mirror of https://github.com/abinit/abinit.git
68 lines
1.2 KiB
Plaintext
68 lines
1.2 KiB
Plaintext
# Bi atom : reference test (very quick) for all LibXC functionals. nstep=1, nline=1.
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# Not accurate, only portability check.
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ndtset 3
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jdtset 2 3 4
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# mGGAs : different mGGA exchanges + PW92 correlation
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ixc1 -12202
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ixc2 -12203
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ixc3 -12204
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ixc4 -12205
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# mGGAs : Becke 88 exchange + mGGA correlation
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ixc5 -106232
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usekden 1
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#Common data
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acell 3*10
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diemac 2.0d0
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diemix 0.5d0
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ecut 10
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nband 4 4
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kptopt 0
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nkpt 1
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nstep 1
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nline 1
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occopt 2
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occ 1 1 1 1 1 0 0 0
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tolwfr 1.0d-14
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xred 3*0
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ntypat 1
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natom 1
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typat 1
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znucl 83
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nspinor 1
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nsppol 2
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nspden 2
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spinat 1 0 0
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#Avoid to print densities and wavefunctions
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prtden 0
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prtwf 0
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prteig 0
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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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#%% t12.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% psp_files = PseudosHGH_pwteter/83bi.5.hgh
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Isolated Bismuth atom
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#%% Test energy mGGA functionals from libXC
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#%% Spin-polarized case.
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#%% This is to check the portability for different platform.
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#%% Extremely quick (nstep=1, nline=1).
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#%%<END TEST_INFO>
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