# Ice VIII, LDA with low ecut and k point sampling # only one perturbation, file from DKlug. # Small ecut, and very small number of steps ndtset 2 #Dataset 1 : SCF kptopt1 1 tolwfr1 1.0d-22 nstep1 10 #Dataset 2 : RF at q=0 0 0 (this is always needed for IFCs) getwfk2 1 kptopt2 3 nqpt2 1 qpt2 0.0d0 0.0d0 0.0d0 rfatpol2 9 9 rfdir2 1 0 0 rfphon2 1 toldfe2 1.0d-10 nstep2 6 # data common to all sets ngkpt 1 1 1 nshiftk 1 shiftk 0.0 0.0 0.0 acell 3*8.0 ecut 19.0 diemac 5.0 natom 12 ntypat 2 nband 16 occopt 1 znucl 1 8 typat 1 1 1 1 1 1 1 1 2 2 2 2 rprim -.5 .5 .72462 .5 -.5 .72462 .5 .5 -.72462 xred 0.61537 0.19604 0.41933 0.27671 0.19604 0.08067 0.38463 0.80396 0.58067 0.72329 0.80396 0.91933 0.80396 0.38463 0.08067 0.80396 0.72329 0.41933 0.19604 0.61537 0.91933 0.19604 0.27671 0.58067 0.35639 0.10639 0.25000 0.64361 0.89361 0.75000 0.89361 0.64361 0.25000 0.10639 0.35639 0.75000 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/01h.pspgth, PseudosTM_pwteter/8o.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t81.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Klug #%% keywords = NC, DFPT #%% description = #%% Ice VIII (H2O centered tetragonal), with only the Gamma point, and a #%% low ecut, and small number of steps. Test GS and RF (only one perturbation). #%% This is to check that local and non-local (so, varying number #%% of projectors) psps can be merged LDA #%%