mirror of https://github.com/abinit/abinit.git
87 lines
1.6 KiB
Plaintext
87 lines
1.6 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 17
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jdtset 1 2 3 4 5 6 7 8 9
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10 11 12 13 14 15 16 18
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# (S)LDAs X + different correlations
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#ixc1 -1003 ! Not portable from libxc v6 to v7 (LDA_C_RPA modified)
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ixc2 -1012
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ixc3 -1024
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# GGAs : different exchanges + LYP correlation
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ixc4 -139131
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ixc5 -140131
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ixc6 -141131
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ixc7 -142131
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ixc8 -144131
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ixc9 -145131
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ixc10 -149131
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ixc11 -183131
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ixc12 -184131
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# GGAs : Becke 88 exchange + different correlations
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ixc13 -106143
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ixc14 -106147
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ixc15 -106148
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ixc16 -106186
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# GGAs : combined XC functionals
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#ixc17 -146 # disabled : was giving NaN on ibm6
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ixc18 -170
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/83bi.5.hgh"
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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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#%% t18.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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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 functionals from libXC that were untested before ABINIT v6.12 (libxc 1.0.0.1 was used).
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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). Less than 5 secs to test 18 functionals ...
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#%%<END TEST_INFO>
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