# Crystalline aluminum : # create the screening file #Parameter for the screening calculation optdriver 3 gwcalctyp 2 nband 30 ecuteps 4.0 ecutwfn 4.0 nfreqim 4 nfreqre 10 freqremax 1. #Definition of occupation numbers occopt 3 tsmear 0.05 #Definition of the unit cell acell 3*7.652 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 1 znucl 13 #Definition of the atoms natom 1 typat 1 xred 0.0 0.0 0.0 #Definition of the planewave basis set ecut 8.0 #Definition of the k-point grid ngkpt 4 4 4 nshiftk 1 shiftk 0. 0. 0. istwfk *1 #Definition of the SCF procedure nstep 50 toldfe 1.0d-8 prtvol 5 enunit 1 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = tgw2_1.in, tgw2_2.in, tgw2_3.in, tgw2_4.in #%% [files] #%% files_to_test = #%% tgw2_2.out, tolnlines= 28, tolabs= 1.10e-02, tolrel= 4.0e-01 #%% psp_files = 13al.981214.fhi #%% [shell] #%% post_commands = #%% ww_cp tgw2_2o_SCR tgw2_3i_SCR; #%% ww_cp tgw2_2o_SCR tgw2_4i_SCR #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = GW #%% description = #%% Crystalline aluminum: #%% create the screening file #%%