# Si in diamond structure; 2 special points # Test the conversion of k , and spin. # Note that the correctness of the k point conversion is presently (v3.0) # seen only in the log file. ndtset 6 kpt1 1 1 1 1 2 2 kptnrm1 4 nkpt1 2 wtk1 1 3 prtden1 1 iscf2 -2 getden2 1 nkpt2 3 kpt2 0.02 0.04 0.08 0.0 0.0 0.5 -0.5 -0.5 0.0 iscf3 -2 getden3 1 getwfk3 2 nkpt3 17 kpt3 0.02 0.04 0.08 0.02 0.08 0.04 0.04 0.02 0.08 0.04 0.08 0.02 -0.02 -0.04 -0.08 -0.04 -0.08 -0.02 -0.02 -0.08 -0.04 0.02 -0.06 -0.02 -0.02 -0.06 0.02 -0.04 -0.06 -0.08 0.04 0.06 0.08 0.08 0.06 0.04 0.02 -0.06 0.98 0.0 0.0 -0.5 0.0 0.5 0.0 0.5 0.5 0.0 0.5 0.0 0.5 !Make spin-polarized calculation, starting from spin-unpolarized nsppol4 2 spinmagntarget 0.0d0 kpt4 1 1 1 1 2 2 kptnrm4 4 nkpt4 2 wtk4 1 3 getwfk4 1 prtden4 1 !Make spin-unpolarized calculation, starting from spin-polarized kpt5 1 1 1 1 2 2 kptnrm5 4 nkpt5 2 wtk5 1 3 getwfk5 4 !Make spinor wfs, starting from scalar wfs kpt6 1 1 1 1 2 2 kptnrm6 4 nkpt6 2 wtk6 1 3 getwfk6 1 nspinor6 2 nband6 8 acell 3*10.26311 ecut 5.8 kptopt 0 natom 2 nband 4 nbdbuf 0 nstep 10 ntypat 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 so_psp 0 tolwfr 1.0d-14 typat 1 1 xred 3*0.00d0 3*0.25d0 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t76.in, t77.in #%% [files] #%% files_to_test = #%% t76.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Silicon, diamond structure. #%% Test the ability to read an input wavefunction and to generate #%% from it any other wavefunction, changing different parameters. #%% One of the _DEN file is also used as starting point of #%% the cut3D tests. #%%