# Test Suite

## atompaw¶

### tests/atompaw/Input/t01.in¶

Generation of an atomic data file (pseudopotential file) from ATOMPAW for Carbon

Executable: atompaw

Keywords(s): PAW, atompaw

Author(s): M. Torrent

### tests/atompaw/Input/t02.in¶

Bulk diamond, using the atomic data file generated in test 01

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/atompaw/Input/t03.in¶

Generation of an atomic data file (pseudopotential file) from ATOMPAW for Nickel Same file as the one used in tutorial#paw2, Bloechl’s flavor. One difference : the number of points is 2000 here, while it is 495 in the file Ni.GGA-PBE-paw.abinit.bloechl . This is coherent with the content of the lessons …

Executable: atompaw

Keywords(s): PAW, atompaw

Author(s): M. Torrent

### tests/atompaw/Input/t04.in¶

Bulk Nickel, using the atomic data file generated in test 03

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

## bigdft¶

### tests/bigdft/Input/t00.in¶

H atom within BigDFT. Very quick built-in test, to check that BigDFT is installed.

Executable: abinit

Keywords(s): WVL, abinit, bigdft

Author(s): D. Caliste

### tests/bigdft/Input/t01.in¶

H2 molecule with default parameters. No forces are computed, with steepest decent for the direct minimisation of the wavefunctions.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t02.in¶

H2 molecule with default parameters. No forces are computed, with DIIS for the direct minimisation of the wavefunctions.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t03.in¶

H2 molecule with default parameters. Forces are computed.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t04.in¶

SiH4 molecule with default parameters. This routine tests the program with several different atoms.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t05.in¶

- Galaborane molecule to test the HGH pseudo-potentials.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t06.in¶

Water molecule in a big box

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t07.in¶

Graphene. Test wavelet run on surface

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t09.in¶

SiH4 molecule with truncated convergence to test the computation of the tail correction (see the tl_radius) parameter in the input file.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t10.in¶

H2 molecule with geometry optimisation using BFGS (test the reformating part of the code).

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t11.in¶

Si single atom with fractional occupation.

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t12.in¶

Pt single atom with semi-core electrons, Krack pseudopotentials (pspcod = 10), and colinear spin polarisation (GGA functional).

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t14.in¶

Hypothetical NaTi molecule. Test the diagonalisation scheme with wavelets

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t16.in¶

CO molecule to test the ETSF writing of wavefunctions (need compilation with –enable-bigdft).

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t17.in¶

CO molecule to test the ETSF restart on wavefunctions, without wavefunction reformating (same parameters, still need compilation with –enable-bigdft).

Executable: abinit

Keywords(s): WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t18.in¶

CO molecule to test the ETSF restart inside several datasets, also test the reformating of wavelets after wvl_hgrid changed (need compilation with –enable-bigdft).

Executable: abinit

Keywords(s): ETSF_IO, WVL, abinit

Topic(s): topic_Wavelets

Author(s): D. Caliste

### tests/bigdft/Input/t20.in¶

Simple test for real space computation (using a wavelet based poisson solver), no forces, just an H atom in an empty box. The cut-off is unrealistic. This test tests the following part of the code : * psp spline generation for real space; * local part of potential from pseudo; * ion-ion interaction computation (instead of Ewald); * Hartree potential with Poisson’s solver.

Executable: abinit

Keywords(s): WVL, abinit

Author(s): D. Caliste

### tests/bigdft/Input/t21.in¶

H in isolated boundary conditions (plane waves, NC). Similar to t20.in but check that non cubic boxs can be used with equivalent x, y and z directions.

Executable: abinit

Keywords(s): WVL, abinit

Author(s): D. Caliste

### tests/bigdft/Input/t22.in¶

H2O in isolated boundary conditions (plane waves, NC), try tu use Damiens Poisson cutoff. Water molecule with HGH pseudo-potentials. This checks that a negative value in rhor will not make the Poisson solver crashes on XC computation.

Executable: abinit

Keywords(s): WVL, abinit

Author(s): D. Caliste

### tests/bigdft/Input/t23.in¶

H in isolated boundary conditions (plane waves, PAW). Tests free boundary conditions Poisson solver for PAW.

Executable: abinit

Keywords(s): PAW, WVL, abinit

Author(s): T. Rangel

### tests/bigdft/Input/t31.in¶

H in a box (PAW). PAW projectors are fitted to Gaussians.

Executable: abinit

Keywords(s): PAW, WVL, abinit

Topic(s): topic_Wavelets

Author(s): T. Rangel

### tests/bigdft/Input/t32.in¶

H in a box (PAW). PAW projectors are fitted to Gaussians.

Executable: abinit

Keywords(s): PAW, WVL, abinit

Topic(s): topic_Wavelets

Author(s): T. Rangel

### tests/bigdft/Input/t33.in¶

O2 in a box (NC). ABINIT routines are used (wvl_bigdft_comp=0) Test: DIIS, potential/density mixing

Executable: abinit

Keywords(s): NC, WVL, abinit

Topic(s): topic_Wavelets

Author(s): T. Rangel

### tests/bigdft/Input/t34.in¶

CO2 in a box (PAW). ABINIT routines are used (wvl_bigdft_comp=0) Test: DIIS mixing.

Executable: abinit

Keywords(s): PAW, WVL, abinit

Topic(s): topic_Wavelets

Author(s): T. Rangel

## bigdft_paral¶

### tests/bigdft_paral/Input/t01.in¶

O2 in a box (NC). ABINIT routines are used (wvl_bigdft_comp=0) Test: DIIS, potential/density mixing and parallelism

Executable: abinit

Keywords(s): NC, WVL, abinit

Topic(s): topic_Wavelets

Author(s): M. Torrent, T. Rangel

### tests/bigdft_paral/Input/t02.in¶

CO2 in a box (PAW). ABINIT routines are used (wvl_bigdft_comp=0) Test: DIIS, density mixing

Executable: abinit

Keywords(s): PAW, WVL, abinit

Topic(s): topic_Wavelets

Author(s): M. Torrent, T. Rangel

## built-in¶

### tests/built-in/Input/testin_bigdft.in¶

H atom within BigDFT

Executable: abinit

Keywords(s): abinit, bigdft

### tests/built-in/Input/testin_etsf_io.in¶

Ca atom with PAW, writing a ETSF_IO wavefunction file.

Executable: abinit

Keywords(s): abinit

### tests/built-in/Input/testin_fast.in¶

H2 molecule, determination of the H-H distance by the Broyden algorithm.

Executable: abinit

Keywords(s): NC, abinit

### tests/built-in/Input/testin_libxc.in¶

Bi atom with PAW, GGA PBE from LibXC

Executable: abinit

Keywords(s): abinit

### tests/built-in/Input/testin_v1.in¶

Yb cristal, self-consistent

Executable: abinit

Keywords(s): NC, abinit

### tests/built-in/Input/testin_v5.in¶

HBe molecule, spin-polarized, determination of forces

Executable: abinit

Keywords(s): NC, abinit

### tests/built-in/Input/testin_wannier90.in¶

GaAs crystal with few bands.

Executable: abinit

Keywords(s): abinit, bigdft

## etsf_io¶

### tests/etsf_io/Input/t00.in¶

Ca atom with PAW, writing a ETSF_IO wavefunction file. Very quick built-in test, to check that ETSF_IO is installed.

Executable: abinit

Keywords(s): abinit, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t01.in¶

Bulk water ice 1h, made-up with 8 water molecules. Density is exported using the ETSF I/O file format. Should be a nice system to look at with visualisation tools.

Executable: abinit

Keywords(s): abinit, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t02.in¶

Simple Li-F structure with KSS output. This is a two data set run, the first dataset being a ground state calculation and the second put nbandkss to non-null value to compute the Kohn-Sham structure. The KSS file is generated by ETSF-IO. The density of the first dataset also use ETSF-IO and dataset two is a good test for density restart.

Executable: abinit

Keywords(s): GW, abinit, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t03.in¶

Read the density from test #1 and plot it along [1 1 1] direction using cut3d. This tests the reading part of cut3d with ETSF support.

Executable: cut3d

Keywords(s): cut3d, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t04.in¶

KSS file generation for silicon with a different number of bands in the KSS computation compared to ground-state.

Executable: abinit

Keywords(s): GW, abinit, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t09.in¶

Ca atom in PAW. Test the output of density in PAW formalism with ETSF_IO. Also test the output of the wavefunctions in PAW formalism with ETSF_IO.

Executable: abinit

Keywords(s): PAW, abinit, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t21.in¶

Si2 molecule, static, spin-polarized. Same system as test 49 of v2, except that nctime is non-zero. Test ionmov=6 (Verlet) as well as ionmov=7.

Executable: abinit

Keywords(s): abinit, netcdf

Author(s): D. Caliste

### tests/etsf_io/Input/t22.in¶

Single H atom in a box.. Test of prtvol = -2, so stop after init, and echo in a NETCDF file.

Executable: abinit

Keywords(s): abinit, netcdf

Author(s): D. Caliste

## fast¶

### tests/fast/Input/t00.in¶

H2 molecule, determination of the H-H distance by the Broyden algorithm. Very quick built-in test, to check that ABINIT is working.

Executable: abinit

Keywords(s): NC, abinit

### tests/fast/Input/t01.in¶

Single H atom in box. Uses local psp, which makes initialization time much shorter. This calculation is iterated to convergence. This test case is a good choice for running alone just to get something working fast.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t02.in¶

H2 diatomic molecule, static, to check accurate forces.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t03.in¶

2 special k point Si in 2-atom diamond unit cell. Uses symmetry. mkmem=mkpt, mffmem=1 (“in core” solution), This calculation is also iterated to convergence. ecut too small. Uses original Teter extended norm conserving psp 14si.psp.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t04.in¶

Same as case03, but with mkmem = 0, and mffmem=0 (out-of-core).

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t05.in¶

Same as 03 but run with newer Troullier-Martins psp with core density 14si.pspnc. Start from wf.03 and run irdwfk=1. Also iterated to convergence.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t06.in¶

Restart 05 with wf.05 (irdwfk=1). Instant convergence.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t07.in¶

Restart 05 again, but use ALL 48 cubic symmetries (the above tests don’t bother with the nonsymmorphic ones) to test nonsymmorphic symmetrization.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t08.in¶

Run with frozen wf (wf.05 again)–irdwfk=1, nstep=0. Use same job to produce density file t08o_DEN using prtden=1. Note that energy and stresses should agree among 05, 06, and 08. Slightly different result for stress in case 06 shows evidence of the sensitivity of stress to convergence.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t09.in¶

Run non-scf (iscf=-2) on 2 special points by reading t5o_DEN. Eigenvalues should now agree among 05, 06, and 08, except that 08 will include some unoccupied bands.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t11.in¶

Run non-scf (iscf=-2) for Gamma, X, L band structure for Si.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t12.in¶

Same as 11 but with mkmem = 0, mffmem=0 (out-of-core).

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t14.in¶

Same as 05 but with ecut raised, reading wf.13 to start. Tests boxcut<2.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t16.in¶

Same as 03 but with slightly larger acell. Again has boxcut<2.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t17.in¶

Si2 molecule, static, spin-polarized. Write t17o_DEN (prtden=1).

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t19.in¶

Re-run 17 but in slightly larger box, same ecut, larger ng. (Box is still too small for proper model of Si2.)

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t20.in¶

Conduct relaxation of molecule starting from wf.19, using ionmov=2. (Broyden method).

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t21.in¶

- Conduct same relaxation but use ionmov=1 (molecular dynamics).

Executable: abinit

Keywords(s): abinit

Topic(s): topic_MolecularDynamics

### tests/fast/Input/t23.in¶

- Compute a few unoccupied state eigenvalues for case 17, at two k points. Also checks reading of a density file (t17o_DEN) which was created with a different number of k points (perfectly ok). (Shows inadequacy of this box for Si2 molecule–note enormous dispersion in eigenvalues from k=0 to BZ boundary.)

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t24.in¶

Test an ionic system: KCl. 2 sp k-points.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t25.in¶

Same as 24 but with mkmem = 0, mffmem=0.

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t26.in¶

Test an f-electron system: fcc Yb (Z=70). 2 sp

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t27.in¶

8-atom Si cube to set up brdmin and MD runs with natfix. Output also DEN, POT and GEO files

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t28.in¶

brdmin with natfix. Output also DEN, POT and GEO files

Executable: abinit

Keywords(s): abinit

### tests/fast/Input/t29.in¶

move with natfix. Output also GEO files

Executable: abinit

Keywords(s): abinit

Topic(s): topic_MolecularDynamics

### tests/fast/Input/t30.in¶

This test is due to Z. Levine. It is a run on Si with the bond center at the origin. Also write density and potential with prtden=9 and prtpot=2 .

Executable: abinit

Keywords(s): abinit

## gpu¶

### tests/gpu/Input/t01.in¶

GaAs phonons calculation - norm-conserving psp Test the automatic detection of the GPU and the automatic setting of use_gpu_cuda keyword according to the requested calculation. Ground-states calculations should be run with use_gpu_cuda activated (except if set to 0 in input file) while response fonction calculations should be run with use_gpu_cuda deactivated (at present : ABINIT v7.0).

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Torrent

### tests/gpu/Input/t02.in¶

hcp iron - non magnetic - 2 atoms (metal) Test the use of GPU within Norm-Conserving PseupoPotential formalism. Test multidataset mode with different use_gpu_cuda values. paral_kgb is activated.

Executable: abinit

Keywords(s): NC, abinit

Author(s): M. Torrent

### tests/gpu/Input/t03.in¶

NiO - LDA+U - fcc structure Test the use of GPU within Projector Augmented-Wave formalism. Test ferromagnetic and non-collinear magnetism. ABINIT v7.0: GPU is not used when nspinor=2

Executable: abinit

Keywords(s): LDAU, PAW, abinit

Author(s): M. Torrent

### tests/gpu/Input/t04.in¶

Silicon - diamond structure - PAW - volume relaxation Test the use of GPU within Projector Augmented-Wave formalism. Test structure relaxation (multiple calls to gstate routine).

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/gpu/Input/t05.in¶

NiO - LDA+U - fcc structure - anitferro - PAW Test the use of MPI+GPU

Executable: abinit

Keywords(s): LDAU, PAW, abinit

Author(s): M. Torrent

## libxc¶

### tests/libxc/Input/t00.in¶

Bi atom with PAW, GGA PBE from LibXC Very quick built-in test, to check that LibXC is installed.

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t01.in¶

Isolated Helium atom Compare the results using the native XC library and the corresponding ones of LibXC, in the non-spin-polarized case : 5 LDAs (Teter93, Perdew-Zunger, Wigner, Hedin-Ludqvist, PW92) 7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen) Results are excellent (better than 10 microHa).

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t02.in¶

Isolated Bismuth atom Compare the results using the native XC library and the corresponding ones of LibXC, in the spin-polarized case : 2 LDAs (Teter93, PW92) 7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen) Results are excellent (better than 10 microHa), except for Wu Cohen (must be a bug somewhere).

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t03.in¶

Isolated Oxygen atom Test a few functionals for which HGH pseudopotentials are available (from M. Krack), that are present also in the lib XC, but not in the native ABINIT set of functionals.

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t04.in¶

Isolated Helium atom Test functionals from libXC that were present in ABINITv5 (LDAs and GGAs). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 15 secs to test 45 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t05.in¶

Isolated Bismuth atom Test functionals from libXC that were present in ABINITv5 (LDAs and GGAs). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 20 secs to test 45 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t06.in¶

Isolated Helium atom Test functionals from libXC that have been added in ABINITv6 or were untested in ABINITv5 (LDAs and GGAs). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 10 secs to test 2 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t07.in¶

Isolated Bismuth atom Test functionals from libXC that have been added in ABINITv6 or were untested in ABINITv5 (LDAs and GGAs). Spin-polarized case. This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 2 secs to test 10 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t08.in¶

Isolated Carbon atom Test the Becke-Johnson mGGA functional, generating directly XC potentials. Convergence parameters are quite high, and the test is reasonably portable.

Executable: abinit

Keywords(s): abinit

Author(s): M. Oliveira

### tests/libxc/Input/t09.in¶

Diamond. Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson).

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t10.in¶

Stishovite (a polymorph of SiO2) Test PBEsol in the PAW formalism, using PAW datasets created with atompaw linked with libxc. Note that the value of ixc is not present in the input file, but it is present in the ATOMPAW dataset (pspxc = -116133)

Executable: abinit

Keywords(s): PAW, abinit

Author(s): J. Zwanziger

### tests/libxc/Input/t13.in¶

Isolated Carbon atom Test the mGGA functionals generating directly XC potentials. Similar to test 08, but with smaller acell and ecut. Without the use of a “large” xc_denpos, Tran-Blaha is hard to converge. Hypothesis : there is a strong non-linear region, preventing the Anderson method to work effectively. Note that the default iscf (=7) does not allow to converge with the default xc_denpos ! By contrast, things are much better behaved with xc_denpos on the order of 1.0e-7 .

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t17.in¶

Isolated Helium atom Test functionals from libXC 1.1 that were untested before ABINIT v6.12 (libxc 1.0.0.1 was used). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 5 secs to test 18 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t18.in¶

Isolated Bismuth atom Test functionals from libXC that were untested before ABINIT v6.12 (libxc 1.0.0.1 was used). Spin-polarized case. This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 5 secs to test 18 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t19.in¶

Argon solid, experimental lattice parameter. Realistic parameters are used (ecut=20, ngkpt=2x2x2 shifted 4 times, but centered on Gamma). Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson). The LDA gap is observed at Gamma : 8.071 eV, is in reasonable agreement with the gap from the TB paper PRL 102, 226401 (2009), where it is mentioned to be 8.16 eV. The mGGa gap is 14.688 eV. The TB paper mentions 13.91 eV. The experimental value is 14.20 eV. The reading of the kinetic energy density, to start a non-SCF calculation is not yet implemented, as of ABINITv6.12.0 . This test was used to examine the speed of the convergence in case of elongated cells, up to 16 atoms. The mGGA convergence was found to be similar to the LDA convergence. Also, test non-self-consistent mGGA calculation, with reading of the previously produced _DEN and _KDEN files.

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t20.in¶

Isolated Helium atom Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used). This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 10 secs to test 40 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t21.in¶

Isolated Bismuth atom Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used). Spin-polarized case. This is to check the portability for different platform. Extremely quick (nstep=1, nline=1). Less than 10 secs to test 40 functionals …

Executable: abinit

Keywords(s): abinit

### tests/libxc/Input/t41.in¶

Diamond: hybrid functional calculation with the GW code Perturbative approach to the HSE06, PBE0, and B3LYP band gaps HSE06 and PBE0 tests temporarily disabled, waiting for the next version of the libxc)

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval

### tests/libxc/Input/t42.in¶

Diamond: hybrid functional calculation with the GW code Self-consistent approach to the HSE06 band structure based on a unitary transform of a subset of LDA wavefunctions

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval

### tests/libxc/Input/t43.in¶

Diamond: hybrid functional calculation HSE with the GW code. The Fock exchange mixing parameter is tunable.

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval, W. Chen

### tests/libxc/Input/t44.in¶

Diamond: G0W0 @ scHSE06 calculation. Monitor the direct gap at Gamma. First, with the scGW methodology based on a Kohn-Sham basis, then doing the scHSE06 using the planewave basis, followed by a one-shot G0W0. The agreement is reasonable with the parameters used in the automatic test, but can be improved with better parameters (esp. nband), see later. At the PBE level, the (KS) band gap is 5.231 eV, At the scHSE06 level, the Kohn-Sham basis delivers 6.834 eV, while the plane wave basis delivers 6.850 eV. At the G0W0-scHSE06 level, the Kohn-Sham basis delivers 7.314 eV, while the plane wave basis delivers 7.344 eV. The macroscopic dielectric constant (at Gamma) is 9.3698 from PBE, 5.8309 from scHSE06(KS) and 5.8202 from scHSE06(planewaves). These calculations have also been done with better parameters, in order to observe a better agreement between the KS basis set and the planewave basis set (ecut 20 ecutsigx 20 nband 30 gw_qprange 30 - note however that ecuteps 2 is low), at the expense of CPU time.. At the PBE level, the (KS) band gap was 5.661 eV, At the scHSE06 level, the Kohn-Sham basis delivered 7.340 eV, while the plane wave basis delivered 7.341 eV. At the G0W0-scHSE06 level, the Kohn-Sham basis delivered 7.806 eV, while the plane wave basis delivered 7.807 eV. The macroscopic dielectric constant (at Gamma) was 7.845 from PBE, 5.033 from scHSE06(KS) and 5.032 from scHSE06(planewaves).

Executable: abinit

Keywords(s): GW, abinit

Topic(s): topic_Hybrids, topic_Susceptibility, topic_SelfEnergy

Author(s): F. Bruneval and X. Gonze

### tests/libxc/Input/t45.in¶

Diamond: G0W0 @ scHSE06 calculation. Monitor the direct gap at Gamma. The pseudopotential includes a non-linear XC core correction.

Executable: abinit

Keywords(s): GW, abinit

Topic(s): topic_Hybrids, topic_Susceptibility, topic_SelfEnergy

Author(s): X. Gonze

### tests/libxc/Input/t51.in¶

Test of PBE0 in sequential case, norm conserving, from LibXC

Executable: abinit

Keywords(s): FAILS_IFMPI, HF, PBE0, abinit

Author(s): C. Martins, X. Gonze

### tests/libxc/Input/t52.in¶

Test of HSE06 and HSE03 in sequential case, norm conserving, from LibXC XG170501 : I would have expected HSE06 and HSE03 total energies to be quite close to each other, which is not true, as LDA gives -7.867332Ha, HSE06 gives -7.887495 Ha and HSE03 gives -7.963222 Ha . Might be a problem ?

Executable: abinit

Keywords(s): FAILS_IFMPI, HF, abinit

Author(s): C. Martins, X. Gonze

### tests/libxc/Input/t53.in¶

Test of HSE06 in PAW

Executable: abinit

Keywords(s): HF, abinit

Author(s): F. Jollet

### tests/libxc/Input/t67.in¶

N2 molecule non-spin-polarized, in a big box. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization. Test the geometry convergence in the hybrid functional case The results obtained with underconverged ecut (ecut 18) and box size (5 4 4 Angstrom) compare favourably with those mentioned in Arnardi’s report, as well as with those of VASP. Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : Present calculation (ecut 18, 5 4 4 box) : 1.101, 1.084, 1.085 Angstrom Better calculation (ecut 22, 6 5 5 box) : 1.102, 1.086, 1.086 Angstrom ABINIT Arnardi report (ecut acell unknown): 1.103, 1.091, 1.092 Angstrom VASP Arnardi report (ecut acell unknown) : 1.103, 1.089, NA Angstrom Experimental : 1.098 Angstrom.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_Hybrids

Author(s): X. Gonze

### tests/libxc/Input/t68.in¶

CH molecule spin-polarized, in a big box. Norm conserving : first PBE, then PBE0, then HSE06. Interatomic distance optimization. Test the geometry convergence in the hybrid functional case The results obtained with underconverged ecut (ecut 15) and box size (4 3 3 Angstrom) compare favourably with those mentioned in Arnardi’s report, as well as with those of VASP. Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : Present calculation (ecut 13, 5 4 4 box) : 1.138, 1.130, 1.131 Angstrom Better calculation (ecut 18, 7 6 6 box) : 1.135, 1.124, 1.125 Angstrom ABINIT Arnardi report (ecut acell unknown): 1.136, 1.124, 1.124 Angstrom VASP Arnardi report (ecut acell unknown) : 1.136, 1.124, NA Angstrom Experimental : 1.120 Angstrom.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_Hybrids

Author(s): X. Gonze

### tests/libxc/Input/t69.in¶

CH molecule spin-polarized, in a big box. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization. Test the geometry convergence in the hybrid functional case The results obtained with slightly better converged ecut (ecut 15) and box size (6 5 5 Angstrom) compare favourably with those mentioned in Arnardi’s report, as well as with those of VASP. Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : Present calculation (ecut 13, 5 4 4 box) : 1.130, 1.121, 1.122 Angstrom Better calculation (ecut 15, 6 5 5 box) : 1.136, 1.125, 1.126 Angstrom Even better calculation (ecut 18, 7 6 6 box) : 1.138, 1.126, 1.127 Angstrom ABINIT Arnardi report (ecut acell unknown) : 1.136, 1.124, 1.124 Angstrom VASP Arnardi report (ecut acell unknown) : 1.136, 1.124, NA Angstrom Experimental : 1.120 Angstrom.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_Hybrids

Author(s): X. Gonze

### tests/libxc/Input/t70.in¶

CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid spurious degeneracy effects coupled to occupation numbers rapidly changing. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/libxc/Input/t71.in¶

CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid spurious degeneracy effects coupled to occupation numbers rapidly changing. PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/libxc/Input/t72.in¶

Crystalline aluminum, primitive cell. Test of downsampling for HSE06, PBE0, HSE03. 2x2x2 with 4 shifts for the k point grid in the FBZ 1x1x1 with 4 shifts for the k point grid for the Fock operator in the FBZ Testing of many hybrid functionals (variations of the hyb_* input variables), Tests were performed with a k-point grid 16x16x16 (without additional shift), to try to recover the nice behaviour of the HSE03 with down sampling shown in Marsman et al JPCM 20, 064201 (2008), Fig. 1 (there, the reference was 24x24x24) In all the cases (HSE03 libxc, HSE03 VASP, HSE06 - even clearing the issue with the definition of HSE03 dataset 4&5) the downsampling does NOT perform well …

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/libxc/Input/t73.in¶

Crystalline aluminum, conventional cell. Test of downsampling for HSE06, PBE0, HSE03. 2x2x2 for the k point grid in the FBZ 1x1x1 for the k point grid for the Fock operator in the FBZ The results can be directly compared with those of the test libxc#72, which use a primitive cell, instead of the conventional one here. The k point sampling (and down sampling) perfectly match. The observed difference is only due to the differing xc correlation real space sampling. Of course, the total energy from the present test is to be divided by 4, to find a total energy per atom. The results are, in Ha/atom (present test for conventional cell / previous for primitive cell / difference): LDA -2.075 716 / -2.075 718 / 0.000 002 HSE06 -2.095 513 / -2.095 539 / 0.000 026 PBE0 -2.081 192 / -2.081 193 / 0.000 001 HSE03 -2.123 089 / -2.123 117 / 0.000 028 The real space grid sampling cannot appear at the level of the Fock operator, that is completely formulated in reciprocal space. The real space functional from HSE06 and HSE03 is apparently more affected by the real space sampling than the one from LDA and PBE0 …

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/libxc/Input/t74.in¶

Crystalline aluminum, primitive cell. Test of downsampling for HSE06, PBE0, HSE03. Testing of many hybrid functionals (variations of the hyb_* input variables). See more information in test libxc#72. The present test differns by the use of a different pseudopotential, that includes a non-linear core correction.

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/libxc/Input/t81.in¶

Silicon Test the equivalence between the internal and LibXC implementations of various XC functionals for the response functions (thus, the XC kernel is also tested). The test includes 3 different functionals: 1) Perdew-Zunger: ixc=2 and ixc=-001009 2) PBE: ixc=11 and ixc=-101130 3) Perdew-Wang92: ixc=7, ixc=-001012, and ixc=-001013 The results for PBE and Perdew-Wang92 (ixc=-001013) are not equivalent unless some constants are changed in 56_xc/xcpbe.F90 by uncommenting some lines indicated by GMR. Note that the underlying FFT grid does not have the symmetry of the lattice.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): G.-M. Rignanese

### tests/libxc/Input/t82.in¶

Silicon Test the equivalence between the internal and LibXC implementations of the Perdew-Zunger XC functionals for the response functions (thus, the XC kernel is also tested) in PAW.

Executable: abinit

Keywords(s): DFPT, PAW, abinit

Author(s): G.-M. Rignanese

## mpiio¶

### tests/mpiio/Input/t01.in¶

Si in diamond structure; 60 special points in core; low ecut. Test localrdwf=1

Executable: abinit

Keywords(s): NC, abinit

### tests/mpiio/Input/t21.in¶

Si, Bulk, 2 atoms, paral_kgb. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_MolecularDynamics

### tests/mpiio/Input/t22.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_MolecularDynamics

### tests/mpiio/Input/t24.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over FFT and kpoints: npband*npfft*npkpt=1*2*2=4 processors. In test tY.in we check other distributions for guarantee.

Executable: abinit

Keywords(s): PAW, abinit

### tests/mpiio/Input/t25.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over bands and spins: npband*npfft*npkpt=2*1*2=4 processors. In addition, we also test here various features of bandfft-kpt parallelisation In particular, the bandpp, istwfk=2 and wfoptalg=14 variables.

Executable: abinit

Keywords(s): PAW, abinit

### tests/mpiio/Input/t26.in¶

C-diamond, Bulk, 2 atoms, with PAW. Test the IO routines with paral_kgb in [1, 0] and different combinations of parameters (npfft, npband, npkpt). Test the plane wave load balancing procedure (pw_unbal_thresh). Test also the computation of PJDOS.

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Giantomassi

### tests/mpiio/Input/t27.in¶

C-diamond, Bulk, 2 atoms, with NC pseudo generated with oncvps-3.2.3. Test the IO routines with paral_kgb in [1, 0] and different combinations of parameters (npfft, npband, npkpt). Test also prtdos (PJDOS) in parallel with MPI-FFT. Similar to t26.in

Executable: abinit

Keywords(s): NC, PSP8, abinit

Author(s): M. Giantomassi

### tests/mpiio/Input/t28.in¶

GaAs with PAW and spin-orbit coupling. 2x2x2 K grid; low cut-off for test Test paral_kgb==1 with MPI-FFT/spinor parallelization, the IO of the WFK file, the output of potential files and the calculation of PJDOS in parallel (PW term + on-site contributions)

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Giantomassi

### tests/mpiio/Input/t42.in¶

He FCC solid in conventional cell (4 atoms). Test the recursion algorithm (for high-temperature calculations). Only with 0 and 4 procs.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_Recursion

### tests/mpiio/Input/t49.in¶

Si, Bulk, 2 atoms, parallel IO. Test of ground state Only with 4 procs, no sequential version (tests accesswf 1)

Executable: abinit

Keywords(s): NC, abinit

### tests/mpiio/Input/t51.in¶

C-diamond, Bulk, 2 atoms, NC pseudos. Test the IO routines for a typical DFPT calculation

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Giantomassi

### tests/mpiio/Input/t62.in¶

This test check the parallelization over atomic sites both for the ground state and response function features (within PAW formalism), together with parallelization over perturbations. Computation of phonons and response to electric field within PAW (both q=0 and q/=0) Test on AlAs structure inspired by v6/t62. Ground state, DDK, effective charges and dielectric tensor are computed. Phonon modes at q=0 are computed. Phonon modes at q=(¼, 0, 0) and q=(-¼, ½/¼) are computed. Note: Charge neutrality is not achieved with the present dataset, but can be easily reached by increasing some parameters; for instance: (ngkpt 8 8 8, ecut 15., pawecutdg 30.) gives Z(Al)=2.1184310, Z(As)=-2.1184804

Executable: abinit

Keywords(s): DDK, DFPT, PAW, abinit

Author(s): M. Delaveau, M. Torrent

### tests/mpiio/Input/t69.in¶

GaAs linear response with NC. Test the parallelisation on perturbations

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/mpiio/Input/t99.in¶

NiO with 4 atoms in DMFT low cutoff, low number of k-points DMFT with hubbard I tested with self-consistency over density Test of paral_kgb with DMFT

Executable: abinit

Keywords(s): DMFT, PAW, abinit

Author(s): B. Amadon

## paral¶

### tests/paral/Input/t01.in¶

Si in diamond structure; 60 special points in core; low ecut.

Executable: abinit

Keywords(s): NC, abinit

### tests/paral/Input/t02.in¶

Si in diamond structure; 60 special points, not in core; low ecut.

Executable: abinit

Keywords(s): NC, abinit

### tests/paral/Input/t03.in¶

Molybdenum slab (5 atoms+3 vacuum), with ixc=1. 4 k-points, in core. Use iprcel=45 for SCF cycle.

Executable: abinit

Keywords(s): NC, abinit

### tests/paral/Input/t05.in¶

N2 molecule Test TDDFT in parallel, with nsppol=2 even if the molecule is non spin-polarized

Executable: abinit

Keywords(s): NC, TDDFT, abinit

Topic(s): topic_TDDFT

### tests/paral/Input/t06.in¶

LiNbO3, parallelism over k points (coming from test v4#55 written by MVeithen, then modified by DHamann) Test parallelism of the Berry phase calculation, and finite electric field calculation.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): D.R. Hamann, M. Veithen

### tests/paral/Input/t07.in¶

PAW Berrys Phase calculation of Born effective charge in AlAs by finite electric fields (contributed by J. Zwanziger, adapted from efield tutorial). The need to have the number of points a multiple of the number of processor is not convenient …

Executable: abinit

Keywords(s): DFPT, PAW, abinit

Topic(s): topic_Berry

Author(s): J. Zwanziger

### tests/paral/Input/t08.in¶

Test the string method within parallelization over images Inspired by test v6#22. Hydrogen diatomic molecule in a cell, close to BCC 7 images, exploring the transition path. Three datasets, testing each value of prtvolimg. Processors distribution automatically determined:

Executable: abinit

Keywords(s): IMAGES, PAW, abinit

Topic(s): topic_parallelism, topic_TransPath

Author(s): M. Torrent

### tests/paral/Input/t09.in¶

Crystalline aluminum, conventional cell. Test of downsampling for PBE0. Examine grids whose density of points increase by steps of 2. Results for the full set (including datasets 24 to 27, not allowed by default) etotal22 -8.4795130935E+00 etotal23 -8.3994691038E+00 etotal24 -8.2706392613E+00 etotal25 -8.3398116419E+00 etotal26 -8.3799857985E+00 etotal27 -8.3581360592E+00 etotal28 -8.3742420892E+00 Note that dataset 23 corresponds to a non-symmetris 4 point grid. So, it is not expected to perform well, but is included for testing purposes only. Interestingly, the dataset 25 performs apparently better than the dataset 26.

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/paral/Input/t100.in¶

read xml and generate effective potential in XML file and run NPT MD

Executable: multibinit

Keywords(s): Effective potential, multibinit

Author(s): A. MARTIN

### tests/paral/Input/t101.in¶

read ddb and HIST, fit the anharmonic part and generate effective potential

Executable: multibinit

Keywords(s): Effective potential, multibinit

Author(s): A. MARTIN

### tests/paral/Input/t102.in¶

read ddb and HIST, fit the anharmonic part and generate effective potential

Executable: multibinit

Keywords(s): Effective potential, multibinit

Author(s): A. MARTIN

### tests/paral/Input/t21.in¶

Si, Bulk, 2 atoms, paral_kgb. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_parallelism, topic_MolecularDynamics

### tests/paral/Input/t22.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 0 and 4 procs.

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_parallelism, topic_MolecularDynamics

### tests/paral/Input/t24.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over FFT and kpoints: npband*npfft*npkpt=1*2*2=4 processors. In test tY.in we check other distributions for guarantee.

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_parallelism

### tests/paral/Input/t25.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test the triple parallelisation. We cannot check the distribution npband*npfft*npkpt=2*2*2=8 processors, this number being not allowed in the test procedure. Here, we only test the parallelisation over bands and spins: npband*npfft*npkpt=2*1*2=4 processors. In addition, we also test here various features of bandfft-kpt parallelisation In particular, the bandpp, istwfk=2 and wfoptalg=14 variables.

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_parallelism

Author(s): A. Levitt

### tests/paral/Input/t26.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 4 procs. Same of test R:test the automatic parallelisation

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_parallelism

### tests/paral/Input/t27.in¶

C-diamond, Bulk, 2 atoms, with PAW. Test of ground state with different occs(7 and 0), and also ionmov 2. Only with 4 procs. test the automatic parallelisation when a processor is unoccupied.

Executable: abinit

Keywords(s): PAW, abinit

### tests/paral/Input/t28.in¶

Test the parallelization over spinorial components of WF Bi A7 structure (2 atoms, treated as semi-conductor), using PAW, within LDA and spin-orbit coupling. - with zero magnetization (nspden=1, nspinor=2) - with non-collinear magnetism (nspden=4, nspinor=2)

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/paral/Input/t29.in¶

C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Test MPI-FFT with 2 processors, istwfk=2 and bandpp 2

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_parallelism

Author(s): M. Giantomassi

### tests/paral/Input/t30.in¶

Chebyshev, C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. Also test gemm_nonlop

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_parallelism

Author(s): A. Levitt

### tests/paral/Input/t41.in¶

Gold, 8 atom supercell, with PAW. Test lotf_nitex, lotf_classic, lotf_version, lotf_nneigx. These variables, concerning LOTF method, are taken into account only if the enable_lotf=”yes” is used in configuration.

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Mancini, S. Mazevet

### tests/paral/Input/t51.in¶

FCC Al metallic; 10 special points

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_parallelism

### tests/paral/Input/t52.in¶

FCC Al; non-selfconsistent computation of wavefunctions

Executable: abinit

Keywords(s): NC, abinit

### tests/paral/Input/t53.in¶

FCC Al metallic; 10 phonon at ¼ ⅛ ⅛

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/paral/Input/t54.in¶

GaAs in zinc-blende structure; GS and RF calculation (similar to test v2 #30, except that only two q points are considered) the 5-th dataset compute 3DTE. localrdwf=1 Also check parallelism for Raman calculations.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Topic(s): topic_nonlinear

### tests/paral/Input/t55.in¶

GaAs in zinc-blende structure; GS and RF calculation (similar to set E, except that localrdwf=0)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/paral/Input/t56.in¶

Fe in FCC structure; GS and RF calculation (RF at q=0 0 0) Test the parallelism on both spin and k points

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/paral/Input/t57.in¶

GaAs in zinc-blende structure; GS and RF calculation (similar to set E, except that mkmem, mkqmem, mk1mem=0)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/paral/Input/t59.in¶

Calculation of the electron-phonon band structure renormalisation for Diamond, due to the phonon at the Gamma point. The computation with ecut=20 Ha and elph2_imagden 0.0 gives 24.482 meV for the HOMO shift at Gamma, while the finite-difference of phonon frequencies gives 28.975 meV, in excellent agreement with frozen-phonon changes of HOMO eigenenergy. The difference is due to the Non-Site-Diagonal Debye-Waller contribution, that was explicitly obtained by a finite-difference approach.

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

### tests/paral/Input/t60.in¶

Diamond. Diamond dynamical temperature-dependent of the electronic structure. Three q-points are computed. Test of the parallelization. Must be compared with v7/Refs/t55.out

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

Author(s): S. Ponc'e

### tests/paral/Input/t62.in¶

Test paral_kgb 0 eigensolver and IO routines with idle processors.

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Giantomassi

### tests/paral/Input/t71.in¶

Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over k points.

Executable: abinit

Keywords(s): GW, NC, abinit

Author(s): R. Shaltaf

### tests/paral/Input/t72.in¶

Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over bands

Executable: abinit

Keywords(s): GW, NC, abinit

Author(s): M. Giantomassi

### tests/paral/Input/t73.in¶

Si, Bulk, 2 atoms, qp-SC calculation, parallelism over k points

Executable: abinit

Keywords(s): GW, NC, abinit

Author(s): F. Bruneval

### tests/paral/Input/t74.in¶

Si, Bulk, 2 atoms, parallelism over k-points for the WFK file creation parallelism over bands for GW without PPM

Executable: abinit

Keywords(s): GW, NC, abinit

Author(s): F. Bruneval

### tests/paral/Input/t75.in¶

Na2, Molecule, 2 atoms, parallelism over bands for scfGW with a cutoffed interaction

Executable: abinit

Keywords(s): GW, NC, abinit

Author(s): F. Bruneval

### tests/paral/Input/t76.in¶

Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials.

Executable: abinit

Keywords(s): BSE, GW, NC, abinit

Topic(s): topic_BSE

Author(s): M. Giantomassi

### tests/paral/Input/t77.in¶

Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)

Executable: abinit

Keywords(s): GW, GWLS, abinit

Topic(s): topic_GWls

Author(s): J. Laflamme Janssen

### tests/paral/Input/t91.in¶

Test k-point parallelization for selfconsistent DFT+DMFT calculations. NiO

Executable: abinit

Keywords(s): DMFT, PAW, abinit

Author(s): B. Amadon

### tests/paral/Input/t92.in¶

Test CT-QMC parallelism

Executable: abinit

Keywords(s): CTQMC, DMFT, abinit

Author(s): B. Amadon, J. Bieder

### tests/paral/Input/t93.in¶

Test of HF in parallel. NB: HF does not support MPI-IO. gmatteo will add support for HDF5 when this test will succeed with MPI-IO. For the time being, this test is disabled when we are in netcdf mode.

Executable: abinit

Keywords(s): HF, abinit

Topic(s): topic_Hybrids

Author(s): C. Martins

### tests/paral/Input/t94.in¶

Test of PBE0-⅓ in parallel NB: HF does not support MPI-IO. gmatteo will add support for HDF5 when this test will succeed with MPI-IO. For the time being, this test is disabled when we are in netcdf mode.

Executable: abinit

Keywords(s): HF, PBE0, abinit

Topic(s): topic_Hybrids

Author(s): C. Martins

### tests/paral/Input/t95.in¶

Computation of elastic tensor and internal strain in DFPT+PAW Ground state is computed. DFPT is computed

Executable: abinit

Keywords(s): DFPT, ELASTIC, PAW, abinit

Author(s): A. MARTIN

### tests/paral/Input/t96.in¶

reed ddb and generate effective potential in XML file

Executable: multibinit

Keywords(s): Effective potential, multibinit

Author(s): A. MARTIN

### tests/paral/Input/t97.in¶

read xml and generate effective potential in XML file

Executable: multibinit

Keywords(s): Effective potential, multibinit

Author(s): A. MARTIN

### tests/paral/Input/t98.in¶

read xml and generate effective potential in XML file

Executable: multibinit

Keywords(s): Effective potential, multibinit

Author(s): A. MARTIN

### tests/paral/Input/t99.in¶

Test CT-QMC within DMFT in ABINIT and QMC solver from TRIQS for VSrO3 NSCF over density

Executable: abinit

Keywords(s): CTQMC, DMFT, PAW, TRIQS, abinit

Author(s): B. Amadon, V. Planes

## psml¶

### tests/psml/Input/t01.in¶

Bulk silicon, in the diamond structure, to compare with PSML results from t05 and t09

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): M. Verstraete, Y. Pouillon

### tests/psml/Input/t02.in¶

Bulk iron, with and without spin-polarization, to compare with the PSML results of t06 and t10

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): M. Verstraete, Y. Pouillon

### tests/psml/Input/t03.in¶

Partial cut-off energy convergence study of bulk FCC aluminium, to compare with the PSML results of t07 and t11

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): Y. Pouillon

### tests/psml/Input/t04.in¶

Total energy vs. cell size for bulk FCC aluminium, to compare with the PSML results of t08 and t12

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): Y. Pouillon

### tests/psml/Input/t05.in¶

Bulk silicon, in the diamond structure

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): M. Verstraete, Y. Pouillon

### tests/psml/Input/t06.in¶

Bulk iron, with and without spin-polarization

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): M. Verstraete, Y. Pouillon

### tests/psml/Input/t07.in¶

Partial cut-off energy convergence study of bulk FCC aluminium

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): Y. Pouillon

### tests/psml/Input/t08.in¶

Total energy vs. cell size for bulk FCC aluminium

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): Y. Pouillon

### tests/psml/Input/t09.in¶

Bulk silicon, in the diamond structure

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): J. Junquera, M. Verstraete, Y. Pouillon

### tests/psml/Input/t10.in¶

Bulk iron, with and without spin-polarization

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): J. Junquera, M. Verstraete, Y. Pouillon

### tests/psml/Input/t11.in¶

Partial cut-off energy convergence study of bulk FCC aluminium

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): J. Junquera, Y. Pouillon

### tests/psml/Input/t12.in¶

Total energy vs. cell size for bulk FCC aluminium

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): J. Junquera, Y. Pouillon

### tests/psml/Input/t13.in¶

Total energy vs. cell size for bulk FCC gold

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): J. Junquera, Y. Pouillon

### tests/psml/Input/t14.in¶

Total energy vs. cell size for bulk FCC gold

Executable: abinit

Keywords(s): NC, PSML, abinit

Author(s): J. Junquera, Y. Pouillon

## seq¶

### tests/seq/Input/tsv2_81.in¶

- Nitrogen atom in a big box, spin-polarized. Compute Berry phase for atom at different positions.

Executable: abinit

Keywords(s): NC, abinit

### tests/seq/Input/tsv2_82.in¶

GaAs, zinc-blende structure. Compute Berry phase along 0 0 1, using a 4x4x10 sampling.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/seq/Input/tsv3_03.in¶

Zinc-blende GaAs (2 atoms per unit cell), using HGH psps. Test the computation of the Berry phase. Grid sampling is very rough, for speed. 8 dataset, testing all combinations of location of wfs (memory or disk), spin polarisation, use (or non-use) of time-reversal symmetry.

Executable: abinit

Keywords(s): NC, abinit

Author(s): M. Veithen

### tests/seq/Input/tsv3_04.in¶

Zinc-blende GaAs (2 atoms per unit cell), using old, rather inaccurate psps. Computation of the Berry phase. Test the doubling of the step of the sampling.

Executable: abinit

Keywords(s): NC, abinit

### tests/seq/Input/tsv3_05.in¶

Si in diamond structure; 2 special points; low ecut. With a 4x4x4 k point grid (!only one shift, but OK because symmetry is imposed), compute the dielectric constant by two different techniques

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/seq/Input/tsv4_55.in¶

LiNbO3, rhombohedral. Test finite electric field Check the corectness of the symmetry operations with non-zero tnons.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/seq/Input/tsv4_78.in¶

AlAs, zinc-blende structure. Finite electric field calculation In order to perform a first-principles calculation in an electric field, the wavefunctions must be initialized properly. Therefore, I do first a GS calculation to obtain the WF in the whole BZ under zero electric field. Then, I increase the electric field slowly in successive datasets. The calculation for each dataset is initialized using the WF of a previous one. I consider both positive and negative electric fields. WARNING : HAS BEEN TRANSFERRED TO tests/seq

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/seq/Input/tsv4_80.in¶

CrystallIne AlAs first three runs are for calculation of ground state at finite electric field the fourth run gets the gs wavefunction and then do response calculation the wavevector q is commensurate with lattice so gs wfs at q+k are not needed.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/seq/Input/tsv4_90.in¶

Crystalline silicon : print the pwfn.data file, for use in a subsequent run of the CASINO code.

Executable: abinit

Keywords(s): NC, abinit

### tests/seq/Input/tsv5_112.in¶

NaF Sodium Fluoride FCC (rocksalt structure) with 2 atoms per cell. Test computation of the Berry phase in PAW.

Executable: abinit

Keywords(s): DFPT, PAW, abinit

Author(s): P. Hermet

### tests/seq/Input/tsv5_113.in¶

GaAs with 2 atoms per cell. Test computation of the Berry phase in PAW, with GGA functional. WARNING : HAS BEEN TRANSFERRED TO tests/seq

Executable: abinit

Keywords(s): DFPT, PAW, abinit

Author(s): P. Hermet

### tests/seq/Input/tsv6_121.in¶

PbTiO3 in the tetragonal geometry. Test berryopt=14 (finite reduced electric field calculation, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit

Keywords(s): abinit

### tests/seq/Input/tsv6_122.in¶

PbTiO3 in the tetragonal geometry. Test berryopt=16 (finite reduced electric displacement field calculation, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit

Keywords(s): abinit

### tests/seq/Input/tsv6_123.in¶

PbTiO3 in the tetragonal geometry. Test berryopt=4 (finite electric field calculation, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit

Keywords(s): abinit

### tests/seq/Input/tsv6_124.in¶

PbTiO3 in the tetragonal geometry. Test berryopt=6 (finite electric displacement field calculation, relaxing cell perameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit

Keywords(s): abinit

### tests/seq/Input/tsv6_125.in¶

Test berryopt=17 (mixed finite electric field and electric displacement field boundary condition, relaxing cell parameters, e.g. optcell=2) (XG120616 : tranferred to tests/seq)

Executable: abinit

Keywords(s): abinit

### tests/seq/Input/tsv6_126.in¶

AlAs case, to test the “polcen” in finite reduced electric field calculation. (XG120616 : tranferred to tests/seq)

Executable: abinit

Keywords(s): abinit

### tests/seq/Input/tsv7_70.in¶

PAW Berrys Phase calculation of forces in finite electric fields (contributed by J. Zwanziger, adapted from efield tutorial.) Cannot be executed with more than 1 MPI node.

Executable: abinit

Keywords(s): DFPT, PAW, abinit

Author(s): J. Zwanziger

## tutoparal¶

### tests/tutoparal/Input/tdfpt_03.in¶

BaTiO3 linear response calculation

Executable: abinit

Keywords(s): NC, abinit

### tests/tutoparal/Input/tdfpt_04.in¶

BaTiO3 linear response calculation

Executable: abinit

Keywords(s): NC, abinit

### tests/tutoparal/Input/tgspw_01.in¶

Gold with one vacancy (107 atoms of gold).

Executable: abinit

Keywords(s): abinit

Author(s): F. Bottin

### tests/tutoparal/Input/tgspw_02.in¶

Executable: abinit

Keywords(s): abinit

Author(s): F. Bottin

### tests/tutoparal/Input/tgspw_03.in¶

Executable: abinit

Keywords(s): abinit

Author(s): F. Bottin

### tests/tutoparal/Input/tmbt_1.in¶

GW calculation for crystalline alpha-quartz. Preparatory GS run.

Executable: abinit

Keywords(s): GW, abinit

Author(s): M. Giantomassi

### tests/tutoparal/Input/tmbt_2.in¶

GW calculation for crystalline alpha-quartz. Screening calculation

Executable: abinit

Keywords(s): GW, abinit

Author(s): M. Giantomassi

### tests/tutoparal/Input/tmbt_3.in¶

GW calculation for crystalline alpha-quartz. Screening calculation with Hilbert transform

Executable: abinit

Keywords(s): GW, abinit

Author(s): M. Giantomassi

### tests/tutoparal/Input/tmbt_4.in¶

GW calculation for crystalline alpha-quartz. Sigma calculation

Executable: abinit

Keywords(s): GW, abinit

Author(s): M. Giantomassi

### tests/tutoparal/Input/tstring_01.in¶

Hydronium ion + NH3 molecule Ground state calculation keeping O and H atoms fixed

Executable: abinit

Keywords(s): abinit

## tutoplugs¶

### tests/tutoplugs/Input/tw90_1.in¶

Test interface with Wannier90 (NC pseudos)

Executable: abinit

Keywords(s): abinit

### tests/tutoplugs/Input/tw90_2.in¶

Test interface with Wannier90 (PAW calculation)

Executable: abinit

Keywords(s): PAW, abinit

### tests/tutoplugs/Input/tw90_3.in¶

Silane SiH4. Generation of Wannier functions via Wannier90 code.

Executable: abinit

Keywords(s): NC, abinit

### tests/tutoplugs/Input/tw90_4.in¶

Test Wannier90 interface with NC pseudos

Executable: abinit

Keywords(s): NC, abinit

## tutorespfn¶

### tests/tutorespfn/Input/tdepes_1.in¶

Temperature dependence calculation of diamond.

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

Author(s): S. Ponc'e

### tests/tutorespfn/Input/tdepes_2.in¶

Temperature dependence calculation of diamond. Quick determination of the k-point grid in the IBZ.

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

Author(s): S. Ponc'e

### tests/tutorespfn/Input/tdepes_3.in¶

Temperature dependence calculation of diamond.

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

Author(s): S. Ponc'e

### tests/tutorespfn/Input/tdepes_4.in¶

Temperature dependence calculation of diamond.

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

Author(s): S. Ponc'e

### tests/tutorespfn/Input/telast_1.in¶

AlAs in hypothetical wurzite (hexagonal) structure Structural optimization run

Executable: abinit

Keywords(s): abinit

Author(s): D. Hamann

### tests/tutorespfn/Input/telast_2.in¶

AlAs in hypothetical wurzite (hexagonal) structure Response function calculation for: * rigid-atom elastic tensor * rigid-atom piezoelectric tensor * interatomic force constants at gamma * Born effective charges

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): D. Hamann

### tests/tutorespfn/Input/telast_3.in¶

The input file for the anaddb code

Executable: anaddb

Keywords(s): DFPT, NC, anaddb

Author(s): D. Hamann

### tests/tutorespfn/Input/telast_4.in¶

AlAs in hypothetical wurzite (hexagonal) structure Finite-difference calculation for c-axis strain increment ± 0.0001

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): D. Hamann

### tests/tutorespfn/Input/telast_5.in¶

AlAs in hypothetical wurzite (hexagonal) structure Alternative response function calculation for some rigid-atom piezoelectric tensor elements.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): D. Hamann

### tests/tutorespfn/Input/telast_6.in¶

Al fcc metal - elastic constant calculation

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): D. Hamann

### tests/tutorespfn/Input/teph_1.in¶

the sequence of datasets makes the ground states and all of the explicit perturbations of the single Al atom in all directions, for the irreducible qpoints in a 2x2x2 grid. Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)

Executable: abinit

Keywords(s): DFPT, EPH, NC, abinit

Author(s): M. Verstraete

### tests/tutorespfn/Input/teph_2.in¶

Input file for anaddb

Executable: mrgddb

Keywords(s): DFPT, EPH, NC, mrgddb

Author(s): M. Verstraete

### tests/tutorespfn/Input/teph_3.in¶

Input file for mrggkk

Executable: mrggkk

Keywords(s): DFPT, EPH, NC, mrggkk

Author(s): M. Verstraete

### tests/tutorespfn/Input/teph_4.in¶

anaddb input file for electron-phonon calculation.

Executable: anaddb

Keywords(s): EPH, anaddb

Topic(s): topic_PhononWidth

Author(s): M. Verstraete

### tests/tutorespfn/Input/teph_5.in¶

anaddb Input file for electron-phonon calculations.

Executable: anaddb

Keywords(s): EPH, anaddb

Topic(s): topic_PhononWidth

Author(s): M. Verstraete

### tests/tutorespfn/Input/teph_6.in¶

anaddb input file for electron phonon calculations.

Executable: anaddb

Keywords(s): EPH, anaddb

Author(s): M. Verstraete

### tests/tutorespfn/Input/tffield_1.in¶

Finite difference calculation of the Born effective charges of AlAs

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tffield_2.in¶

Linear response calculation for AlAs Perturbation: atomic displacements & strains Finite difference calculation of the ddk

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tffield_3.in¶

Anaddb input file.

Executable: anaddb

Keywords(s): anaddb

Author(s): M. Veithen, P. Ghosez

### tests/tutorespfn/Input/tffield_4.in¶

Finite difference calculation of the clamped-ion piezoelectric constants of AlAs

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tffield_5.in¶

Finite difference calculation of the clamped-ion piezoelectric constants of AlAs

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tffield_6.in¶

Finite electric field calculation of alas at clamped atomic positions

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_1.in¶

Structural optimisation

Executable: abinit

Keywords(s): abinit

Author(s): M. Veithen, P. Ghosez

### tests/tutorespfn/Input/tnlo_10.in¶

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_11.in¶

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_2.in¶

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_3.in¶

Linear response calculation for AlAs Perturbation: strain

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_4.in¶

Anaddb Input file

Executable: mrgddb

Keywords(s): mrgddb

Author(s): M. Veithen, P. Ghosez

### tests/tutorespfn/Input/tnlo_5.in¶

anaddb input file.

Executable: anaddb

Keywords(s): anaddb

Author(s): M. Veithen, P. Ghosez

### tests/tutorespfn/Input/tnlo_6.in¶

Finite difference calculation of d chi / d tau of AlAs

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_7.in¶

Linear and nonlinear response calculation for AlAs Perturbations: electric fields & atomic displacements adapted for single data set mode by JWZ, 05.05.2011

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_8.in¶

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/tnlo_9.in¶

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/tutorespfn/Input/toptic_1.in¶

Prepare the computation of linear and non-linear optic properties of GaAs crystal : ground-state with few bands, then non-SCF with a larger number of bands, then ddk for different directions Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): S. Sharma, X. Gonze

### tests/tutorespfn/Input/toptic_2.in¶

Input file for optic code.

Executable: optic

Keywords(s): optic

Author(s): S. Sharma, X. Gonze

### tests/tutorespfn/Input/toptic_3.in¶

Prepare the computation of linear optic properties (for the imaginary spectrum only) of GaAs crystal : ground-state with few bands, then non-SCF with a larger number of bands, then ddk for different directions Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): S. Sharma, X. Gonze

### tests/tutorespfn/Input/toptic_4.in¶

Input file for optic code.

Executable: optic

Keywords(s): optic

Author(s): S. Sharma, X. Gonze

### tests/tutorespfn/Input/trf1_1.in¶

Crystalline AlAs : computation of the total energy

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf1_2.in¶

Crystalline AlAs : computation of the total energy and forces in a distorted geometry

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf1_3.in¶

Crystalline AlAs : computation of the second derivative of the total energy

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf1_4.in¶

Crystalline AlAs : computation of the dynamical matrix at Gamma

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf1_5.in¶

Crystalline AlAs : computation of the response to homogeneous electric field and atomic displacements, at q=0

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf1_6.in¶

Crystalline AlAs : computation of the response to homogeneous electric field and atomic displacements, at q=X, q=L and an acoustic mode close to q=Gamma

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_1.in¶

Crystalline AlAs : computation of the phonon spectrum

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_2.in¶

Crystalline AlAs : computation of the set of q point needed for the Fourier interpolation

Executable: abinit

Keywords(s): abinit

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_3.in¶

Input file for anaddb

Executable: mrgddb

Keywords(s): mrgddb

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_4.in¶

!Input file for the anaddb code. Analysis of the AlAs DDB

Executable: anaddb

Keywords(s): anaddb

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_5.in¶

Input file for the anaddb code. Analysis of the SiO2 DDB

Executable: anaddb

Keywords(s): anaddb

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_6.in¶

Input file for ‘band2eps.’ This data layout must be used, line-by-line.

Executable: band2eps

Keywords(s): band2eps

Author(s): X. Gonze

### tests/tutorespfn/Input/trf2_7.in¶

Input file for the anaddb code. Analysis of the SiO2 DDB

Executable: anaddb

Keywords(s): anaddb

Author(s): X. Gonze

## tutorial¶

### tests/tutorial/Input/tbase1_1.in¶

H2 molecule in a big box

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase1_2.in¶

H2 molecule in a big box This file to compute the total energy and forces as a function of the interatomic distance

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase1_3.in¶

H2 molecule in a big box This file will optimize automatically the interatomic distance

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase1_4.in¶

H2 molecule in a big box Print the charge density that corresponds to optimized interatomic distance.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase1_5.in¶

H atom in a big box Same file as t11.in, except that natom, typat, and xcart were changed, and that the input variables nband, nsppol, occ and occopt are used.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase2_1.in¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase2_2.in¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom. Here, a double loop has been used.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase2_3.in¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom. Here, a double loop has been used.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase2_4.in¶

H2 molecule in a big box This file to optimize the H2 bond length, compute the associated total energy, then to compute the total energy of the isolated H atom. Here, the ecut and acell are fixed : the double loop reduces effectively to a single loop.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase2_5.in¶

H2 molecule in a big box Like t24.in, except that GGA is used instead of LDA.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase3_1.in¶

Crystalline silicon: computation of the total energy

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase3_2.in¶

Crystalline silicon : computation of the total energy This input file will NOT work : nkpt does not agree with ngkpt and shiftk. The error message will be given in the “log” file.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase3_3.in¶

Crystalline silicon : computation of the total energy Convergence with respect to the number of k points.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase3_4.in¶

Crystalline silicon : computation of the optimal lattice parameter Convergence with respect to the number of k points.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase3_5.in¶

Crystalline silicon Computation of the band structure. First, a SCF density computation, then a non-SCF band structure calculation.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_1.in¶

Crystalline aluminum : optimization of the lattice parameter at fixed number of k points and broadening.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_2.in¶

Crystalline aluminum : optimization of the lattice parameter Convergence with respect to k points.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_3.in¶

Crystalline aluminum : computation of the total energy Convergence with respect to k points

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_4.in¶

Crystalline aluminum A first step in the determination of the surface energy of aluminum : changing the orientation of the cell.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_UnitCell

### tests/tutorial/Input/tbase4_5.in¶

Crystalline aluminum Determination of the surface energy of aluminum : a minimal slab.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_6.in¶

Crystalline aluminum : computation of the total energy Determination of the surface energy of aluminum : convergence with respect to the number of vacuum layers.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_7.in¶

Crystalline aluminum : computation of the total energy Determination of the surface energy of aluminum : convergence with respect to the number of vacuum layers.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbase4_8.in¶

Crystalline aluminum : computation of the total energy Determination of the surface energy of aluminum : convergence with respect to the number of vacuum layers.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/tbasepar_1.in¶

Lead crystal. Parallelism over k-points

Executable: abinit

Keywords(s): NC, abinit

### tests/tutorial/Input/tbasepar_2.in¶

FCC Fe (ferromagnetic for fun) with four atoms per cell Distorted with a A1 phonon, so as to keep the symmetry … Only one k point in the IBZ Test the parallelism over the spins

Executable: abinit

Keywords(s): NC, abinit

### tests/tutorial/Input/tbs_1.in¶

Crystalline silicon Preparatory run for BS calculations There are four datasets specified in this input: 1) Ground-state calculation to get the density. 2) NSCF run to generate the WFK file on a symmetric k-mesh (4x4x4, gamma-centered) 3) NSCF run to generate another WFK file on a shifted 4x4x4 k-mesh that breaks the symmetry of the BZ sampling 4) SCR calculation with the WFK file generated in the second dataset

Executable: abinit

Keywords(s): BSE, GW, abinit

Author(s): M. Giantomassi

### tests/tutorial/Input/tbs_2.in¶

Crystalline silicon BS run: Tamm-Dancoff approximation solved with the Haydock algorithm.

Executable: abinit

Keywords(s): BSE, GW, abinit

Author(s): M. Giantomassi

### tests/tutorial/Input/tbs_3.in¶

Crystalline silicon Convergence of the number of bands in the transition space.

Executable: abinit

Keywords(s): BSE, GW, abinit

Author(s): M. Giantomassi

### tests/tutorial/Input/tbs_4.in¶

Crystalline silicon BS run: convergence in ecuteps

Executable: abinit

Keywords(s): BSE, GW, abinit

Author(s): M. Giantomassi

### tests/tutorial/Input/tdftu_1.in¶

first lesson of the LDA+U tutorial

Executable: abinit

Keywords(s): LDAU, abinit

### tests/tutorial/Input/tdftu_2.in¶

second lesson of the LDA+U tutorial

Executable: abinit

Keywords(s): LDAU, abinit

### tests/tutorial/Input/tdftu_3.in¶

third lesson of the LDA+U tutorial

Executable: abinit

Keywords(s): LDAU, abinit

### tests/tutorial/Input/tdftu_4.in¶

Fourth lesson of the LDA+U tutorial

Executable: abinit

Keywords(s): LDAU, abinit

### tests/tutorial/Input/tfold2bloch_1.in¶

H6 Supercell Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) Produce WFK file to be analyzed with fold2bloch

Executable: abinit

Keywords(s): FOLD2BLOCH, abinit

Author(s): O. Rubel

### tests/tutorial/Input/tfold2bloch_2.in¶

H6 Supercell Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z) Produce WFK file to be analyzed with fold2bloch

Executable: fold2Bloch

Keywords(s): FOLD2BLOCH, fold2Bloch

Author(s): O. Rubel

### tests/tutorial/Input/tgw1_1.in¶

Crystalline silicon Calculation of the GW corrections Dataset 1: ground state calculation and calculation of the WFK file for 10 k-points in IBZ Dataset 2: calculation of the screening (epsilon^-1 matrix for W) Dataset 3: calculation of the Self-Energy matrix elements (GW corrections)

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_2.in¶

Crystalline silicon Calculation of the GW corrections Dataset 1: ground state calculation Dataset 2: calculation of the WFK file for only Gamma point Dataset 3: calculation of the screening (epsilon^-1 matrix for W)

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_3.in¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_4.in¶

Crystalline silicon Calculation of the GW corrections Convergence with respect to the number of planewaves in the sum to calculate SigmaX

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_5.in¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_6.in¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_7.in¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_8.in¶

Crystalline silicon Calculation of the GW corrections

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw1_9.in¶

Crystalline silicon Calculation of the GW correction to the direct band gap in Gamma Dataset 1: ground state calculation Dataset 2: calculation of the WFK file Dataset 3: calculation of the screening (epsilon^-1 matrix for W) Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)

Executable: abinit

Keywords(s): GW, abinit

### tests/tutorial/Input/tgw2_1.in¶

Crystalline aluminum Create the WFK file for the GW calculation.

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval

### tests/tutorial/Input/tgw2_2.in¶

Crystalline aluminum: create the screening file

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval

### tests/tutorial/Input/tgw2_3.in¶

Crystalline aluminum: calculation of the quasi-particle Fermi energy

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval

### tests/tutorial/Input/tgw2_4.in¶

Crystalline aluminum : perform the GW calculation at the bottom of the valence band Obtain the corresponding spectral function

Executable: abinit

Keywords(s): GW, abinit

Author(s): F. Bruneval

### tests/tutorial/Input/tnuc_1.in¶

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_SmartSymm

Author(s): J. Zwanziger

### tests/tutorial/Input/tpaw1_1.in¶

Input for PAW1 tutorial Diamond at experimental volume

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpaw1_2.in¶

Input for PAW1 tutorial Diamond at experimental volume

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpaw1_3.in¶

Input for PAW1 tutorial Diamond at experimental volume

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpaw1_4.in¶

Input for PAW1 tutorial Diamond at experimental volume

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpaw1_5.in¶

Input for PAW1 tutorial Diamond: etotal vs acell curve around equilibrium

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpaw2_1.in¶

Nickel ferromagnetic fcc structure for testing ecut convergence

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpaw2_2.in¶

Nickel ferromagnetic fcc structure for testing ecut convergence

Executable: abinit

Keywords(s): PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tpositron_1.in¶

First step of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tpositron_2.in¶

Second step of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tpositron_3.in¶

Third step of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tpositron_4.in¶

Fourth step of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tpositron_5.in¶

Fifth step of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tpositron_6.in¶

Sixth step (part 1) of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tpositron_7.in¶

Sixth step (part 2) of the tutorial on electron-positron annihilation

Executable: abinit

Keywords(s): PAW, POSITRON, abinit

Author(s): J. Wiktor

### tests/tutorial/Input/tspin_1.in¶

Fe normal bcc structure for test of a ferromagnetic calculation The first dataset is without magnetization for comparison

Executable: abinit

Keywords(s): NC, abinit

### tests/tutorial/Input/tspin_2.in¶

Fe fcc structure with two atoms per unit cell for test of antiferromagnetic This is the simplest fcc structure compatible with a X point spiral

Executable: abinit

Keywords(s): NC, abinit

### tests/tutorial/Input/tspin_3.in¶

Fe fcc structure with two atoms per unit cell for test of antiferromagnetic This is the simplest fcc structure compatible with a X point spiral

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_ElecDOS

### tests/tutorial/Input/tspin_5.in¶

Single Ta atom in a big box (BCC), treated with spin-orbit coupling.

Executable: abinit

Keywords(s): NC, abinit

### tests/tutorial/Input/tspin_6.in¶

Bismuth atom, isolated, in a supercell - with and without spin-orbit coupling.

Executable: abinit

Keywords(s): abinit

### tests/tutorial/Input/ttddft_1.in¶

N2 system. Excited state computation, using LDA/TDLDA

Executable: abinit

Keywords(s): TDDFT, abinit

### tests/tutorial/Input/tudet_1.in¶

Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 Prelimirary step for test v5#39 (macro_uj) and v5#40 (testirdden)

Executable: abinit

Keywords(s): LDAU, PAW, abinit

Author(s): M. Torrent

### tests/tutorial/Input/tudet_2.in¶

Fe bcc structure - ferromagnetic PAW determine U from change of occupation on atoms upon potential shift on atom 1

Executable: abinit

Keywords(s): LDAU, PAW, abinit

Author(s): D.J. Adams

### tests/tutorial/Input/tudet_3.in¶

input for ujdet, cut it using ‘sed -n “/MARK/, /MARK/p” abi.out > ujdet.in ‘-------

Executable: ujdet

Keywords(s): LDAU, PAW, ujdet

Author(s): D.J. Adams

## unitary¶

### tests/unitary/Input/tfftfftw3_01.in¶

Unit tests for FFTW3 routines (fftalg=312, ndat=1, nthreads=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftfftw3_02.in¶

Unit tests for FFTW3 routines (fftalg=312, ndat=4, nthreads=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftfftw3_03.in¶

Unit tests for FFTW3 routines (fftalg=312, ndat=1, nthreads=4)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftfftw3_04.in¶

Unit tests for FFTW3 routines (fftalg=112, ndat=4, nthreads=4)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftfftw3_05.in¶

Unit tests for MPI-FFTW3 routines (fftalg=312, ndat=1, nthreads=0)

Executable: fftprof

Keywords(s): MPI_FFT, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftfftw3_06.in¶

Unit tests for MPI-FFTW3 routines (fftalg=312, ndat=3, nthreads=0)

Executable: fftprof

Keywords(s): MPI_FFT, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftgw_01.in¶

Test the FFT routines used in the GW code with (complex arguments, no threads).

Executable: fftprof

Keywords(s): GW, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftgw_02.in¶

Test the FFT routines used in the GW code with (complex arguments, up to 4 threads).

Executable: fftprof

Keywords(s): GW, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftgw_03.in¶

Test the FFT routines used in the GW code with complex arguments, ndat=4, up to 4 threads.

Executable: fftprof

Keywords(s): GW, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftmkl_01.in¶

Unit tests for DFTI-MKL routines (fftalg=512, ndat=1, nthreads=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftmkl_02.in¶

Unit tests for DFTI-MKL routines (fftalg=512, ndat=4, nthreads=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftmkl_03.in¶

Unit tests for MKL-DFTI routines (fftalg=512, ndat=1, nthreads=4)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftmkl_04.in¶

Unit tests for MKL-DFTI routines (fftalg=112, ndat=4, nthreads=4)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftsg_01.in¶

Unit tests for Goedecker routines (fftalg=112, ndat=1, nthreads=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftsg_02.in¶

Unit tests for Goedecker routines (fftalg=112, ndat=4, nthreads=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftsg_03.in¶

Unit tests for Goedecker routines (fftalg=112, ndat=1, nthreads=4)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftsg_04.in¶

Unit tests for Goedecker routines (fftalg=112, ndat=4, nthreads=4)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftsg_05.in¶

Test SG2002 MPI-FFT library with ndat=1.

Executable: fftprof

Keywords(s): MPI_FFT, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfftsg_06.in¶

Test SG2002 MPI-FFT library with ndat=3.

Executable: fftprof

Keywords(s): MPI_FFT, fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourdp_01.in¶

Test fourdp with 1 thread and ndat=1

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourdp_02.in¶

Test fourdp up to 4 threads (ndat=1)

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_01.in¶

Test fourwf with 1 thread, ndat=1 and istwfk = 1

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_02.in¶

Test fourwf with 1 thread, ndat=1 and istwfk = 2

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_03.in¶

Test fourwf up to 4 threads, ndat=1 and istwfk = 1

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_04.in¶

Test fourwf with ndat=4, nthreads=1 and istwfk = 1 TODO: fftalg 410 is still buggy when ndat > 1.

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_05.in¶

Test fourwf with ndat=4, up to nthreads=4 and istwfk = 1 TODO: fftalg 410 is still buggy when ndat > 1.

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_06.in¶

Test fourwf with ndat=1 and istwfk = 2

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_07.in¶

Test fourwf with ndat=1 and istwfk = 3 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_08.in¶

Test fourwf with ndat=1 and istwfk = 4 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_09.in¶

Test fourwf with ndat=1 and istwfk = 5 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_10.in¶

Test fourwf with ndat=1 and istwfk = 6 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_11.in¶

Test fourwf with ndat=1 and istwfk = 7 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_12.in¶

Test fourwf with ndat=1 and istwfk = 8 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

### tests/unitary/Input/tfourwf_13.in¶

Test fourwf with ndat=1 and istwfk = 9 TODO: 411, 412 are buggy

Executable: fftprof

Keywords(s): fftprof

Author(s): M. Giantomassi

## v1¶

### tests/v1/Input/t00.in¶

Yb cristal, self-consistent Very quick built-in test, to check that ABINIT works.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t01.in¶

Bulk Aluminium, FCC, with 2 special points, occopt=4 and tsmear=0.05 . Designed to test the treatment of metals, using the “cold smearing” of N. Marzari, with a=-.5634 (minimization of the bump).

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t02.in¶

Bulk Aluminium, FCC, with 2 special points, occopt=5 and tsmear=0.05. Designed to test the treatment of metals, using the “cold smearing” of N. Marzari, with a=-.8165 (monotonic function in the tail).

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_BandOcc

### tests/v1/Input/t03.in¶

Bulk Aluminium, FCC, with 2 special points, occopt=6 and tsmear=0.05. Designed to test the treatment of metals, with the Gaussian-Hermite smearing of Methfessel and Paxton. Also test the use of fband instead of nband.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t04.in¶

Bulk Aluminium, FCC, with 2 special points, occopt=7 and tsmear=0.05. Designed to test the treatment of metals, with the Gaussian smearing

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_BandOcc

### tests/v1/Input/t05.in¶

Bulk Aluminium, FCC, with 2 special points, occopt=3 and tsmear=0.02. Designed to test the treatment of metals, with a finite temperature corresponding to about 6300 Kelvin. Use fftalg=400

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t07.in¶

Bulk Aluminium, FCC, with 10 special points, occopt=7 and tsmear=0.05 . Start from the wavefunctions of case 4, reformatted by case 6. Ask to compute the DOS. See the WARNING described in case 6. Cannot use more that 2 processors due to t04.in

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_ElecDOS

### tests/v1/Input/t08.in¶

O2 molecule, treated like a metal (there is a degeneracy at the Fermi level), occopt=4 and tsmear=0.04, with nsppol=2 . Use spinat to polarize the molecule at start. Gives total energy of -32.09317 Hartree This test can be used to check the accuracy of stresses in the spin-polarized case. Setting acell(1:2) to 7.005 and 6.995 gives ETOT -32.090846193972 and -32.095501753750, ucvol 441.63023 and 440.37023 so that the estimation of stress by d(Etot)/d(Vol) gives 3.6948887E-03, to be compared with sigma(1)=3.6949713786E-03 and sigma(2)=3.6949681083E-03 from the present test (the degeneracy is slightly lifted because of incomplete convergence, using tolvrs 1.0d-12 instead of toldfe gives at least 8 identical digits for both sigma values).

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t09.in¶

O2 molecule, treated as a spin-polarized molecule, with fixed occupation numbers (occopt=2), with nsppol=2 . Gives total energy of -32.09792 Hartree

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t10.in¶

Isolated Helium atom (see below). Treated without any XC energy (ixc=0). The total energy is -1.9442 Ha. 10.-20. Isolated Helium atom tests. These tests exercise different xc functionals, in the spin-unpolarized case. The helium atom is isolated in a box of size 5x5x5, with one special point (¼ ¼ ¼), 200 Ha cut-off, used with a potential close to the bare He potential (erfc with 0.001 bohr decay length). Errors due to the smallness of the supercell size are on the order of 1 mHa, as well as those due to the representation of the Coulomb potential by a erfc function. The remaining is due to finiteness of the basis set. The estimation of the latter errors is presented in the test_cases 17 and 18. In all these tests, intxc=0.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t11.in¶

Isolated Helium atom. Treated with LDA, Teter rational polynomial parametrization (4/93) (ixc=1). The total energy is -2.8275 Ha.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t12.in¶

Isolated Helium atom. Treated with LDA, Perdew-Zunger-Ceperley-Alder (ixc=2). The total energy is -2.8278 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t13.in¶

Isolated Helium atom. Treated with LDA, old Teter rational polynomial parametrization (4/91) (ixc=3). The total energy is -2.8279 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t14.in¶

Isolated Helium atom Treated with LDA, Wigner functional (ixc=4). The total energy is -2.8126 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t15.in¶

Isolated Helium atom (see above). Treated with LDA, Hedin-Lundqvist functional (ixc=5). The total energy is -2.8335 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t16.in¶

Isolated Helium atom (see above). Treated with LDA, “X-alpha” functional (ixc=6). The total energy is -2.7172 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t17.in¶

Isolated Helium atom (see above) Treated with LDA, Perdew-Wang 92 (ixc=7). The one dimensional treatment of this He in the LDA gives the total energy of -2.834 Ha (atom0 code). Here, the answer is -2.8280 Ha. Going to 250 Ha cut-off gives -2.8302 Ha. Going to 300 Ha cut-off gives -2.8316 Ha. Going to 350 Ha cut-off gives -2.8325 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t18.in¶

Isolated Helium atom (see above) Treated with the exchange-only part of Perdew-Wang 92 (ixc=8). For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t19.in¶

Isolated Helium atom (see above). Treated with PBE GGA (ixc=11). The one dimensional treatment of this He in the PBE GGA gives the total energy of -2.893 Ha see Y. Zhang, W. Yang, Phys. Rev. Lett. 80, 890 (1998). Here, the answer is -2.8853 Ha. Going to 250 Ha cut-off gives -2.8877 Ha. Going to 300 Ha cut-off gives -2.8892 Ha. Going to 350 Ha cut-off gives -2.8901 Ha. For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t20.in¶

Isolated Helium atom (see above). Treated with the exchange-only part of PBE (ixc=12). For speed-up, it begins with the wavefunctions from test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t21.in¶

Isolated Hydrogen atom (see above) Treated with LSD, Teter rational polynomial parametrization (4/93) (ixc=1). The total energy is -0.4792 Ha. Also additional tests concerning the kinetic energy density calculation, the gradient of electronic density calculation and the Laplacian of electronic density calculation are performed.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_spinpolarisation, topic_xc

### tests/v1/Input/t22.in¶

Isolated Hydrogen atom (see above) Treated with LSD, Perdew-Wang 92 (ixc=7). The one dimensional treatment of H in the LSD gives the total energy of -13.00 eV, that is -0.478 Ha see J.P. Perdew et al, Phys. Rev. B 46, 6671 (1992) (maybe not very accurate!) Here, the answer is -0.4792 Ha. Going to 100 Ha cut-off gives -0.4795 Ha. Going to 150 Ha cut-off gives -0.4798 Ha. Keeping 70 Ha cut-off, but going to 0.002 bohr decay length gives a lowering in energy on the order of 0.00003 Ha. Increasing the cell size to 8x8x8, while keeping ecut to 70 Ha cut-off and 0.005 bohr decay length gives -0.4783 Ha. For speed-up, it begins with the wavefunctions from test 21.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t23.in¶

Isolated Hydrogen atom (see above) Treated with PBE GGA (ixc=11). The one dimensional treatment of H in the PW91 GGA-II gives the total energy of -13.63 eV, that is -0.501 Ha see J.P. Perdew et al, Phys. Rev. B 46, 6671 (1992) (maybe not very accurate!) Here, the answer is -0.499583 Ha. Going to 100 Ha cut-off gives -0.5001 Ha. Going to 150 Ha cut-off gives -0.5002 Ha. For speed-up, it begins with the wavefunctions from test 21.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t24.in¶

Isolated Hydrogen atom (see above) Treated with PBE GGA (ixc=11), with intxc=1. The total energy is -0.499588 Ha For speed-up, it begins with the wavefunctions from test 23.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t25.in¶

Isolated Hydrogen atom. Treated with the Fermi-Amaldi correction (ixc=20), so that this corresponds to exact cancellation of the Hartree and XC contributions, as it should for Hydrogen atom. Examine the 1s-2s splitting, that should be equal to 0.375 Ha, and is obtained at 0.368 Ha (so within 2%), with the chosen ecut and acell. This quantity converges much faster to the correct value than either the total energy or the 1s eigenenergy. Also test effmass_free. A value 10 times bigger than the usual electron mass leads to a 10-fold contraction of the system. The 1s-2s splitting is multiplied by 10 exactly, provided ecut, acell and the smearing of the potential at origin are scaled appropriately.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc, topic_Artificial

### tests/v1/Input/t28.in¶

Helium FCC solid, using bare potential, but a relatively low cut-off. Cell parameter is 6.505 Bohr, 2 k points are used. PBE GGA. Combined with test 29, it is used to test the accuracy of the stress calculation. Output of the code are as follows : Energy=-2.835212586 Ha, volume=68.814809 Bohr^3, stress=6.03381838E-04 Ha/Bohr^3

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t29.in¶

Helium FCC solid, treated like tests 28, but with slightly different acell. Cell parameter is 3* 6.495 Bohr. Output of the code are as follows : Energy=-2.835403622 Ha, volume=68.497934 Bohr^3, stress=6.02356634E-04 Ha/Bohr^3 Now, we combine test 28 and 29, to get estimation of the stress at cell parameter 6.500 Bohr. From the energy and volume, the stress is evaluated by a finite difference formula ( stress=d(Etot)/d(Vol) ), giving 6.0287495E-04 Ha/Bohr^3 . From the stresses, the interpolation is 6.0286924E-04 Ha/Bohr^3 .

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t30.in¶

Helium atom in a box, with Fermi-Amaldi correction (ixc=20), that for Z=2, is equivalent to OEP or Hartree-Fock. Otherwise, similar to test 11.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_xc

### tests/v1/Input/t31.in¶

Isolated tin atom, with 50sn.pspnc pseudopotential (Troullier-Martins), to be compared with the result of test 32. The size of the box is 12x12x12, One k-point (¼ ¼ ¼) is used. 8 elements of symmetry are present. The cut-off is 14 Hartree. The energy levels (eV) are found at -7.162, -0.273 and -0.228 (two-fold deg) The difference between these energy levels is 6.889 and 0.045. Going to larger unit cells decrease the latter difference (14x14x14 makes it 0.010).

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t32.in¶

Isolated tin atom, with 50sn.psphgh pseudopotential (Hartwigsen-Goedecker-Hutter), to be compared with the result of test 31. Same geometry, same cut-off. The energy levels (eV) are found at -7.019, -0.131, and -0.085 (two-fold deg) The difference between these energy levels is 6.888 and 0.046. For speed-up, it begins with the wavefunctions from test 31.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t33.in¶

Isolated carbon atom, with 6c.pspnc pseudopotential Test a non-spherical, spin-polarized atom, with nsym=2. In order to have a fast computation, the cut-off, 19Ha, is not large enough for good convergence, as well as the box size 9x9x9. With better convergence parameters, it can be used to find the atomization energy of carbon-containing molecules.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t34.in¶

Isolated lead atom, with pseudopotential generated in LLN, from the code of Mike Teter. 6 6 6 box and 5 Ha, for speed. Spherically symmetric, without spin-polarization. ixc=3.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t35.in¶

Isolated silicon atom, with phoney pseudopotential (back in 1991 !). 6 6 6 box and 5 Ha, for speed. Spherically symmetric, without spin-polarization. ixc=3.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t36.in¶

Isolated oxygen atom, with pspnc pseudopotential. 6 6 6 box and 15 Ha, for speed. Spherically symmetric, without spin-polarization. ixc=1. It has non-linear core correction, but because of an insufficient cut-off, and the use of intxc=1, the density is slightly negative at few points. The present test makes sure that this is properly handled.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t37.in¶

Isolated aluminum atom, with fhi pseudopotential. kpt=¼ ¼ ¼ Spherically symmetric, without spin-polarisation. ixc=7 (CA Perdew Wang). Here, computed with a 12x12x12 box, and ecut=13.5, one gets a minimum sp separation of 4.959 eV, and a p-degeneracy lifting of 0.090 eV. The sp separation from an atomic code is 5.046 eV. Computed in ABINIT with a 16x16x16 box, and ecut=20, one gets a minimum sp separation of 5.039 eV, and a p-degeneracy lifting of 0.008 eV.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t38.in¶

Ytterbium, fcc structure, one atom per primitive cell, similar to test #4 of built-in, except that nstep=1, and the pseudopotential differs : format 5, translated from 70yb.pspnc (format 1). The translation slightly changes the result, at the level of 2 microHa.

Executable: abinit

Keywords(s): NC, abinit

Author(s): G. Zerah

### tests/v1/Input/t39.in¶

3H2 molecule with distant atoms : probe the use of the spinat variable Use spin-polarized mode, spinor mode, as well as antiferromagnetic mode. Even consider an initialization with reather crazy, nearly ferromagnetic spinat. Use 01h.pspgth, in a 8 8 16 box, with 15 Ha cut-off. Separation is 4 bohr. Consider anti-parallel spin configuration, which is the favoured one for this distance. Get total energy of -0.981 839 Ha . Note that the spin-polarization is not complete. Non-spin -polarized configuration (nsppol=1) gives -0.976 126 Ha .

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_spinpolarisation

### tests/v1/Input/t40.in¶

Diamond : vacancy. This test is for testing a large number of atoms (63 atoms), with a large number of plane waves (unlike test42). Small number of line minimisations, of course.

Executable: abinit

Keywords(s): CML, NC, abinit

Topic(s): topic_AtomManipulator

### tests/v1/Input/t41.in¶

Mo surface, with 10 atom per cell. Not very large, but the number of bands make it a medium-size problem : 36 bands.

Executable: abinit

Keywords(s): CML, NC, abinit

### tests/v1/Input/t42.in¶

Test the geometry builder : - H2O molecule repeated four times, with rotations and translations - Si (100) unreconstructed surface : 2*2*2 objects of eight atoms - 16 H atoms at the bottom This test is not realistic (it would take too much time).

Executable: abinit

Keywords(s): CML, NC, abinit

Topic(s): topic_AtomManipulator

### tests/v1/Input/t43.in¶

Test the geometry builder, and the non-ordering of atoms : Same thing as test 42, but with an other order for the input of atoms. Also permutes objects a and b, to check whether everything is OK.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_AtomManipulator

### tests/v1/Input/t44.in¶

Test the option ionmov=4. 8-atom Si cube, non spin-polarized. Same test as number 22a of fast, except for the change of ionmov, no reading of wavefunctions, iscf to 2, and different tolerance criteria.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_GeoOpt

### tests/v1/Input/t45.in¶

Test the option ionmov=4. Si2 molecule, spin-polarized. Same test as number 16 of fast, except for the change of ionmov, no reading of wavefunctions, iscf to 2, and different tolerance criteria. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t46.in¶

Si2 molecule, spin-polarized. Take the wavefunctions from test 45, and converge them further for initialisation of test 47. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t47.in¶

Si2 molecule, spin-polarized. Test the option iscf=1 (eigenvalues of the SCF cycle). Start from the wavefunctions of test 46. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t48.in¶

Si2 molecule, spin-polarized Same as test 45, but use ithe default densfor_pred=2 instead of densfor_pred=1. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t49.in¶

Si2 molecule, spin-polarized. Same as test 45, but use densfor_pred=3 instead of densfor_pred=1. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t50.in¶

Si2 molecule, spin-polarized Same as test 45, but use densfor_pred=3 instead of densfor_pred=1, and iscf=7 instead of iscf=2. Si2 molecule, spin-polarized. Same as test 45, but use densfor_pred=3 instead of densfor_pred=1. Cannot be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t51.in¶

Al2 molecule, inversion point shifted from the origin, ixc=0, kpt=¼ ¼ ¼, nsym=4. Large number of bands (20 instead of 3). 8 first SCF steps with simple mixing algorithm, mixing factor ⅕. Slow convergence. Computation of the hermitian dielectric matrix at the 8^{th} step. The inverse of the dielectric matrix is then used as preconditioning. A factor of 20 is gained on each step. Largest eigenvalue value of the dielectric matrix is 5.712 (a mixing factor of ⅓ would have been enough, but ⅕ is faster). A second eigenvalue is close : 5.531 .

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t52.in¶

Same system as for case 51. Determination of the largest SCF eigenvalue by brute force : iscf=1 . Get 5.647 . The symmetries make the largest eigenvalue of the Hermitian TC dielectric matrix not appear here, so that this value is to be compared with 5.531.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t53.in¶

Si2 molecule, spin-polarized. ixc=0. 7 states for each spin. First, converge using mixing factor, then evaluate RPA dielectric matrix, and use it for convergence.

Executable: abinit

Keywords(s): abinit

### tests/v1/Input/t54.in¶

Same as case 53, but exchange-correlation included. The convergence is not as good as in case 53, but still much better than simple mixing.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t55.in¶

Molybdenum slab : 5 layers of Mo + 3 layers of vacuum, ixc=0 . Central layer is slightly displaced, to break the symmetry. Metallic occupation numbers. Only 20 bands, while at least 15 are needed. Use iscf=2, start with default metallic preconditioner, damped (diemix=0.5d0). A factor of 2 is gained at each iteration. Then evaluate RPA matrix eigenvalues using the extrapolation, and including the metallic correction. Largest are 3.2541E+01 1.2089E+01 6.1305E+00 . Then, uses the dielectric matrix preconditioning to converge. No damping is needed. A factor of about 10 is gained at each iteration on average.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t56.in¶

Same system as for case 55. Evaluate eigenvalue of the standard SCF cycle. Find -2.68. This explains the damping needed in case 55.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t57.in¶

Again Molybdenum slab, with ixc=1. 3 k-points. 20 bands. Use iprcel=45 for SCF cycle. toldff=5.0d-5 is reached in only 8 cycles. With iscf=5, it is reached in 10 cycles.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t58.in¶

Same as test 57, but with mkmem=0.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t59.in¶

Test multi-dataset mode. Si diamond. 2 datasets, with index 2 and 57 (!). No advanced features like get variables. Rather fast.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t60.in¶

Test multi-dataset mode. H2 molecule in a box (psp 1h.pspnc). acell constant, small (7 5 5). 10 different values of ecut (convergence study). Use getxred=-1.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t61.in¶

Test multi-dataset mode. H2 molecule in a box of increasing size. Use ecut=12 (see previous test). 5 different values of acell (convergence study). Use getxcart=-1.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t62.in¶

Test multi-dataset mode. Al metal, 10 k points. Vary tsmear (0.08; 0.08; 0.04; 0.02). Start from the output wfs of the previous dataset.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t63.in¶

Test multi-dataset mode. Al metal, 10 k points. Start from the output wfs of the previous dataset. Compute tsmear=0.01. Test the idea of using one input file for different runs. The input file is the same as for test 63, except for the addition of one dataset.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t64.in¶

Test multi-dataset mode. H2 molecule in a box of increasing size. Same as test 61, except that it reads previous wavefunctions (use getxcart=-1 and getwfk=-1). mkmem/=0 .

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t65.in¶

Test multi-dataset mode. H2 molecule with 1 and 4 k points. (use getxcart=-1 and getwfk=-1). Convergence study with k points.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t66.in¶

Test multi-dataset mode. H2 molecule with 1 k points. Use getxcart=-1 and getwfk=-1 : first perform a geometry optimization, with minimal number of bands, then compute more bands at fixed geometry, with an increased ecut.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t67.in¶

Compute an optimal densty parameter for N. Atomic computation, using multi-dataset mode.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t68.in¶

Compute an optimal densty parameter for N2. Molecular computation, using multi-dataset mode.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t69.in¶

Excited states of the Mg atom, with (ixc=1, spin-polarized Teter functional). Use the multi-dataset mode. Can be compared with the results in Vasiliev et al, PRL 82, 1919 (1999). With the values acell 18, ecut 3.5, nband2 10, the present test generates KS diff=3.46eV, TDLDA(1S1P)=4.48eV, TDLDA(1S3P)=2.81eV With the values acell 22, ecut 3.5, nband2 22, ABINIT generates KS diff=3.40eV, TDLDA(1S1P)=4.35eV, TDLDA(1S3P)=2.77eV Vasiliev gets KS diff=3.39eV, TDLDA(1S1P)=4.34eV, TDLDA(1S3P)=2.79eV

Executable: abinit

Keywords(s): NC, TDDFT, abinit

Topic(s): topic_TDDFT

### tests/v1/Input/t70.in¶

Same as test 69, but with another xc functional (ixc=7, PW92 LSD) With the values acell 18, ecut 3.5, nband2 10, the present test generates KS diff=3.46eV, TDLDA(1S1P)=4.45eV, TDLDA(1S3P)=2.84eV

Executable: abinit

Keywords(s): NC, TDDFT, abinit

Topic(s): topic_TDDFT

### tests/v1/Input/t71.in¶

Same as test 57, but with iprcel=55 (RPA dielectric matrix)

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t72.in¶

Same as test 57, but with ixc=1, and iprcel=65 (electronic dielectric matrix)

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t73.in¶

Same as test 57, but with ixc=7, and iprcel=65 (electronic dielectric matrix)

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t74.in¶

Test multi-dataset mode. H2 molecule with 1 k points. Convergence study, using a geometric series for ecut.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t75.in¶

Same as test 66, H2 molecule with 1 k points, but uses the restartxf=-1 option to test the output of the HIST.nc file. Note that HIST.nc is not read since one should introduce a getrestartxf variable.

Executable: abinit

Keywords(s): abinit

### tests/v1/Input/t76.in¶

2 special k point Si in 2-atom diamond unit cell. Test ecutsm. Determine a smooth etot vs acel curve (one can try with ecutsm=0.0d0 to see the difference !) Stress is correct. For example, at acell=10.10 (volume=2.5757525E+02), one obtains etotal=-8.7850566628 at acell=10.12 (volume=2.5910843E+02), one obtains etotal=-8.7851433215, giving a finite-difference estimate of the stress ( d(etotal)/d(volume) ) at 10.11 to be -5.6522d-5, while the code gives -5.6582015717E-05

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t77.in¶

2 special k point Si in 2-atom diamond unit cell. Test dilatmx. Increase it, the number of planewaves increases, but the total energy stays practically the same. The small fluctuations (-8.7967199088907, -8.7967198524822, -8.7967198520954 ) come from varying the FFT grid size, with effect on the xc functional. It has been checked that using exactly the same FFT grid for the three cases gives the same energy. It has been checked also that larger fluctuations arise with intxc=0.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t78.in¶

2 special k point Si in 2-atom diamond unit cell. Optimization of unit cell volume (optcell=1). Use 2 datasets, and the variable getcell.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_GeoOpt

### tests/v1/Input/t79.in¶

H2 molecule in a cell of variable size along the H2 chain => H polymer. Optimization of cell size and atomic distances (optcell=4).

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_GeoOpt

### tests/v1/Input/t80.in¶

Mg crystal, 1 atom per unit cell. Start with deformed FCC lattice, optimize the lattice towards FCC (optcell=2). Also test the output of the HIST.nc file (restartxf==-1)

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_GeoOpt

### tests/v1/Input/t81.in¶

Mg crystal, 1 atom per unit cell. Start with deformed FCC lattice, optimize the lattice towards FCC, with conservation of volume (optcell=3).

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_GeoOpt

### tests/v1/Input/t82.in¶

Mg bi-dimensional layer, 1 atom per unit cell. Start with deformed 2D hexagonal lattice, optimize the lattice towards hexagonal, with conservation of inter-layer distance (optcell=7).

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_GeoOpt

### tests/v1/Input/t83.in¶

2 special k point Si in 2-atom diamond unit cell. Double-loop over acell and ecut using series

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_multidtset

### tests/v1/Input/t84.in¶

2 special k point Si in 2-atom diamond unit cell. Double-loop over acell and ecut using metacharacters only.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_multidtset

### tests/v1/Input/t85.in¶

SiH4 : optimize the geometry with partially constrained atomic positions. 1 special k-point, in a box 8x8x8 (too small), and 8Ha cut-off. Test ionmov=2 Permutes the three axes x, y, z in three datasets. Since the initialization is different, the three datasets deliver slightly different results, though quite close to each others. Should be identical at convergence.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t86.in¶

SiH4 : molecular dynamics with partially constrained atomic positions. 1 special k-point, in a box 8x8x8 (too small), and 8Ha cut-off. Test ionmov=1

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t87.in¶

H atom (spin-unpolarized in a medium size cubic box, k=0 0 0 similar to test 1 of fast) Using multi-dataset mode, examine the following combinations of fftalg and istwfk : (112, 2), (112, 1), (111, 1), (111, 2), (110, 2), (110, 1), (100, 1), then compute the energy with nstep=0 for (112, 2) and (112, 1). Then again SCF test for (400, 1), (401, 1), (402, 1). For the second dataset, reads the wavefunctions of the first dataset.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_multidtset

### tests/v1/Input/t88.in¶

H atom, similar to test 87, except that the box is not cubic, but only parallelipipedic (not even a rectangle parallelipiped). However, the primitive vectors describe the same lattice as in case 87, so that the results must be identical to those of test 87, even if a different FFT grid is used. That is what is observed.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t89.in¶

Mg atom, in a big box, displaced from the center, test different k points with time-reversal symmetry, and different fftalg values.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t90.in¶

Si 8-atom cube. Test the symmetrizer : generate the full set of atoms from the symmetry operations and an irreducible set of atoms.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t91.in¶

Crazy 4-atom Si cell. Test the symmetrizer. Dataset 1 : Full set of symmetries and full set of atoms, Dataset 2 : Spatial group index is given, with an irreducible set of atoms Dataset 3 : Spatial group index is given, with a full set of atoms, and checks are performed.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t92.in¶

Crazy 8-atom Si cell. Test the symmetrizer: Fast test for the same orthorhombic group, uses different orientations. Note : since the sets of atoms generated for different orientations are not equivalent, the final energies also differ.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t93.in¶

Crazy orthorhombic 16-atoms Si cell. Test the symmetrizer. Long test for all possible orientations and origin choices. Dataset 1-6 : space group origin choice 1 Dataset 7-12 : space group origin choice 2 Dataset 1, 7; 2, 8; 3, 9; 4, 10; 5, 11; and 6, 12 all the possible orientations. Note : since the sets of atoms generated for different orientations are not equivalent, the final energies also differ.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t94.in¶

Crazy tetragonal Si cell with 8 atoms. Test the symmetrizer. Used to test the generation of symmetry matrices from input spatial group, P42/mnm Dataset 1 : Full set of atoms Dataset 2 : Irreducible unit cell.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t95.in¶

Crazy cubic Si cell with 4 atoms. Test the symmetrizer. Test for cubic space group with two possible origin choices: Dataset 1 and 2 : first origin choice Dataset 1 : Irreducible unit cell and space group Dataset 2 : Full set of atoms and space group Dataset 3 and 4 : second origin choice Dataset 3 : Irreducible unit cell and space group Dataset 4 : Full set of atoms and full set of symmetry.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t96.in¶

Al2O3 cell in rhombohedric cell with different axes. Dataset 1 : Rhombohedral axes; full set of symmetries and full set of atoms Dataset 2 : Rhombohedral axes; irreducible unit cell and space group Dataset 3 : Hexagonal axes; irreducible unit cell and space group Dataset 4 : Hexagonal axes; full unit cell and space group The results are equivalent for Dataset 1 and 2 and Dataset 3 and 4.

Executable: abinit

Keywords(s): NC, abinit

Topic(s): topic_UnitCell

### tests/v1/Input/t97.in¶

8-atom Si cube, fixed geometry, with a large cut-off. The exit file is created. The job should stop after having initialized the wavefunctions.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t98.in¶

8-atom Si cube, fixed geometry, with a large cut-off. A CPU time limit of 20 sec is required. The whole job would be 200 sec on a PPro at 200 MHz. Afterwards, the job is restarted in run 99.

Executable: abinit

Keywords(s): NC, abinit

### tests/v1/Input/t99.in¶

Same job as 98, starting from the wavefunctions that were generated then.

Executable: abinit

Keywords(s): NC, abinit

## v2¶

### tests/v2/Input/t01.in¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, and no exchange-correlation (ixc=0). Uses 4 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. (see test.ge.xc0 of RESPFN)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t02.in¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, with exchange-correlation (ixc=3). Uses 2 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. Same as test 1, except ixc and the k-points, and except that it doesn’t uses multi-data mode, so GS and RF calculations are separated. (see test.ge.xc5 of RESPFN)

Executable: abinit

Keywords(s): NC, abinit

### tests/v2/Input/t03.in¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, with exchange-correlation (ixc=3). Uses 2 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. Same as test 1, except ixc and the k-points, and except that it doesn’t uses multi-data mode, so GS and RF calculations are separated. (see test.ge.xc5 of RESPFN)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t04.in¶

Linear chain of Si2 molecules (2 atoms per unit cell), using a separable pseudopotential, with ixc=3. Computation of the second derivative of the total energy with respect to a atomic displacement perpendicular to the chain, with q(0 0 ½) wavevector. (see test.si.chain of RESPFN)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t05.in¶

Linear chain of Si2 molecules (2 atoms per unit cell), using a separable pseudopotential, with ixc=3. Computation of the second derivatives of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector, as well as to an homogeneous electric field. The computed derivatives include the mixed derivative wrt the two perturbations. (see test.si.elfd of RESPFN)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t06.in¶

Si crystal (diamond structure), 2 atoms per unit cell. Computation of responses to atomic displacements and homogeneous electric field at Gamma, giving access to the dynamical matrix at q(0 0 0), including its non-analytical behaviour (effective charges do not vanish completely due to lack of convergence), the associated phonon frequencies, and the macroscopic dielectric constant. (see test.si.gamma of RESPFN)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t07.in¶

GaAs crystal (zinc-blende structure), 2 atoms per unit cell. Computation of responses to atomic displacements with X-point wavevector, giving the dynamical matrix and the associated phonon frequencies. Can be compared to the test gaas.x of RESPFN, provided the cut-off energy is changed (here 3Ha, in RESPFN, 6Ha).

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t08.in¶

Linear chain of Si2 molecules (2 atoms per unit cell), using a separable pseudopotential, with ixc=5 and non-linear XC core correction. Computation of the second derivatives of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. (see test.si.core0 of RESPFN)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t09.in¶

Same as test 2-3 (Germanium linear chain, with a local psp), but at non-zero 0 : q=(0 0 0.5). Similar to test4, actually, with Si changed to Ge.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t11.in¶

Orthorhombic Al system, q(½ 0 0), partial occupation numbers. Compares with frozen-phonon calculations. Examine two cases: varying occupation numbers, and fixed occupation numbers. A. Varying occupation numbers (occopt=4): RF calculation in dataset 5 gives 2DE equal to -3.812577 Ha, while finite difference of “TOTAL” energy (datasets 6 and 7, including entropy term) gives -3.812230 Ha (the agreement could be better with better finite difference) B. Fixed occupation numbers (occopt=2): RF calculation in dataset 8 gives 2DE equal to +5.431807 Ha, while finite difference of total energy (no entropy term is present with occopt=2) gives +5.431857 Ha (the agreement could be better with better finite difference)

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t12.in¶

BCC Helium q close to Gamma, along Gamma-H There is a problem with kptopt=1 or 3 for the NSC step.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t13.in¶

Analyze a simple DDB for quartz, but do not test interatomic force constants (see test 15 for this). Compute phonon frequencies at gamma with and without LO-TO splitting.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons

### tests/v2/Input/t14.in¶

Generates a DDB for quartz containing the 2DTEs at three q-points : (0 0 0), (0 0 ¼) and (½ 0 ¼). This is a standalone test of MRGDDB.

Executable: mrgddb

Keywords(s): mrgddb

### tests/v2/Input/t15.in¶

Analyze the DDB for quartz build in test 14. Compute the interatomic force constants, the phonon Density of States, different thermodynamical functions of temperature, phonon frequencies in the whole Brillouin zone, oscillator strengths and mode effective charges at q(0 0 0), the electronic dielectric tensor, and the (full) dielectric tensor at zero frequency (so including atomic displacements and related polarization).

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_PhononBands, topic_Phonons, topic_Temperature

### tests/v2/Input/t16.in¶

Analyze a DDB for Silicon. Lattice parameter = 10.18 Angstrom. Here, IFCs are obtained, and can be compared to those published in Table I of Rignanese et al, PRB53, 4488 (1996). For example, the atoms numbers for NN=0, 1, 2, 5 in Table I are found as atoms 1, 5, 17, 20. The numbers are equal in the paper or in the output of the code. The frequencies at X and L points are also computed. They can be compared with those provided in TABLE II (TA(X) mode at 140.466 cm-1) and TABLE III (TA(L) mode at 108.626 cm-1) in the above-mentioned paper. The numbers are equal in the paper or in the output of the code. Thermodynamic quantities are also obtained. The input parameters of the code does not give particularly well converged quantities (one needs reasonable CPU time for testing !), but it is OK for comparison with the paper. In the output of the code, a mole corresponds to the number of Avogadro times one CELL. As a Silicon cell contains 2 atoms, caution must be taken in the comparison with experiment ! We will refer to the numbers given by the code as being given for a mole-cell (in short a mol-c). The distinction between the usual definition of a mole (Avogadro number times 1 Silicon atom) and a mole-cell (Avogadro number times 2 Silicon atom) was unfortunately the source of errors in the paper by Rignanese et al (our thanks to Steve Erwin for noticing this - an errata should be written). From the output of the code ( zero Kelvin is approximated by results at 1 Kelvin) : the zero point contribution to the Helmholtz free energy is 11.90 kJ/mol-c, so 5.95 kJ/mole; the entropy at 298.15K is 38.25 J/(mol-c.K), so 19.12 J/(mole.K); the constant-volume specific heat at 298.15K is 39.59 J/(mol-c.K), so 19.80 J/(mole.K); the change in F (Helmholtz free energy) from 1 K to 298.15 K is -4.91 kJ/mol-c, so -2.45 kJ/mole; the change in E (internal energy) from 1 K to 298.15 K is 6.49 kJ/mol-c, so 3.25 kJ/mole. Supposing that we take the usual definition of a mole (Avogadro number times 1 Silicon atom), then, in the above-mentioned paper, the FIG. 3, 5 and 8 should be rescaled, as well as the zero-point contribution to the Helmholtz free energy (5.95 kJ/mole, and not 12 J/mole - the ‘k’ was also missing), that is only 1.25% of the cohesive energy. The output of the code is now more clear than in 1995, and this kind of error should not appear anymore.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons, topic_PhononBands, topic_Temperature

### tests/v2/Input/t17.in¶

Analyze a DDB for Silicon. Lattice parameter = 10.18 Angstrom. IFCs are computed as in test 16, but by limiting artificially the number of allowed interacting shells to 2. The total number of atoms to be taken into account is 17 (1 for the shell 0, 4 for the shell 1, and 12 for the shell 2). The frequencies at X and L points are again computed. They can be compared with those provided in TABLE II (TA(X) mode at 161.684 cm-1) and TABLE III (TA(L) mode at 127.508 cm-1) in the above-mentioned paper. The number are close, with small differences at the level of 0.001 cm-1 .

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons, topic_PhononBands

### tests/v2/Input/t18.in¶

Analyze a DDB for BaTiO3 (see also tests 19 and 20). Here, no use of IFCs is done. Phonon frequencies at the Gamma, X, M, R and along the Gamma-R line are obtained directly from the DDB. They are to be compared with the data in the TABLE II of Ghosez et al, Ferroelectrics, 206-207, 205 (1998), as well as FIGURE I. At q(⅛ ⅛ ⅛), the lowest frequency is i 136.7 cm-1 .

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons

### tests/v2/Input/t19.in¶

Analyze a DDB for BaTiO3, same as test18, but IFCs are obtained from a 2x2x2 non-shifted grid (referred to as M1 in the above-mentioned paper by Ghosez et al). At q(⅛ ⅛ ⅛), the lowest frequency is i 178.8 cm-1 .

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons, topic_PhononBands

### tests/v2/Input/t20.in¶

Analyze a DDB for BaTiO3, same as test18, but IFCs are obtained from a 2x2x2 BCC grid (referred to as M2 in the above-mentioned paper by Ghosez et al). At q(⅛ ⅛ ⅛), the lowest mode is i 153.5 cm-1 . The error, compared with the reference result of test 18, is still 10%, but much less than with the grid of test 19. Also, the IFCs are obtained and can be compared with those provided in TABLE III-V of the Ghosez et al paper. Note the decomposition between dipole-dipole contribution and short-ranged contribution.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons, topic_PhononBands

### tests/v2/Input/t21.in¶

Analyze a DDB for BaTiO3, same as test18. Compute the phonon frequencies at Gamma, and also output the corresponing eigenvectors. These data can be compared with those published by Ghosez et al, Ferroelectrics 194, 39 (1997), TABLE II, although the normalisation factor is different. For example, the z displacement of mode 1 given by the code is ( .25d-4, .158d-2, -.261d-2, -.118d-2, -.118d-2 ), that multiplied by -60.54 and rounded to the third digit, gives values that appear in the first line of that TABLE II : ( -0.002, -0.096, 0.158, 0.071, 0.071 )

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons

### tests/v2/Input/t22.in¶

Analyze a DDB for ZrO2, containing only the dynamical matrices at Gamma, X and L. Generate the IFC using a rough sampling, based on Gamma and X only, then produces the phonon band structure along Gamma-X, as well as in L. The degeneracies can be compared with those of Detraux et al, Phys. Rev. Lett. 81, 3297 (1998). The errors produced with this sampling are still large, as can be judged from the comparison at L. The frequencies (in cm-1) from the DDB are 128.8 (2-deg), 271.4, 413.7 (2-deg), 518.2, 521.8 (2-deg), 598.1; while from the IFCs, using the interpolation, they are 152.5 (2-deg), 290.8, 429.6 (2-deg), 434.6 (2-deg), 551.9, 576.0 . The same DDB allows to generate a slightly better sampling, by using nqshft=2 and two shifts (0.0 0.0 0.0) and (0.5 0.5 0.5). In this case, the L point is used for the interpolation. The comparison can be done at the level of the mid-point between Gamma and X : from the GX grid, one gets 107.0 (2-deg), 260.3, 295.5 (2-deg), 394.3, 577.0 (2-deg), 682.1; from the GXL grid, one gets 106.3 (2-deg), 262.6, 302.7 (2-deg), 403.8, 582.5 (2-deg), 684.2; while directly from the ABINIT code, one gets 106.3 (2-deg), 270.0, 277.9 (2-deg), 443.2, 581.6 (2-deg), 681.6 . This is not yet satisfactory. More points are needed for better results, the next interesting grid being obtained by changing ngqpt from 2 2 2 to 4 4 4 in the t22.in file. Two additional dynamical matrices are then needed.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_PhononBands

Author(s): F. Detraux

### tests/v2/Input/t23.in¶

Generates a DDB for BaTiO3 containing only the 2DTEs at the (0 0 0) and (½ 0 0) q-points. This is a standalone test of MRGDDB.

Executable: mrgddb

Keywords(s): mrgddb

### tests/v2/Input/t24.in¶

Analyze the DDB of test23. Uses asr=0. If asr is set to 1, the results of test 18 are recovered. The effect of asr choice is important in the case of BaTiO3, with the pseudopotentials that were used, see Ph. Ghosez’s thesis. The option asr is shown to work on both Gamma and X points : the correction is obtained at Gamma, and transferred to X. Note that a DDB MUST include the Gamma point.

Executable: anaddb

Keywords(s): anaddb

### tests/v2/Input/t25.in¶

Analyze a DDB for PbZrO3. It is also a ABO3 compound, like BaTiO3 (see tests 18 to 21), but the DDB contains the q-wavevectors on a 2x2x2 FCC grid, finer than those tested for BaTiO3. Output : analysis of IFCs, as well as a few phonon frequencies.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_PhononBands

### tests/v2/Input/t26.in¶

Generate first-order responses for FCC Aluminum. Very low cut-off, to keep CPU the lowest possible Aim at a regular sampling of phonon wavevectors, needed to interpolate the dynamical matrix over the whole Brillouin Zone, in test 28. The chosen grid (too coarse, though) is (0 0 0), (¼ ¼ 0), (½ ½ 0), (½ 0 0), (½ ¼ ¼), (½ -¼ ¼) (in reduced coordinates). The ecut and nkpt parameters are really too low (see test 28), but parameters suitable for physical results (see test 29) are also provided in the input files.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t27.in¶

Combines the DDBs of test 26.

Executable: mrgddb

Keywords(s): mrgddb

### tests/v2/Input/t28.in¶

Phonon band structure of Al, from DDB of test 27. The parameters were really too low in test 26, so that some phonon unstabilities are present close to Gamma. These do not appear anymore in test 29.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_PhononBands

### tests/v2/Input/t29.in¶

Phonon band structure of Al. Similar to test 28, except that the DDB was generated with parameters much better than those of test 26, the better parameters are mentioned in the t26.in file, for information. The convergence is not complete though, but the frequencies compare already rather well with those in Quong and Klein, PRB 46, 10734 (1992), except close to Gamma (still, no instability is observed, unlike in test 28).

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_PhononBands

### tests/v2/Input/t30.in¶

Generate first-order responses for GaAs (zinc-blende). Aim at a regular sampling of phonon wavevectors, needed to interpolate the dynamical matrix over the whole Brillouin Zone, in test 32. The chosen grid (too coarse, though) has only two special q points : ¼ ¼ ¼ and ¼ ½ ½ (in reduced coordinates). The Gamma point is also needed, especially for the computation of dielectric matric and effective charges, needed to get the asymptotic behaviour of the interatomic force constants. To generate the different responses, the following steps are followed, with each of them corresponding to a different dataset (the multi-dataset mode allows to have only one input file) : 1) ground state calculation, with a k-point sampling in the irreducible Brillouin zone only; 2) using the density of 1), computation of the wavefunctions for the grid of k-points in the full Brillouin zone; (not really needed in v3.0) 3) computation of the ddk response, in preparation to the electric field response; 4) computation of the dynamical matrix at Gamma, as well as the Born effective charges, and the dielectric tensor; 5) using the density of 1), computation of the GS wavefunctions at k+q where q is ¼ ¼ ¼; 6) computation of the dynamical matrix at ¼ ¼ ¼; 7) using the density of 1), computation of the GS wavefunctions at k+q where q is ¼ ½ ½; 8) computation of the dynamical matrix at ¼ ½ ½ .

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t31.in¶

mrgddb input file.

Executable: mrgddb

Keywords(s): mrgddb

### tests/v2/Input/t32.in¶

The derivative database generated by case 31 is now analyzed, and serves to compute a phonon band structure. There is a very small breaking of the symmetry-induced degeneracy of modes along the (x x x) direction. This is due to an incomplete convergence. Indeed, if one makes tolwfr more stringent for response calculations (from 1.0d-16 to 1.0d-20), the lowest acoustic modes at (0.1 0.1 0.1), that are 4.042cm-1 and 4.067cm-1, becomes 4.05398 cm-1 and 4.05400 cm-1 . Of course, this effect cannot be seen for other modes, since only the acoustic modes are sensitive to that level of accuracy !

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_PhononBands

### tests/v2/Input/t33.in¶

H2 molecule in a big box : compute VERY accurately the derivatives of the energy, by both symmetric finite-differences and direct computation of forces and 2DTE. Also test the interplay between istwfk/=1 in the GS calculation and istwfk==1 in the RF calculation (istwfk/=1 is not yet-991020- allowed for RF, which is a shame) 1) Computation of the first-order derivative of the total energy With delta(xred)=0.0002, one gets delta(etot)/delta(xred)=-3.145846551 With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=-3.145836932 The combination of both results, in a higher-order finite difference formula gives -3.145833726 . The direct computation of forces at the target geometry gives -3.145833725869 . The agreement is perfect, taking into account the “limited” number of digits (10) of the finite-difference result. 2) Computation of the second-order derivative of the total energy With delta(xred)=0.0002, one gets delta(dedt)/delta(xred)=188.73875 With delta(xred)=0.0001, one gets delta(dedt)/delta(xred)=188.73837 The combination of both results, in a higher-order finite difference formula gives 188.73824613 . The direct computation of 2DTE at the target geometry gives 188.73824613046 . The agreement at the level of 11 digits is also perfect.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t34.in¶

Again H2 molecule in a big box (like test 33). With the same configuration and parameters as test 33, investigate the treatment of unoccupied states : use nband 2 and occopt 1, causing occ 2.0 1.0 . The same results as with test 33 are obtained.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t35.in¶

Al2 molecule in a big box. Treat 8 bands, with some of them partially occupied. The occupation numbers are fixed, with occopt 0 . Computation of the second-order derivative of the total energy. With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=3.32914893 The direct computation of 2DTE at the target geometry gives 3.3291477145164 . The agreement is good, and can be improved if a higher-order finite difference estimation is used.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t36.in¶

Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4. For a metallic occopt, the frozen-phonon (finite-difference) approach is strictly equivalent to the RF approach only at q/=Gamma. Here, computes the result at q=(0 0 ½). With delta(xred)=0.0001 (DATASET 5), one gets delta(etot)/delta(xred)=0.42807994 . The direct computation of 2DTE at the target geometry gives 0.428080350 .

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t37.in¶

MgO FCC crystal, with very low cut-off, and 32 k points. Pseudopotentials WITHOUT a non-linear core correction. Compute the dynamical matrices at q(0.25 0.5 0.498) and q(0.25 0.5 0.5). The results should be very close to each other, but were not in pre v2.1 versions, because the symmetry was not treated correctly for the highest-symmetry q vector q(0.25 0.5 0.5) (test case found by PTepesch).

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): P. Tepesch

### tests/v2/Input/t38.in¶

MgO FCC crystal, with very low cut-off, and 32 k points. Pseudopotentials WITH a non-linear core correction. Compute the dynamical matrix at q(0.5 0.5 0.5) . Also test the non-type-ordering of atoms.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t39.in¶

BaSr(TiO3)2 FCC unit cell. Show how to use only the q Gamma point to obtain symmetric IFCs using Anaddb.

Executable: anaddb

Keywords(s): anaddb

Topic(s): topic_Phonons, topic_PhononBands

### tests/v2/Input/t40.in¶

O2 (non-spin-polarized, non-linear XC core correction, GGA) Computation of forces in the GGA, and comparison with a finite difference of energy. The direct computation of force (dataset 2) gives 0.627251486 Ha/Bohr A simple finite-difference estimation (dataset 1 and 3) gives 0.627251265 Ha/Bohr. The agreement can be improved if a better finite-difference estimation is used.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t41.in¶

O2 (non-spin-polarized, non-linear XC core correction, GGA) Computation of uniaxial stresses in the GGA, and comparison with a finite difference of energy. The direct computation of sigma(zz) stress (dataset 2) gives 0.964267876d-3 Ha/Bohr**3 A simple finite-difference estimation (dataset 1 and 3) gives a difference in total energy of 0.085048409d-3 Ha, for a difference of volume of 0.0882 Bohr**3 leading to a stress estimation of 0.96426768d-3 Ha/Bohr**3 The agreement can be improved if a better finite-difference estimation is used.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t42.in¶

(HeH)+ in a big box. Computation of excitation energies in TDDFT, in the following approximations : TDxOEP/xOEP, TDLDA/xOEP, BPG hybrid/xOEP.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_TDDFT

### tests/v2/Input/t43.in¶

BCC Molybdenum. Test the k point generator : Monkhorst-Pack grid, then band structure.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_k-points

### tests/v2/Input/t44.in¶

Arsenic in rhombohedral structure. Optimization of unit cell size and shape. With 4x4x4 k point grid, ecut 3.0, occopt 4 and tsmear 0.06d0, one get acell 3*7.325 angdeg 3*57.36 and xred 0.2277 These input parameters are too small, but still give a realistic geometry, since with the much better parameters 12x12x12 k point grid, ecut 12.0, occopt 4 and tsmear 0.04d0, one gets acell 3*7.633 angdeg 3*54.95 and xred 0.2296, while the experimental values are acell 3*7.751 angdeg 3*54.554 and xred 0.2276

Executable: abinit

Keywords(s): abinit

Topic(s): topic_k-points, topic_GeoOpt

### tests/v2/Input/t45.in¶

Aluminum in FCC structure. For occopt=4, 5, 6, 7, determination of the total energy at slightly different tsmear values, and check of the dE/d(tsmear)=-kT.entropy relationship. For example, for occopt=4, the difference between tsmear=0.101 and tsmear=0.099 is -11.149450d-6 Ha, while the value of -kT.entropy is -5.574709d-4Ha, that is about 500 larger, as expected.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_BandOcc

### tests/v2/Input/t46.in¶

Aluminum in FCC structure. At fixed tsmear (=0.04), check the convergence with respect to the number of k points, for different occopt. The grids that are tested have respectively 10, 28, and 60 k points in the IZB (ngkpt values are 4 4 4 4, 6 6 6 4 and 8 8 8 4 For occopt=4, the total energy (or the enthalpy) is -2.079770 Ha, -2.080534 Ha, -2.080672 Ha; for occopt=5, it is -2.079787 Ha, -2.080563 Ha, -2.080693 Ha; for occopt=7, it is -2.084211 Ha, -2.084861 Ha, -2.084916 Ha. The latter values can be corrected by computing the mean of the total energy and the internal energy, as described in Marzari’s thesis, for example. Thanks to this procedure, one gets : -2.079732 Ha, -2.080470 Ha, and -2.080626 Ha. For information, with a 12 12 12 4 grid (182 k points) and occopt=4, one gets -2.080648 Ha.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_BandOcc

### tests/v2/Input/t47.in¶

Si in diamond structure. 2 k points, low ecut. Output the SCF density, then partial densities that correspond to the 1^{st}, 2^{nd}, 3^{rd} and 4^{th} valence bands, then the density that corresponds to the 1^{st} conduction band, then the density of the lowest conduction state at ¼ ¼ ¼, then the density of the highest valence state at 0 0 0 . Also test the symmetry finder.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t48.in¶

H2 molecule in a big box. Comparison of the modified Broyden algorithm (ionmov=3) with the original one (ionmov=2). Start with different values of xcart, from 0.6 to 1.1, by step of 0.1 . The number of Broyden steps needed to reach acceptable residual forces with the ionmov=3 algorithm are : 3, 2, 2, 3, 3, 4, while with the ionmov=2 algorithms, one get : 4, 3, 2, 5, and then, either the algorithm does not converge within 8 steps, or it converges to a saddle point of the energy ! This test was hard to make portable. This is why the tolerance for fldiff is very large.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_GeoOpt

### tests/v2/Input/t49.in¶

Si2 molecule, static, spin-polarized. Same system as test 17 of fast, except lower ecut. Test ionmov=6 (Verlet) as well as ionmov=7. Cannote be executed in parallel: — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t50.in¶

O2 (nsppol=2, non-linear XC core correction, GGA) Some similarities with test 41, except that nsppol=2 instead of 1. Computation of uniaxial stresses in the GGA, and comparison with a finite difference of energy. The estimation of sigma(zz) stress at acell(3)=9.0 from acell(3)=8.9991 and 9.0009 gives 1.62867d-3 Ha/Bohr**3 A simple finite-difference estimation gives a difference in total energy of 0.123861d-3 Ha, for a difference of volume of 0.07605 Bohr**3 leading to a stress estimation of 1.62867d-3 Ha/Bohr**3

Executable: abinit

Keywords(s): abinit

Topic(s): topic_ForcesStresses

### tests/v2/Input/t51.in¶

O2 (nsppol=2, non-linear XC core correction, GGA) Similar to test50, except use iscf=6 .

Executable: abinit

Keywords(s): abinit

Topic(s): topic_SCFAlgorithms

### tests/v2/Input/t52.in¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses only one atom, placed at (0 0 0)

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t53.in¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses two different atoms, placed at (0 0 0) and (0.1 0 0), thus breaking many symmetries.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t54.in¶

Test the symmetry finder for all the Bravais lattices, with different input formats (rprim or angdeg), and for non-conventional choices of axes as well. Uses two atoms of the same type, placed at (0 0 0) and (0.1 0 0), thus breaking many symmetries, while the inversion needs a non-symmorphic translation.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t55.in¶

Test different additional features of the symmetry finder : - handling non-primitive cells - handling glide planes - handling screw axes

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t56.in¶

Test a FHI pseudopotential for Chromium, with non-linear XC core correction. The ecut is too low, the box is too small. Use metallic occupation numbers. The convergence is not enough to make finite-difference of energy.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t58.in¶

Test the mechanism for checking the presence of vacuum. Use H2 molecule, placed in a big box.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t59.in¶

Space group number 225 : FCC Aluminum, in both conventional and primitive unit cells.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_UnitCell, topic_SmartSymm

### tests/v2/Input/t60.in¶

Space group number 139 : elongated aluminum, BCT

Executable: abinit

Keywords(s): abinit

Topic(s): topic_UnitCell, topic_SmartSymm

### tests/v2/Input/t61.in¶

2D hexagonal lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

Topic(s): topic_k-points

### tests/v2/Input/t62.in¶

2D square lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

Topic(s): topic_k-points

### tests/v2/Input/t63.in¶

2D 4 point symmetry: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

Topic(s): topic_k-points

### tests/v2/Input/t64.in¶

2D rectangular lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

Topic(s): topic_k-points

### tests/v2/Input/t65.in¶

2D centered lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t66.in¶

2D oblique lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t67.in¶

3D cP lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t68.in¶

3D cF lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t69.in¶

3D cI lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t70.in¶

3D tP lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t71.in¶

3D tI lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t72.in¶

3D hR lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t73.in¶

3D hP lattice: test the sets of k points generated automatically

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t74.in¶

Tin in the diamond structure, with 2 special points Test the effect of spin-orbit coupling, especially the electronic structure. Degeneracies at Gamma are correct ! (note that ecut and nkpt are too low for quantitative accuracy) Without spin-orbit (in eV), dataset 4: -8.82682 1.26955 (x3) 1.30262 3.45296 (x3) With spin-orbit (in eV), dataset 6: -8.82682 0.75225 1.30262 1.50965 (x2) 3.07128 3.62556 (x2)

Executable: abinit

Keywords(s): abinit

Topic(s): topic_spinpolarisation

### tests/v2/Input/t75.in¶

Bismuth, treated as a metal, with 2 special points Test the effect of spin-orbit coupling, especially the forces. The dataset 1 to 3 are related to the nspinor=1 case. The forces are computed from finite differences of energy : abs(etotal3-etotal1)=0.00090461 Ha abs(xcart3-xcart1)=0.089970092 (taking into account both atoms) Their ratio is 0.01005456 Ha/Bohr, to be compared with fcart2=1.0049850156E-02 Ha/Bohr The dataset 4 checks the case nspinor=2, pspso=1 (no spin-orbit yet) The dataset 5 to 7 try to reproduce the comparison of forces with spin-orbit : abs(etotal7-etotal5)=0.000445155 Ha abs(xcart7-xcart5)=0.089970092 (taking into account both atoms) Their ratio is 3.83633E-03 Ha/Bohr … A better finite-difference scheme incorporating also data from half-displacement, lead to 3.81832E-03 Ha/Bohr. This is in excellent agreement with fcart6=3.8183150850E-03 Ha/Bohr

Executable: abinit

Keywords(s): abinit

Topic(s): topic_spinpolarisation

### tests/v2/Input/t76.in¶

Silicon, diamond structure. Test the ability to read an input wavefunction and to generate from it any other wavefunction, changing different parameters. One of the _DEN file is also used as starting point of the cut3D tests.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t77.in¶

Cut3d code. Silicon, diamond structure. Using the unformatted density file generated in test #76, compute the density along the diagonal of the primitive cell, accross more than one cell. Also generate a formatted density file, to be read in the next run.

Executable: cut3d

Keywords(s): cut3d

### tests/v2/Input/t83.in¶

Ni, FCC structure. Ferromagnetic phase, compute the magnetic moment in GGA. Check the convergence, and make a restart. Note that the pseudopotential is NOT a GGA psp.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t84.in¶

Ta, single atom in a box (1k point). HGH pseudopotential Ecut and acell are NOT realistic. One would need 20 Ha and a 20x20x20 box, while here we have 5 Ha and a 12x12x12 box. The small box size changes the degeneracy of levels. The all-electron values derived from another code, for comparison, are level degeneracy energy (Ha) spin-orbit splitting 6s 2 -0.194573 5d3/2 4 -0.141779 5d5/2 6 -0.119933 0.0218 6p½ 2 -0.050542 6p3/2 4 -0.031281 0.0193

Executable: abinit

Keywords(s): abinit

Author(s): F. Jollet

### tests/v2/Input/t85.in¶

Ta, single atom in a box (1k point). Same test as t84, but with a different pseudopotential. HGH semi-core pseudopotential (so more bands than test 84) Ecut (5Ha) and acell (12 Bohr) are NOT realistic. The all-electron values derived from another code, for comparison, are level degeneracy energy (Ha) spin-orbit splitting 5s 2 -2.673078 5p½ 2 -1.676933 5p3/2 4 -1.352138 0.3248 6s 2 -0.194573 5d3/2 4 -0.141779 5d5/2 6 -0.119933 0.0218 6p½ 2 -0.050542 6p3/2 4 -0.031281 0.0193

Executable: abinit

Keywords(s): abinit

Author(s): F. Jollet

### tests/v2/Input/t86.in¶

Ta, single atom in a box (1k point). Same test as t84, but with a different pseudopotential. Troullier pseudopotential. Same number of bands as test 84. Ecut (5Ha) and acell (12 Bohr) are NOT realistic.

Executable: abinit

Keywords(s): abinit

Author(s): F. Jollet

### tests/v2/Input/t87.in¶

Ge liquid. Test of Nose and Langevin dynamics. 2 atoms in a cell. Allows 10 time steps.

Executable: abinit

Keywords(s): abinit

Author(s): J.Y. Raty

### tests/v2/Input/t88.in¶

Basic test of geometry optimization for water First computing the ground state of a close configuration Uses 5 different methods to find the relaxed positions

Executable: abinit

Keywords(s): abinit

Topic(s): topic_MolecularDynamics, topic_GeoOpt

### tests/v2/Input/t90.in¶

H, compressed simple cubic, to test accurately RF in the metallic case. No linear XC core correction. The total energy of the 1-atom cell is -.559361014386 Ha The 2DTE with respect to a q(0 0 0) phonon is 4.6E-10 . The 2DTE with respect to a transverse q(½ 0 0) phonon is 1.75340771040435E-02. The 2DTE with respect to a transverse q(¼ 0 0) phonon is 9.38555654208462E-03.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t91.in¶

H, compressed simple cubic, frozen-phonon calculations corresponding to test 90. No linear XC core correction. The total energy of the quadruple cell is -2.237444057546 Ha, in excellent agreement with the result of test 90. The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives 1.7535588d-2 . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.7534196d-2. The frozen-phonon (from forces) calculation of the 2DTE for the q(¼ 0 0) case gives 9.386061d-3 . A better finite-difference scheme, using a half displacement to cancel the finite-difference error, gives 9.385565d-3 .

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t92.in¶

Li, simple cubic, to test accurately RF in the metallic case. With non-linear XC core correction. The total energy of the 1-atom cell is -.29350020247929 Ha The 2DTE with respect to a q(0 0 0) phonon is 1.557063518d-7 . The 2DTE with respect to a transverse q(½ 0 0) phonon is -0.1426599618 Ha. The 2DTE with respect to a transverse q(¼ 0 0) phonon is -0.6978404630E-01 Ha.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t93.in¶

Li, simple cubic, frozen-phonon calculations corresponding to test 92. The total energy of the quadruple cell is -1.1740008099174 Ha, in excellent agreement with the result of test 92. The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives -0.142648808 Ha . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives -0.142653130 Ha . This is a bit better, but not sufficiently. The frozen-phonon (from forces) calculation of the 2DTE for the q(¼ 0 0) case gives -6.9781822d-2 Ha. A better finite-difference scheme, using a half displacement to cancel the finite-difference error, gives -6.9783661d-2 Ha.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t94.in¶

Ni, simple cubic, with a 4x4x4 grid, many bands test RF in the metallic case. With non-linear XC core correction. q(½ 0 0) The total energy of the 1-atom cell is -41.644007152348 Ha . The 2DTE with respect to a longitudinal q(½ 0 0) phonon is 1.90867182 Ha .

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t95.in¶

Ni, supercell of simple cubic, corresponding to test 94. The total energy of the double cell is -83.288014304694 Ha, in excellent agreement with the result of test 94. The frozen-phonon (from energies) calculation of the 2DTE for the q(½ 0 0) case gives 1.903623 Ha . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.908658 Ha . The frozen-phonon (from forces) calculation of the 2DTE gives 1.8985 Ha. A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.9086 Ha . The agreement is excellent.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t96.in¶

Li, simple cubic, to test accurately RF in the metallic case. With non-linear XC core correction and non-zero ecutsm and dilatmx. Similar to test 92, except ecutsm and dilatmx, and no q(¼ 0 0). The total energy of the 1-atom cell is -.29337493523588 Ha The 2DTE with respect to a q(0 0 0) phonon is 5.5619d-8 . The 2DTE with respect to a transverse q(½ 0 0) phonon is -0.12068188927 Ha.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t97.in¶

Li, simple cubic, frozen-phonon calculations corresponding to test 96 (with non-zero ecutsm and dilatmx). The total energy of the double cell is -0.58674987047187 Ha, in excellent agreement with the result of test 96. The frozen-phonon (from energy) calculation of the 2DTE for the q(½ 0 0) case gives -0.1206807 Ha . The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives -0.1206794 Ha . Both are in rather good agreement with the result of test 96.

Executable: abinit

Keywords(s): abinit

### tests/v2/Input/t98.in¶

Generate first-order responses for GaAs (zinc-blende). Compute responses at Gamma, in the presence of a non-zero ecutsm and dilatmx. 1) ground state calculation, with a k-point sampling in the irreducible Brillouin zone only; 2) computation of the ddk response, in preparation to the electric field response; 3) computation of the dynamical matrix at Gamma, as well as the Born effective charges, and the dielectric tensor;

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v2/Input/t99.in¶

Nb BCC along the Gamma-H direction Remnant of the bug search of winter 2000-2001.

Executable: abinit

Keywords(s): DFPT, NC, abinit

## v3¶

### tests/v3/Input/t01.in¶

BCC Tantalum (1 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions: 2 slightly different cell sizes. Use only one k point. Test whether the stress is correctly given, even with spin-orbit coupling. Difference of total energies : 0.0000588977 Ha Difference of unit cell volume : 0.05861 Bohr^3 Stress from finite difference : 1.0049 Ha/Bohr^3 Average stress : 1.0062 Ha/Bohr^3

Executable: abinit

Keywords(s): abinit

Author(s): F. Jollet., M. Torrent

### tests/v3/Input/t02.in¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor Test the response to atomic displacements, with and without spin-orbit. Perform first computation without spin-orbit. Datasets 1-3 : frozen-phonon, without SO Datasets 4 : RF, without SO the comparison between frozen-phonon from dataset 1 and 3 (2DTE=2.35465660) and RF from dataset 4(2DTE=2.35465792) is excellent. Dataset 5 : GS, with nspinor=2, but no spin-orbit yet. Dataset 6 : RF, with nspinor=2, but no spin-orbit yet. The agreement with nspinor=1 RF is excellent. Dataset 7-9 : frozen-phonon with spin-orbit Dataset 10 : RF with spin-orbit. The agreement is as good as without spin-orbit ! Frozen-phonon 2DTE=2.48156, RF 2DTE=2.48156 . NOTE : the old t02.in file, which was giving troubles in v3.1.2 is now called t02a.in

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t06.in¶

Linear chain of Ge2 molecules (2 atoms per unit cell), using a local (Starkloff-Joannopoulos) pseudopotential, and no exchange-correlation (ixc=0). Uses 4 k-points. Computation of the second derivative of the total energy with respect to a atomic displacement along the chain, with q(0 0 0) wavevector. Similar to test v2 #1, except that it uses dilatmx=1.1 .

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t07.in¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 33 of v2. Use the x-only PBE functional. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 189.10691 Ha while finite differences gives : with delta(xred)=0.0002, 189.10790 Ha with delta(xred)=0.0001, 189.10703 Ha . Combining the results gives 189.10675 Ha. The agreement is quite good, and might likely be improved by increasing tolvrs.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t08.in¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 33 of v2, and preceeding test, but use the full XC PBE functional. Also, tolvrs is better. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 188.81162533 Ha while finite differences gives : with delta(xred)=0.0002, 188.81213804 Ha with delta(xred)=0.0001, 188.81175352 Ha . Combining the results gives 188.81162525 Ha.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t09.in¶

FCC Yb (1 atom per unit cell), using a l=3 psp with s local part. Crazy cut-off and number of k points. Shows that the derivative of the eigenenergies with respect to the wavevector can be obtained both by finite differences and analytical means (from a preliminary computation in the treatment of the ddk perturbation). For the (0.25, 0.25, 0.25) k point, the tenth band eigenvalue is -3.01209 eV. Going to the (0.251, 0.251, 0.251) k point it becomes -3.00562 eV, with finite-difference estimation of the derivative with respect to ONE wavevector change (all three components changed) being 0.00647 eV/0.001/3=2.157 eV This value is unchanged when using the data at the (0.253, 0.253, 0.253) k point. The analytical value is 2.15566 eV.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t10.in¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test phonon RF for spin-polarized case. ixc=1 (Teter LSDA) From dataset 2 and 3, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 10.88934274 Ha, while the direct computation, in dataset 4 gives 10.88933963 Ha . Cannot be executed in parallel chkinp: Checking input parameters for consistency, jdtset= 3. — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t11.in¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test phonon RF for spin-polarized case. ixc=7 (Perdew-Wang 92 LSDA) From dataset 2 and 3, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 10.88283478 Ha, while the direct computation, in dataset 4 gives 10.882832 Ha . Cannot be executed in parallel — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t12.in¶

H2 diatomic molecule. Spin-polarized (anti-ferromagnetic). Test phonon RF for spin-polarized case. ixc=1 (Teter LSDA) From datasets 3 and 4, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 6.283100652 Ha, while the direct computation, without using Shubnikov symmetries, gives 6.282967527 Ha.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t13.in¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor First dataset : compute the density Second dataset : compute the spinor wfs at one k point, non-self consistently Third dataset : use the spinor wfs of the previous dataset to restart computations at symmetric k points.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t14.in¶

Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA. Fixed cell dimensions. Treated as a semi-conductor Test the response to atomic displacements, with spin-orbit. Should give the same answer than test 2, except that the k point grid is now defined automatically. Dataset 8 : frozen-phonon with spin-orbit Dataset 10 : RF with spin-orbit. The agreement is as good as without spin-orbit ! Frozen-phonon 2DTE=2.48156, RF 2DTE=2.48156 . Warning : the output file of this test is machine-dependent, although the final result is not. This is because the degeneracy of the GS wavefunctions with different spin orientation has not been broken.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t15.in¶

Fe FCC, spin-polarized (ferro), with only the Gamma point. Test spin-polarized GS and RF calculation, at varying occupation number (occopt=4). Check acoustic sum rule.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t16.in¶

Si crystal. GGA + non-linear XC core correction. Compute the interatomic force constant for the displacement of the second atom along (111). RF calculation of the 2DTE gives 7.51663417 Ha while finite differences gives: with delta(xred)=0.0001, 7.15663267 Ha. The agreement is quite good, and might likely be improved by combining finite differences. Also compute the ddk and electric field responses. The number of k points is much too small to obtain physical values, but are quite comparable to the result of test v2 #6

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t17.in¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test phonon RF for spin-polarized case. ixc=11 (PBE GGA) From dataset 2 and 3, one gets the derivatives with respect to the atomic displacement along x. The simple finite-difference formula gives the 2DTE 10.56548267 Ha, while the direct computation, in dataset 4 gives 10.565831 Ha . The difference is quite small, but does NOT go away when a better finite-difference formula is used. TO BE EXAMINED … Cannot be executed in parellel — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t18.in¶

Orthorhombic Al system, q(½ 0 0), partial occupation numbers. Compares with frozen-phonon calculations. Similar to test v2 #11, except use of PBE GGA. Examine two cases: varying occupation numbers, and fixed occupation numbers. A. Varying occupation numbers (occopt=4): RF calculation in dataset 5 gives 2DE equal to -4.053115 Ha, while finite difference of “TOTAL” energy (datasets 6 and 7, including entropy term) gives -4.0475002 Ha. This is fair, BUT it does not improve with a better finite-difference, so there is a problem. B. Fixed occupation numbers (occopt=2): RF calculation in dataset 8 gives 2DE equal to +5.394365 Ha, while finite difference of total energy (no entropy term is present with occopt=2) gives +5.3998556 Ha This is fair, BUT it does not improve with a better finite-difference, so there is a problem. Then, in dataset 11, compute phonon frequencies at Gamma of the doubled cell. The 2DTE is 10.7997781 Ha, which corresponds to 5.3998890 Ha, so in much better agreement with the frozen-phonon calculation. TO BE UNDERSTOOD …

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t19.in¶

Fe, one atom in a big box. Test spin-polarized GS and RF calculation, at fixed occupation number. Check acoustic sum rule. The ecut is 18 Hartree. It seems quite low, but gives phonon frequency of 3.83i cm-1, which is quite small, while increasing it to 22 Ha or 26 Ha, respectively, gives 4.73i cm-1 and 1.32i cm-1, respectively.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t20.in¶

H diatomic molecule in the antiferromagnetic regime. Different data sets. Test Shubnikov symmetries.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t21.in¶

H based fake crystals. Test the recognition of several enantiomorph space groups : 76, 151, 152, 178 and 180.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_crystal

### tests/v3/Input/t22.in¶

Test different ways to obtain the NiO antiferromagnetic structure

Executable: abinit

Keywords(s): PAW, abinit

Topic(s): topic_spinpolarisation

### tests/v3/Input/t23.in¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the triclinic and monoclinic space groups

Executable: abinit

Keywords(s): abinit

Topic(s): topic_crystal, topic_spinpolarisation, topic_UnitCell

### tests/v3/Input/t24.in¶

H based fake crystals : magnetic groups, Shubnikov type III Test the generation and recognition of the cubic space groups

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t25.in¶

H based fake crystals. Test the generation and recognition of the triclinic and monoclinic space groups, from spgroup 1 to 15.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t26.in¶

H based fake crystals. Test the generation and recognition of the orthorhombic space groups, from spgroup 16 to 74.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t27.in¶

H based fake crystals. Test the generation and recognition of the tetragonal space groups, from spgroup 75 to 142.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t28.in¶

H based fake crystals. Test the generation and recognition of the trigonal and hexagonal space groups, from spgroup 143 to 194.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t29.in¶

H based fake crystals. Test the generation and recognition of the cubic space groups, from spgroup 195 to 230.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t30.in¶

Si in 2-atom diamond unit cell (nkpt 2; ecut 6) In dataset 1, ABINIT finds the ground state KS wavefunctions (tolwfr 1.0d-16). the eigenvectors necessary for the GW calculation being stored in _WFK. In dataset 2, ABINIT computes the eps^-1 matrix (optdriver 3) nband 10) for the GW calculation and stores it in _SCR. In dataset 3-6, ABINIT computes the GW correction for bands 4 and 5 with different plasmon-pole models.

Executable: abinit

Keywords(s): GW, abinit

Topic(s): topic_GW

### tests/v3/Input/t31.in¶

SiC in zinc-blende structure (nkpt 2; ecut 6) In dataset 1, ABINIT finds the ground state wavefunctions (tolwfr 1.0d-16) the eigenvectors necessary for the GW calculation being stored in _WFK. In dataset 2, ABINIT computes the eps^-1 matrix (optdriver 3, nband 10) for the GW calculation and stores it in _SCR. In dataset 3, ABINIT computes the GW correction for bands 4 and 5

Executable: abinit

Keywords(s): GW, abinit

Topic(s): topic_GW

### tests/v3/Input/t32.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the triclinic and monoclinic space groups

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t33.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the orthorhombic space groups (part I)

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t34.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the orthorhombic space groups (part II)

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t35.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the orthorhombic space groups (part III)

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t36.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the tetragonal space groups (part I)

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t37.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the tetragonal space groups (part II)

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t38.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the trigonal and hexagonal space groups

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t39.in¶

H based fake crystals : magnetic groups, Shubnikov type IV Test the generation and recognition of the cubic space groups

Executable: abinit

Keywords(s): abinit

Topic(s): topic_crystal

### tests/v3/Input/t40.in¶

8 atoms of Si in an elongated box. 4 of them are fixed, while atoms 5 and 6 and 7 and 8 are grouped by pair, such as the sum of their relative separations along y is constrained to 8.0 . This is a crazy constraint, just to show that it can be done !

Executable: abinit

Keywords(s): abinit

Topic(s): topic_GeoOpt, topic_MolecularDynamics

Author(s): S. Erwin

### tests/v3/Input/t42.in¶

Magnesium HCP. Optimize the cell volume and shape using different constraints. Checks whether the stresses are symmetric, and whether the optimisation algorithm does not break the symmetry. Also checks the possibility to disable the stop after violation of the condition related to dilatmx. This is done in dataset 6. The optimization delivers acell values slightly different from those of dataset 2.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_GeoOpt

### tests/v3/Input/t43.in¶

No description available

Executable: abinit

Keywords(s): abinit

Topic(s): topic_TuningSpeed

### tests/v3/Input/t45.in¶

8 Silicon atoms + 1 interstitial Mg atom. Try to get the inner bands (close to the Fermi energy), not the lower ones, thanks to wfoptalg=2. It works, but it does not seem very efficient. Still subject of study.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t46.in¶

2 Silicon atoms, in a diamond structure. Test the computation of the DOS, using the linear tetrahedron method.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_ElecDOS

### tests/v3/Input/t47.in¶

Fe2 dimer in a big box, treated with non-collinear magnetism. First dataset is the metallic treatment, second dataset is a fixed occupation number treatment. Dataset 3 to 5 start from other initial magnetization direction Only 5 or 2 steps. The run is not invariant against changing the initial magnetization direction. If the wavefunctions were completely optimized in the first fixed potential, the run should be invariant …

Executable: abinit

Keywords(s): abinit

Author(s): G. Zerah

### tests/v3/Input/t48.in¶

H2 molecule, using a local pseudopotential, and the HTCH GGA. Compute the total energy and force as a displacement of the second atom along x. Direct calculation of the gradient with respect to reduced coordinates gives -2.927435141005 Ha while finite differences gives : with delta(xred)=0.0002, -2.9274480325 Ha with delta(xred)=0.0001, -2.9274332229 Ha . Combining the results gives -2.9274351408 Ha. Excellent.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t49.in¶

Si2 diatomic molecule. Spin-polarized (ferromagnetic). Test the HTCH GGA functional. Direct calculation of the gradient with respect to reduced coordinates gives 0.244706637148 Ha while finite differences gives : with delta(xred)=0.002, -0.2447071033 Ha Better finite-difference estimation leads to better agreement. Cannot be executed in parallel. — !ERROR message: | the number of bands in the spin up case must be equal to the number of bands in the spin down case. This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential version of ABINIT. src_file: chkinp.F90 src_line: 1181 …

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t50.in¶

Mg atom, in a big box, displaced from the center, test different k points with time-reversal symmetry, and different fftalg values (4xx) corresponding to the 2002 FFT of SGoedecker.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t51.in¶

Fe BCC crystal. Constraint the magnetic moment, using the input variable spinmagntarget.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_spinpolarisation

### tests/v3/Input/t52.in¶

Bulk Aluminium, FCC, with 2 special points, occopt=4 and tsmear=0.05 . Same as test v1 #1, except use different energy and length units. Test the use of dimensional input variables.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t53.in¶

O2 molecule, treated like a metal (there is a degeneracy at the Fermi level), occopt=4 and tsmear=0.04, with nsppol=2 . Use spinat to polarize the molecule at start. Same as test v1 #8, except use different energy and length units. Test the use of dimensional and logical input variables.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t54.in¶

(HeH)+ in a big box. Computation of oscillator strengths, in the TDxOEP/xOEP approximation. Use a different geometry than in test 42 of test/v2. The Thomas-Reiche-Kuhn sum rule (sum of oscillator strengths should be the number of electrons, that is, two in this case) should be valid, since we are using local pseudopotentials. However, the number of bands needed to get it is huge : nbands sum rule 20 1.34 (present case) 30 1.45 40 1.61 60 1.68 80 1.74 100 1.77 120 1.82 160 1.88 200 1.90 240 1.92

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t55.in¶

N2 molecule non-spin-polarized, in a big box. Compute excitation energies, as well as Cauchy coefficients. The Cauchy (-2) coefficient is the low-frequency optical polarisability. The present test uses a small box (6x5x5 Angstrom), a small energy cut-off (25 Ha), and only 12 states. Two different exchange-correlation functionals are treated : ixc=1 (Teter93), and ixc=7 (PW92). Experimental values are taken from Goerling at al, J. Chem. Phys. 110, 2785 (1999)). Experimental values for the singlet excitation energies are : 1pi_g 9.31eV 1sig_u- 9.92eV 1del_u 10.27eV The present test gives 1pi_g 9.47eV 1sig_u- 9.91eV 1del_u 10.45eV With a larger box (8x7x7) 1pi_g 9.33eV 1sig_u- 9.84eV 1del_u 10.38eV With a larger cutoff (60Ha) 1pi_g 9.38eV 1sig_u- 9.77eV 1del_u 10.31eV With a larger number of states (30) 1pi_g 9.44eV 1sig_u- 9.91eV 1del_u 10.45eV Experimental values for the Cauchy coefficients are: (These values should be updated, the real ones are smaller by a few percent, because a buffer has been introduced in tddft.f) (-2) 11.74au, (-4) 30.11au, (-6) 101.8au The present test gives (-2) 8.012au, (-4) 27.83au, (-6) 108.4au With a larger box (8x7x7) (-2) 7.112au, (-4) 25.51au, (-6) 102.2au With a larger cutoff (60Ha) (-2) 7.717au, (-4) 26.87au, (-6) 104.6au With a larger number of states (30) (-2) 11.70au, (-4) 34.56au, (-6) 123.3au (The larger number of states is important to give reasonable values …) Experimental values for the triplet excitation energies are : 3pi_g 7.75eV 3sig_u+ 8.04eV 3del_u 8.88eV 3sig_u- 9.67eV 3pi_u 11.19eV The present test gives 3pi_g 7.83eV 3sig_u+ 8.11eV 3del_u 9.06eV 3sig_u- 9.91eV 3pi_u 10.91eV With a larger box (8x7x7) 3pi_g 7.70eV 3sig_u+ 8.13eV 3del_u 9.04eV 3sig_u- 9.85eV 3pi_u 10.71eV With a larger cutoff (60Ha) 3pi_g 7.73eV 3sig_u+ 7.88eV 3del_u 8.88eV 3sig_u- 9.77eV 3pi_u 10.44eV With a larger number of states (30) 3pi_g 7.83eV 3sig_u+ 8.04eV 3del_u 9.04eV 3sig_u- 9.91eV 3pi_u 10.90eV Note that the use of the PW92 functional instead of the Teter93 functional does not affect the singlet values, but have some effects on the triplet values: they change from 3pi_g 7.83eV 3sig_u+ 8.11eV 3del_u 9.06eV 3sig_u- 9.91eV 3pi_u 10.91eV to 3pi_g 7.85eV 3sig_u+ 8.16eV 3del_u 9.08eV 3sig_u- 9.91eV 3pi_u 10.93eV In the Goerling paper, still another functional was used, the Vosko-Wilk-Nussair one, whose spin dependence is not very accurate, hence the large differences for the triplet states. When this functional will be coded in ABINIT, it will be worth to complete the present test.

Executable: abinit

Keywords(s): abinit

Topic(s): topic_TDDFT

### tests/v3/Input/t56.in¶

MgO FCC crystal, with low cut-off, and 32 k points. Pseudopotentials WITHOUT a non-linear core correction. Prepare the Bader density analysis

Executable: abinit

Keywords(s): abinit

Topic(s): topic_Bader

### tests/v3/Input/t57.in¶

MgO FCC crystal, Bader analysis. Examine the Oxygen atom only. Determine correctly 18 bonding critical points, 24 ring critical points, and 8 cage critical points. (In agreement with Euler’s relation : #BCP-#RCP+#CCP=2) The bonding critical points are quite accurate, while for the ring critical points, the criteria defined by the input variables lstep and lgrad are not fulfilled for all the CP. The coordinates are rather inaccurate. In particular, the symmetry between RCP is broken. This is seen the most clearly at the level of the laplacian eigenvalues. This breaking of symmetry naturally originates from the fact that the FFT grid is not symmetric (the lattice was chosen primitive FCC), so that the finite elements used for the interpolation are also not symmetric. This cannot be improved by just tuning the numerical parameters. Instead, one should consider the Bader analysis in a FCC conventional cell, instead of the primitive one. Get 2 core electrons, 7.6796 valence electrons. The nucleus charge is +8. The Oxygen atom-in-molecule has a net charge of -1.6796.

Executable: aim

Keywords(s): NC, aim

Topic(s): topic_Bader

### tests/v3/Input/t58.in¶

Diamond Si in an orthorhombic cell, in preparation of cut3d analysis, see test 59.

Executable: abinit

Keywords(s): NC, abinit

Author(s): JF. Briere

### tests/v3/Input/t59.in¶

Analysis of the output WF of the preceeding test by cut3d : output the wavefunction for second k point, third band.

Executable: cut3d

Keywords(s): NC, cut3d

Author(s): JF. Briere

### tests/v3/Input/t60.in¶

NaCl FCC crystal, with low cut-off, and 32 k points. Prepare the Hirshfeld density analysis.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t61.in¶

NaCl FCC crystal. Perform Hirshfeld analysis of the density file generated by test 60.

Executable: cut3d

Keywords(s): cut3d

### tests/v3/Input/t62.in¶

Si diamond. Usual geometry, psps. Low ecut (3 Ha) With a 4x4x4 k point grid (!only one shift, but OK because symmetry is imposed). Then, non-self-consistent calculation for k points that have special istwfk values, for further analysis by cut3d in the next tests.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t63.in¶

Analysis of the output WF of the preceeding test by cut3d : output the wavefunction for 0 0 0), 1^{st} band

Executable: cut3d

Keywords(s): cut3d

### tests/v3/Input/t64.in¶

Analysis of the output WF of the preceeding test by cut3d : output the wavefunction for (½ 0 0), 2^{nd} band

Executable: cut3d

Keywords(s): cut3d

### tests/v3/Input/t65.in¶

One aluminum atom in a big box. For further analysis by cut3d in the next tests.

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t66.in¶

Analysis of the output WFs of the preceeding test by cut3d : angular analysis. istwfk=1

Executable: cut3d

Keywords(s): cut3d

### tests/v3/Input/t67.in¶

Analysis of the output WFs of the test#66 by cut3d : angular analysis. istwfk/=1

Executable: cut3d

Keywords(s): cut3d

### tests/v3/Input/t70.in¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 8 of v3 but use the revPBE XC functional. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 188.66748730880 Ha while finite differences gives : with delta(xred)=0.0002, 188.66799915 Ha with delta(xred)=0.0001, 188.66761529 Ha . Combining the results gives 188.66748734 Ha. Excellent.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t71.in¶

H2 molecule, using a local pseudopotential, and GGA. Similar to test 8 of v3 but use the RPBE XC functional. Compute the interatomic force constant for the displacement of the second atom along x. RF calculation of the 2DTE gives 188.92567363225 Ha while finite differences gives : with delta(xred)=0.0002, 188.92618485 Ha with delta(xred)=0.0001, 188.92580145 Ha Combining the results gives 188.92567365 Ha Excellent

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t72.in¶

H, compressed simple cubic, to test accurately RF in the GGA with non-zero q. Similar to Tv2#90, except for GGA. No linear XC core correction. The total energy of the 1-atom cell is -0.56144810109 Ha The 2DTE with respect to a q(0 0 0) phonon is 4.3E-6 . The 2DTE with respect to a transverse q(½ 0 0) phonon is 2.076817E-02 . The 2DTE with respect to a transverse q(¼ 0 0) phonon is 1.105266E-02.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t73.in¶

H, compressed simple cubic, frozen-phonon calculations corresponding to test 72. No linear XC core correction. The total energy of the quadruple cell is -2.2457924013451 Ha, in excellent agreement with the result of test 72. The frozen-phonon (from forces) calculation of the 2DTE for the q(½ 0 0) case gives 2.0769790d-2 . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 2.076834d-2. The frozen-phonon (from forces) calculation of the 2DTE for the q(¼ 0 0) case gives 1.105321d-2 . A better finite-difference scheme, using a doubled displacement to cancel the finite-difference error, gives 1.105275d-2 .

Executable: abinit

Keywords(s): abinit

### tests/v3/Input/t74.in¶

O2 (non-spin-polarized, non-linear XC core correction, LDA) Fixed occupation numbers This is to demonstrate a subtlety of the analysis of finite differences : the effect of the symmetrization. In dataset 1-3, one computes the total energy and forces, with automatic computation of symmetries, including symmetrization of the forces (or reduced gradients). The reduced gradients with respect to displacements of the first atom along z in datasets 1 and 3 are -5.705435136802 Ha and -5.692472863816 Ha, giving the 2DTE of 129.62 Ha. In dataset 4, the RF 2DTE is computed, and the agreement with finite-differences of datasets 1 and 3 is quite bad: 127.90998027 Ha, 1.5% error ! However, the agreement with the finite differences of forces in datasets 5 and 6 (-5.705349696912 Ha and -5.692558689744 Ha), where the symmetrization of forces is not done, is excellent : the finite-difference gives 127.91007168 Ha, less than 0.0001 Ha error. Explanation : forces in the geometry of datasets 1, 3, 5 and 6 are not really symmetric, because of the underlying FFT grid, used for the evaluation of the XC functional ! This can be seen in the fulfillment of the acoustic sum rule. With the present low-cutoff, the frequency of the acoustic mode is 264i cm-1, a strong breaking of the sum rule. With 20Ha, the frequency is 43.18 cm-1, much better. Other values : 25 Ha, 19.03i cm-1, 30 Ha, 21.02i cm-1, 35 Ha, 20.14i cm-1, 50 Ha, 3.57 cm-1 Note the (misleading) plateau between 25 Ha and 35 Ha : the convergence towards 0 cm-1 start again only beyond 35 Ha. The influence of the FFT grid depends strongly on the pseudopotential.

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t75.in¶

O2 (non-spin-polarized, non-linear XC core correction, LDA) Metallic occupation numbers. For metallic occupation numbers, RF computation of 2DTE at Gamma, when taking Fermi energy changes (frzfermi=0), will give the same answer than finite-difference of GS computations. However, prior to v4.4, the change of Fermi energy due to the perturbation was not computed. This corresponds to calculations performed with frzfermi=1 (should be used only for testing purposes). In dataset 1-3, one computes the total energy and forces, without symmetries, as it should be for accurate finite-difference tests. The reduced gradients with respect to displacements of the first atom along z in datasets 1 and 3 are -5.705344113253 Ha and -5.692553418498 Ha, giving the 2DTE of 127.90 Ha. In dataset 4, RF is computed with the Fermi energy correction, and the agreement with finite-differences of datasets 1 and 3 is good : one gets 127.9068 Ha . In dataset 5, RF is computed with frozen Fermi energy and the disagreement with finite-differences of datasets 1 and 3 is large: one gets 100.9991668 Ha .

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t76.in¶

Al2 molecule in a big box. Treat 8 bands, occupied using occopt=4. Similar to test 36 of v2, except use PBE GGA. For a metallic occopt, the frozen-phonon (finite-difference) approach is strictly equivalent to the RF approach only at q/=Gamma. Here, computes the result at q=(0 0 ½). With delta(xred)=0.0001 (DATASET 5), one gets delta(etot)/delta(xred)=0.41050702 . The direct computation of 2DTE at the target geometry gives 0.410506 .

Executable: abinit

Keywords(s): DFPT, NC, abinit

### tests/v3/Input/t77.in¶

BaO crystal. Computation of band-by-band decomposition of Born effective charges. Also, computation of the electronic localization tensor, and its band-by-band decomposition.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): M. Veithen

### tests/v3/Input/t78.in¶

Aluminum FCC. Only one k point. Preparation of the conductivity test number 79. Of course, 1 k point is much to small to allow to get the correct conductivity, but it is for testing purposes only.

Executable: abinit

Keywords(s): DFPT, NC, abinit

Author(s): V. Recoules

### tests/v3/Input/t79.in¶

Aluminum FCC : test the conductivity. Only for testing purposes : no physical meaning !!

Executable: conducti

Keywords(s): NC, conducti

Author(s): V. Recoules