mirror of https://github.com/abinit/abinit.git
94 lines
1.4 KiB
Plaintext
94 lines
1.4 KiB
Plaintext
# Bi atom : comparison between the native XC functionals from abinit and the LibXC
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ndtset 18
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jdtset 1 2 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
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#LDA Teter 93
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ixc1 1
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ixc2 -20
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#LDA with PW92 C
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ixc9 7
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ixc10 -1012
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#GGA PBE
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ixc11 11
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ixc12 -101130
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#GGA RPBE
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ixc13 15
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ixc14 -117130
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#GGA HTCH93
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ixc15 16
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ixc16 -161
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#GGA HCTH120
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ixc17 17
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ixc18 -162
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#GGA HCTH147
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ixc19 26
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ixc20 -163
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#GGA HCTH407
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ixc21 27
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ixc22 -164
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#GGA WC
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ixc23 23
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ixc24 -118130
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#Common data
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acell 3*14
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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 2
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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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#%% t02.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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#%% Compare the results using the native XC library and the
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#%% corresponding ones of LibXC, in the spin-polarized case :
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#%% 2 LDAs (Teter93, PW92)
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#%% 7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen)
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#%% Results are excellent (better than 10 microHa), except for Wu Cohen (must be a bug somewhere).
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#%%<END TEST_INFO>
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