# Crystalline silicon # Multiple datasets testing TB09+GW, the cd_use_tangrid and other related variables # This test goes also with test v6/t15 (mrgscr) and v6/t16 ndtset 10 #DATASET 1 : SCF calculation of the density tolvrs1 1.0d-16 nstep1 15 prtkden1 1 nband1 5 #DATASET 2 : Generation of the KSS file tolwfr2 1.0d-16 iscf2 -2 nstep2 12 prtkden2 1 nband2 18 nbdbuf2 4 nbandkss2 16 kssform2 3 getden2 1 getwfk2 1 istwfk2 *1 #DATASET 3 : Screening calculation (one-shot GW with GN PPM) optdriver3 3 istwfk3 *1 getwfk3 2 inclvkb3 2 ppmodel3 1 ecuteps3 1.0 nband3 16 #DATASET 4 : Sigma calculation (one-shot GW with GN PPM) optdriver4 4 getwfk4 2 getscr4 3 istwfk4 *1 ppmodel4 1 ecutsigx4 4.0 nband4 14 symsigma4 1 inclvkb4 2 nkptgw4 1 kptgw4 0.0 0.0 0.0 bdgw4 4 5 #DATASET 5 : Screening calculation iter 1 (QPSCGW with Contour Deformation and tangrid) optdriver5 3 gwcalctyp5 29 istwfk5 *1 getwfk5 2 inclvkb5 2 ecuteps5 1.0 nband5 12 spmeth5 1 nomegasf5 250 cd_use_tangrid5 1 cd_max_freq5 100 eV cd_halfway_freq5 25 eV nfreqre5 13 nfreqim5 4 #DATASET 6 : Sigma calculation iter 1 (QPSCGW with Contour Deformation and tangrid) optdriver6 4 gwcalctyp6 29 istwfk6 *1 getwfk6 2 getscr6 5 symsigma6 0 inclvkb6 2 ecutsigx6 4.0 nband6 16 nkptgw6 3 kptgw6 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 bdgw6 1 14 1 14 1 14 #DATASET 7 : Screening calculation iter 2 (QPSCGW with Contour Deformation and tangrid) optdriver7 3 gwcalctyp7 29 istwfk7 *1 getwfk7 2 getqps7 6 inclvkb7 2 ecuteps7 1.0 nband7 12 spmeth7 1 nomegasf7 250 cd_use_tangrid7 1 cd_max_freq7 100 eV cd_halfway_freq7 25 eV nfreqre7 13 nfreqim7 4 #DATASET 8 : Sigma calculation iter 2 (QPSCGW with Contour Deformation and tangrid) optdriver8 4 gwcalctyp8 29 istwfk8 *1 getwfk8 2 getqps8 6 getscr8 5 symsigma8 0 inclvkb8 2 ecutsigx8 4.0 nband8 16 nkptgw8 3 kptgw8 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 bdgw8 1 14 1 14 1 14 #DATASET 9 : Screening calculation iter 1 (QPSCGW with Contour Deformation and tangrid) subset 1 7 optdriver9 3 gwcalctyp9 29 istwfk9 *1 getwfk9 2 inclvkb9 2 ecuteps9 1.0 nband9 12 spmeth9 1 nomegasf9 250 cd_use_tangrid9 1 cd_max_freq9 100 eV cd_halfway_freq9 25 eV cd_subset_freq9 1 7 nfreqre9 13 nfreqim9 4 #DATASET 10 : Screening calculation iter 1 (QPSCGW with Contour Deformation and tangrid) subset 8 13 optdriver10 3 gwcalctyp10 29 istwfk10 *1 getwfk10 2 inclvkb10 2 ecuteps10 1.0 nband10 12 spmeth10 1 nomegasf10 250 cd_use_tangrid10 1 cd_max_freq10 100 eV cd_halfway_freq10 25 eV cd_subset_freq10 8 13 nfreqre10 13 nfreqim10 0 # COMMON TO ALL DATASETS ixc -208012 usekden 1 ecut 6 ecutsm 0.5 occopt 1 enunit 1 kptopt 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 diemac 12.0 #Structure acell 3*10.2625546 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 znucl 14 # Definition of the atoms natom 2 typat 1 1 xred -1/8 -1/8 -1/8 1/8 1/8 1/8 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = t14.in, t15.in, t16.in #%% [files] #%% files_to_test = #%% t14.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -medium #%% psp_files = 14si.bj_noNLCC.psp #%% [shell] #%% ww_cp t14o_DS2_KSS t16i_KSS #%% [paral_info] #%% max_nprocs = 3 #%% [extra_info] #%% authors = D. Waroquiers, M. Stankovski #%% keywords = GW #%% description = #%% Silicon: #%% Calculation of GW corrections (one-shot with PPM and QPSCGW) starting from one metaGGA functional #%% (Tran and Blaha 2009). Test of the variables cd_use_tangrid, cd_max_freq, cd_halfway_freq and #%% cd_subset_freq. Datasets 9 and 10 prepares two screening files to be merged in test 15. #%% (the pseudopotential used has been made with the becke-johnson exchange-correlation and without #%% non linear core corrections) #%%