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abinit/tests/Psps_for_tests
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torrentm 370e8bb4f3 Merge branch 'develop' of abinit-gitlab:trunk/abinit into optic-soc 2022-05-09 10:10:39 +02:00
..
DensityAtom_pw Transfer hpc.paw.xml PAW datafiles to Pseudodojo_paw_pw_stringent; document ; start to clean 2020-07-22 16:21:39 +02:00
DensityCore_pw README.md for the DensityCore_pw directory 2020-07-22 11:26:13 +02:00
Pseudodojo_nc_fr_04_pbe_standard_psp8 Create three new README.md files 2020-09-26 17:40:46 +02:00
Pseudodojo_nc_sr_04_pbe_standard_psp8 add pseudos for test hex zpr. 2021-10-05 10:11:57 +02:00
Pseudodojo_nc_sr_04_pw_largecore_psp8 Add two other new pseudos, with large cores. 2020-09-26 18:05:11 +02:00
Pseudodojo_nc_sr_04_pw_standard_psp8 Use PSPs in Pseudodojo_nc_sr_04_pw_standard_psp8 for v9[75] test 2021-11-24 14:41:10 +01:00
Pseudodojo_paw_pbe_standard Merge branch 'develop' of abinit-gitlab:trunk/abinit into optic-soc 2022-05-09 10:10:39 +02:00
Pseudodojo_paw_pw_standard Merge remote-tracking branch 'trunk/beauty' into beauty 2021-01-12 13:49:02 +01:00
Pseudodojo_paw_pw_stringent Transfer hpc.paw.xml PAW datafiles to Pseudodojo_paw_pw_stringent; document ; start to clean 2020-07-22 16:21:39 +02:00
PseudosGTH_pwteter mv GTH psps to separate dir. Also update some input and refs 2020-07-22 10:26:34 +02:00
PseudosHGH_pwteter Merge branch '_gonze' into _gonze3 2020-07-24 17:38:50 +02:00
PseudosTM_pwteter RTransfer AE files to DensityAtom_pw 2020-07-22 15:10:36 +02:00
01H.revPBEx.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
1h.atompaw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
1h.atompaw.wvl init abinit 8.1.2 2016-07-02 07:56:36 +02:00
01h.bare init abinit 8.1.2 2016-07-02 07:56:36 +02:00
01h.bare2 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
1h.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
01h_WC.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
02He.revPBEx.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
02he.bare init abinit 8.1.2 2016-07-02 07:56:36 +02:00
02he.fakesmooth init abinit 8.1.2 2016-07-02 07:56:36 +02:00
2he_ca_30t.psp init abinit 8.1.2 2016-07-02 07:56:36 +02:00
03-Li.psp init abinit 8.1.2 2016-07-02 07:56:36 +02:00
03li.pspfhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
05b.soft_tm init abinit 8.1.2 2016-07-02 07:56:36 +02:00
6-C.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
6c_lda.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
7n.1s.psp_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
7n.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
08o-gga.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
8o.2.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
08o.6.blyp.hgh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
08o.6.bp.hgh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
08o.6.olyp.hgh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
8o.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
8o.phoney_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
8o.psp_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
08o_001023.pspfhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
8o_hard.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
8o_sic.drh Update references. Also fix a few typos. 2017-09-14 18:07:32 +02:00
09-F.psp init abinit 8.1.2 2016-07-02 07:56:36 +02:00
13_Al_atom.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
13_Al_oncv.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
13_Al_psml.psp8 Generated new pseudos for PSML tests with ONCVPSP-3.3.0+PSML-72 2017-08-01 16:21:28 +02:00
13al.981214.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
13al.psppos init abinit 8.1.2 2016-07-02 07:56:36 +02:00
13alpos.psppos init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14-Si.nlcc.UPF init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14-Si.nlcc.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14Si_pade-q4 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14_Si_atom.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
14_Si_oncv.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
14_Si_psml.psp8 Generated new pseudos for PSML tests with ONCVPSP-3.3.0+PSML-72 2017-08-01 16:21:28 +02:00
14si.Doug_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14si.Hamann_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14si.bj_noNLCC.psp Fix incorrect tiny numbers in pseudopotential files 2020-03-21 11:17:59 +01:00
14si.fhi Three tests created for the FxE tensor calculation of Silicon 2019-11-07 15:10:37 +01:00
14si.phoney_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14si.psp init abinit 8.1.2 2016-07-02 07:56:36 +02:00
14si_WC.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
15-P.LDA.fhi New set of tests added for GaP phonons with quadrupoles 2019-11-07 17:51:11 +01:00
18ar.revpbe init abinit 8.1.2 2016-07-02 07:56:36 +02:00
20ca.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
20ca_sic.drh Update references. Also fix a few typos. 2017-09-14 18:07:32 +02:00
22ti.12.khgh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
22ti.psp_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
23v.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
24cr.000107.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
26_Fe_atom.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
26_Fe_oncv.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
26_Fe_psml.psp8 Generated new pseudos for PSML tests with ONCVPSP-3.3.0+PSML-72 2017-08-01 16:21:28 +02:00
26fe.lda2.paw Update test with true LDA Fe potential 2018-09-04 10:24:15 +02:00
26fe.num.paw Fix all minor problems with pseudopotentials (omitted changes) 2020-07-24 18:57:32 +02:00
26fe.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
28ni-gga.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
28ni.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
31-Ga.LDA.fhi New set of tests added for GaP phonons with quadrupoles 2019-11-07 17:51:11 +01:00
31Ga_LDA_abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
31ga.SGS_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
32ge.SJ_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
32ge_lda.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
33As_LDA_abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
33as.SGS_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
33as.drh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
38sr.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
40zr.971106_mod Fix incorrect tiny numbers in pseudopotential files 2020-03-21 11:17:59 +01:00
41nb.pspfhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
41nb_001023.pspfhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
50sn.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
51Sb_pbe-q5 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
56ba.psp_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
57la.drh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
58ce.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
64gd.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
70yb.pho init abinit 8.1.2 2016-07-02 07:56:36 +02:00
73ta.tm_so init abinit 8.1.2 2016-07-02 07:56:36 +02:00
77Ir.GGA.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
78_Pt_r.oncvpsp.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
78pt.18.khgh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
79_Au_atom.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
79_Au_oncv.psml Imported ATOM PSML pseudos for the psml test series 2017-08-03 18:02:33 +02:00
82pb.960808c_mod init abinit 8.1.2 2016-07-02 07:56:36 +02:00
83bi.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
83bi_halfso.psphgh init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al-psval.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA-PBE-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA-PBE-paw.abinit.xml init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA-PBE-paw.abinit_kj.xml init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA-PBE-paw.abinit_vb.xml init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA-PBE-rpaw-2.00.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA-PBE.xml init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.GGA_PBE-Atompaw3.1-paw.xml Gather pseudopotentials from the Pseudodojo in Pseudodojo_paw_pbe_standard when appropriate 2020-07-18 21:17:06 +02:00
Al.LDA init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.LDA-PW-paw.xml Adding a test to the test suite to test extended FPMD routines 2020-10-07 15:01:53 +02:00
Al.gga.uspp.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Al.gga.uspp.paw.corewf init abinit 8.1.2 2016-07-02 07:56:36 +02:00
As-psval.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
As.GGA-PBE-rpaw-2.10.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
As.GGA_PBE-JTH_sp.xml More corrected pseudopotential 2020-03-21 11:40:04 +01:00
As.LDA_PW-JTH_sp.xml More corrected pseudopotential 2020-03-21 11:40:04 +01:00
As.fhi Add AlAs quadrupoles test for As PSP with all negative KB energies 2021-11-22 11:04:08 +01:00
As_ps.abinit.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
As_r.psp8 Add pseudos for other tests 2017-06-07 17:04:54 +02:00
Au.lda.atompaw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
B-q3 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
C-q4 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
C.GGA_X_PBE+GGA_C_PBE-paw.xml More corrected pseudopotential 2020-03-21 11:40:04 +01:00
C.LDA_PW-JTH.xml modification of tutorial tpaw1 to update PAW pseudopotentials 2020-02-14 16:56:52 +01:00
C.atompaw.wvl init abinit 8.1.2 2016-07-02 07:56:36 +02:00
C.psp8 Use softer version of C.psp8 (ecut~25) to improve portability of results 2016-09-22 12:30:49 +02:00
CORE_si_ps.736.lda Fix all minor problems with pseudopotentials (omitted changes) 2020-07-24 18:57:32 +02:00
C_paw_pw_2proj.xml Tutorial PAW1 beautified 2020-12-13 20:33:54 +01:00
C_paw_pw_6proj.xml Tutorial PAW1 beautified 2020-12-13 20:33:54 +01:00
Cl.GGA-PBE-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Cu_LDA_abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Eu_GGA_20e_8p_xc0.pawps init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Eu_GGA_27e_10p.pawps init abinit 8.1.2 2016-07-02 07:56:36 +02:00
F.noRSO.rc1.4.pawps init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Fe-paw-abinit.xml init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Ga-low_r.psp8 Add pseudos for other tests 2017-06-07 17:04:54 +02:00
H-LDA-uspp.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
H-q1 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
H.LDA-PW-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
H.psp8 Fix problems for tests v7#68 and 69. Also start to modify the Fock operator initialization 2017-09-13 07:58:18 +02:00
H4.GGA_X_PBE+GGA_C_PBE-paw.xml Use a better H potential for test v7#69 2017-09-14 15:37:20 +02:00
He-GGA.psp8 Test Helium solid instead of Silicon diamond 2020-12-07 17:25:32 +01:00
I.GGA-PBE-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Li.LDA-PW-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Mg-sp-gw.psp8 Define new test v8#55 2018-05-01 07:37:55 +02:00
Mn-sp-r_LDA_1012_dojov0.4.psp8 preparation of an automatic test for DFPT in non-collinear; MnO AFM with GS, ddk and atom+E-field perturbations, put in t70.in 2017-12-22 15:31:41 +01:00
Na.noRSO.9e.pawps init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Ni-psval-icmod3.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Ni.GGA-PBE-paw.bloechl.xml corrections for the test farm 2020-04-06 16:18:43 +02:00
Ni.GGA-PBE-paw.rrkj.xml corrections for the test farm 2020-04-06 16:18:43 +02:00
O-GGA-PBE-rpaw-1.41.abinit files added for new nuc.md examples 2018-06-06 11:54:07 -03:00
O-GGA.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
O-r_LDA_1012_dojov0.4.psp8 preparation of an automatic test for DFPT in non-collinear; MnO AFM with GS, ddk and atom+E-field perturbations, put in t70.in 2017-12-22 15:31:41 +01:00
O.GGA-PBE-rpaw-1.45.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
O.atompaw.wvl init abinit 8.1.2 2016-07-02 07:56:36 +02:00
O.psp8 Define new test v8#55 2018-05-01 07:37:55 +02:00
O_GGA-rc12_xc0.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Pt-sp_r.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Si-GGA.psp8 init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Si-LDA.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Si.GGA-PBE-rpaw-1.55.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Si.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit init abinit 8.1.2 2016-07-02 07:56:36 +02:00
Si_GGA_noNLCC.psp8 Add the GGA pseudo file 2021-07-07 16:40:05 +02:00
Si_KJ_mod.xml More corrected pseudopotential 2020-03-21 11:40:04 +01:00
Si_paw_pw_12el.corewf.xml Tutorial positron beautified 2020-12-19 15:26:18 +01:00
Si_paw_pw_12el.xml Tutorial positron beautified 2020-12-19 15:26:18 +01:00
Si_r.psp8 Test for HF with SOC 2017-05-21 15:04:28 +02:00
Sn-GGA-PBE-rpaw-2.70.abinit files added for new nuc.md examples 2018-06-06 11:54:07 -03:00
al_ps.abinit.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
as_ps.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
au.hpc.paw Add a missing file in Psps_for_tests 2017-10-27 18:43:02 +02:00
ba_ps.abinit.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
c.pbe.fhi init abinit 8.1.2 2016-07-02 07:56:36 +02:00
cu_ps.736.lda init abinit 8.1.2 2016-07-02 07:56:36 +02:00
dummy_atom init abinit 8.1.2 2016-07-02 07:56:36 +02:00
in_ps.abinit.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
li.PBE.atompaw.paw init abinit 8.1.2 2016-07-02 07:56:36 +02:00
o.hpc.paw Add a new test suite (for future use; not now): HPC 2017-08-10 18:16:43 +02:00
o_ps.736.lda init abinit 8.1.2 2016-07-02 07:56:36 +02:00
o_ps.736.pbe init abinit 8.1.2 2016-07-02 07:56:36 +02:00
si_ps.736.lda init abinit 8.1.2 2016-07-02 07:56:36 +02:00
si_ps.736.pbe init abinit 8.1.2 2016-07-02 07:56:36 +02:00
ti.hpc.paw Add a new test suite (for future use; not now): HPC 2017-08-10 18:16:43 +02:00
u.hpc.paw Add a new test suite (for future use; not now): HPC 2017-08-10 18:16:43 +02:00