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