mirror of https://github.com/abinit/abinit.git
61 lines
1.6 KiB
Plaintext
61 lines
1.6 KiB
Plaintext
# Oxygen molecule, treated like a metal, with nsppol=1 and GGA
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# The pseudopotential includes a core charge,
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# inducing non-linear XC core correction
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# Test the forces (move one atom to get finite-difference estimation)
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ndtset 3
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getwfk -1
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xcart1 0.0 0.0 1.0395 0.0 0.0 -1.040
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xcart2 0.0 0.0 1.040 0.0 0.0 -1.040
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xcart3 0.0 0.0 1.0405 0.0 0.0 -1.040
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acell 7 7 9
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diemac 1.0d0
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diemix 0.333333333333d0
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ecut 14
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ixc 11
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kpt 3*0.0
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natom 2
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nband 8
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kptopt 0
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nkpt 1
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nstep 30
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nsym 4
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ntypat 1
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occopt 4
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tsmear 0.04 # to ensure good portability of the test
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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-1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1
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toldff 1.d-8
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typat 1 1
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wtk 1
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znucl 8.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t40.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% O2 (non-spin-polarized, non-linear XC core correction, GGA)
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#%% Computation of forces in the GGA, and comparison with a finite
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#%% difference of energy.
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#%% The direct computation of force (dataset 2) gives 0.627251486 Ha/Bohr
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#%% A simple finite-difference estimation (dataset 1 and 3) gives
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#%% 0.627251265 Ha/Bohr. The agreement can be improved if a better
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#%% finite-difference estimation is used.
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#%%<END TEST_INFO>
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