# Linear and nonlinear response calculation for AlAs # Perturbations: electric fields & atomic displacements # (M. Veithen, 21.4.2005) # adapted for single data set mode by JWZ, 05.05.2011 #Definition of lattice parameters #******************************** acell 3*10.53 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of atomic positions and types #************************************* natom 2 ntypat 2 znucl 13 33 typat 1 2 xred 0 0 0 0.25 0.25 0.25 ixc 3 #Parameters of the SCF cycles #**************************** nstep 100 #Plane wave basis and k-point grid #********************************* ecut 2.8 ecutsm 0.5 dilatmx 1.05 ngkpt 6 6 6 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 #ndtset 5 jdtset 1 2 3 4 5 #DATASET1 : scf calculation: GS WF in the BZ #******************************************** # prtden 1 # kptopt 1 # toldfe 1.0d-12 #DATASET2 : non scf calculation: GS WF in the whole BZ #***************************************************** # irdden 1 # kptopt 2 # iscf -2 # irdwfk 1 # tolwfr 1.0d-22 # nband 4 #DATASET3 : ddk on the MP grid of k-points #***************************************** # irdwfk 1 # rfdir 1 1 1 # rfelfd 2 # tolwfr 1.0d-22 # nband 4 # kptopt 2 #DATASET4 : ddE on the MP grid of k-points #***************************************** prtden 1 irdwfk 1 irdddk 1 rfdir 1 1 1 rfphon 1 rfatpol 1 2 tolvrs 1.0d-12 rfelfd 3 nband 4 kptopt 2 prepanl 1 #DATASET5 : 3DTE calculation #********** ***************** # getden5 1 # get1den5 4 # getwfk5 2 # get1wf5 4 # nband5 4 # kptopt5 2 #optdriver5 5 # d3e_pert1_elfd5 1 # d3e_pert1_phon5 1 # d3e_pert1_atpol5 1 2 # d3e_pert1_dir5 1 1 1 # d3e_pert2_elfd5 1 # d3e_pert2_dir5 1 1 1 # d3e_pert3_elfd5 1 # d3e_pert3_dir5 1 1 1 nbdbuf 0 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = tnlo_7.in, tnlo_8.in, tnlo_9.in, tnlo_10.in, tnlo_11.in #%% [files] #%% files_to_test = #%% tnlo_10.out, tolnlines= 9, tolabs= 8.0e-07, tolrel= 6.0e-05 #%% psp_files = 13al.pspnc, 33as.pspnc #%% [shell] #%% post_commands = #%% ww_mv tnlo_10i_WFK tnlo_11i_WFK; #%% ww_mv tnlo_10o_1WF1 tnlo_11i_1WF1; #%% ww_mv tnlo_10o_1WF4 tnlo_11i_1WF4; #%% ww_mv tnlo_10o_1WF10 tnlo_11i_1WF10; #%% ww_mv tnlo_10o_1WF11 tnlo_11i_1WF11; #%% ww_mv tnlo_10o_1WF12 tnlo_11i_1WF12; #%% ww_mv tnlo_10i_DEN tnlo_11i_DEN; #%% ww_mv tnlo_10o_DEN1 tnlo_11i_DEN1; #%% ww_mv tnlo_10o_DEN4 tnlo_11i_DEN4; #%% ww_mv tnlo_10o_DEN10 tnlo_11i_DEN10; #%% ww_mv tnlo_10o_DEN11 tnlo_11i_DEN11; #%% ww_mv tnlo_10o_DEN12 tnlo_11i_DEN12; #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Veithen #%% keywords = NC, DFPT #%% description = #%% Linear and nonlinear response calculation for AlAs #%% Perturbations: electric fields & atomic displacements #%% adapted for single data set mode by JWZ, 05.05.2011 #%%