# Inspired from v9[141] # AlP solid ndtset 2 jdtset 6 7 #npband 4 wfoptalg 111 cprj_in_memory 0 nline 8 tolwfr_diago 1e-15 nbdbuf 4 oracle_min_occ 0.001 #chebfi_oracle1 0 # #chebfi_oracle2 1 #cprj_in_memory3 1 #chebfi_oracle3 1 # #chebfi_oracle4 2 #oracle_factor4 0.05 #cprj_in_memory5 1 #chebfi_oracle5 2 #oracle_factor5 0.05 chebfi_oracle6 2 oracle_factor6 0.05 nbdbuf6 -101 cprj_in_memory7 1 chebfi_oracle7 2 oracle_factor7 0.05 nbdbuf7 -101 # unconverged ecut 5 pawecutdg 10 nstep 15 # bands and spinors nband 8 tolvrs 1.0D-20 kptopt 3 # severely unconverged ngkpt 3*2 nshiftk 1 shiftk 3*0 #istwfk *1 optforces 1 optstress 1 prtwf 0 prteig 0 prtden 0 # change cell parameter to increase the stress tensor #acell 3*10.3008969711 acell 3*10 rprim 0.000000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.000000000000000 natom 2 ntypat 2 typat 1 2 znucl 15 13 # change atomic positions in order to have non-zero forces (so we can test them) xred 0.240000000000000 0.255000000000000 0.249000000000000 0.000000000000000 0.000000000000000 0.000000000000000 #xred 0.250000000000000 0.250000000000000 0.250000000000000 # 0.000000000000000 0.000000000000000 0.000000000000000 pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/" pseudos="P.xml, Al.xml" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = HAVE_DFTI #%% [files] #%% files_to_test = #%% t08.abo, tolnlines= 0, tolabs= 0, tolrel= 0, fld_options = -ridiculous #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = L. Baguet #%% keywords = PAW,CPRJ #%% description = Test oracle and nbdbuf=-101 in chebfi. cprj_in_memory=0 or 1. PAW,istwfk=1. #%%