mirror of https://github.com/abinit/abinit.git
107 lines
1.7 KiB
Plaintext
107 lines
1.7 KiB
Plaintext
# He atom : comparison between the native XC functionals from abinit and the LibXC
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ndtset 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 Perdew-Zunger C
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ixc3 2
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ixc4 -1009
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#LDA with Wigner C
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ixc5 4
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ixc6 -1002
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#LDA with Hedin-Ludqvist C
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ixc7 5
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ixc8 -1004
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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*5
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diemac 1.0d0
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diemix 0.5d0
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ecut 200
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kptopt 0
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kpt 3*0.25
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natom 1
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nband 1
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nkpt 1
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nline 2
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nstep 2
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nsym 8
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ntypat 1
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prtvol 10
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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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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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tnons 24*0
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tolwfr 1.0d-14
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typat 1
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wtk 1 znucl 2
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xred 3*0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "02he.bare"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars =
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#%% [files]
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#%% files_to_test =
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#%% t01.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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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 Helium 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 non-spin-polarized case :
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#%% 5 LDAs (Teter93, Perdew-Zunger, Wigner, Hedin-Ludqvist, 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).
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#%%<END TEST_INFO>
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