mirror of https://github.com/abinit/abinit.git
107 lines
2.2 KiB
Plaintext
107 lines
2.2 KiB
Plaintext
# Si in diamond structure
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acell 3*10.22
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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ntypat 1
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typat 2*1
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xred 0.125 0.125 0.125
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0.875 0.875 0.875
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znucl 14.0
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ecut 3
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enunit 2
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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occopt 1
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nstep 3
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ndtset 21
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udtset 3 7
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ixc?1 2
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ixc?2 -001009
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ixc?3 11
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ixc?4 -101130
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ixc?5 7
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ixc?6 -001012
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ixc?7 -001013
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intxc 0
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kptopt1? 1
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tolvrs1? 1.0d-10
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kptopt2? 2
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iscf2? -3
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nqpt2? 1
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qpt2? 0.0 0.0 0.0
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rfelfd2? 2
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rfdir2? 1 0 0
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tolwfr2? 1.0d-22
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getwfk21 11
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getwfk22 11
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getwfk23 13
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getwfk24 13
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getwfk25 15
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getwfk26 15
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getwfk27 15
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kptopt3? 2
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nqpt3? 1
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qpt3? 0.0 0.0 0.0
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rfphon3? 1
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rfdir3? 1 0 0
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tolvrs3? 1.0d-10
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getwfk31 11
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getwfk32 11
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getwfk33 13
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getwfk34 13
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getwfk35 15
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getwfk36 15
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getwfk37 15
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getddk31 21
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getddk32 21
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getddk33 23
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getddk34 23
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getddk35 25
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getddk36 25
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getddk37 25
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rfatpol 1 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14-Si.nlcc.fhi"
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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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#%% t81.abo, tolnlines = 5, tolabs = 1.1e-3, tolrel = 1.0e-4, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = G.-M. Rignanese
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#%% keywords = NC, DFPT
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#%% description =
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#%% Silicon
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#%% Test the equivalence between the internal and LibXC implementations
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#%% of various XC functionals for the response functions
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#%% (thus, the XC kernel is also tested).
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#%% The test includes 3 different functionals:
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#%% 1) Perdew-Zunger: ixc=2 and ixc=-001009
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#%% 2) PBE: ixc=11 and ixc=-101130
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#%% 3) Perdew-Wang92: ixc=7, ixc=-001012, and ixc=-001013
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#%% The results for PBE and Perdew-Wang92 (ixc=-001013) are not equivalent
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#%% unless some constants are changed in 56_xc/xcpbe.F90 by uncommenting
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#%% some lines indicated by GMR.
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#%% Note that the underlying FFT grid does not have the symmetry of the
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#%% lattice.
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#%%<END TEST_INFO>
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