# Linear and nonlinear response calculation for Silicon diatomic molecule,spinpolarized (well, not really ...) # nsppol=2; for the moment this input file only works with occopt 1 (and in this case only with nband 4) # Exp bond=4.244 bohr; freq=511 cm^-1 (?) # Binggeli reports that large box (18 on side) needed to get physical answers. # Perturbations: electric fields & atomic displacements nsym 1 ixc 7 nsppol 2 spinmagntarget 0.0d0 #Definition of lattice parameters #******************************** acell 10 6 6 xcart -2.122 0 0 2.122 0 0 ntime 100 nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 2 2 2 kptopt 2 #Definition of atomic positions and types #************************************* natom 2 ntypat 1 typat 2*1 znucl 14.0 occopt 1 # occ 32*1 #not needed when occopt 1 nband 4 #in case occopt 1 nband is simple scalar; if I put nband 8 the DS5 crashes #Parameters of the SCF cycles #**************************** nstep 16 #Plane wave basis #********************************* ecut 7.0 diemac 1.0d0 diemix 1/3 ecutsm 0.5 dilatmx 1.05 ndtset 5 jdtset 1 2 3 4 5 #DATASET1 : scf calculation: GS WF in the BZ #******************************************** prtden1 1 kptopt1 1 toldfe1 1.0d-12 #DATASET2 : non scf calculation: GS WF in the whole BZ #***************************************************** getden2 1 kptopt2 2 iscf2 -2 getwfk2 1 tolwfr2 1.0d-22 #DATASET3 : ddk on the MP grid of k-points #***************************************** getwfk3 2 rfelfd3 2 tolwfr3 1.0d-22 kptopt3 2 #DATASET4 : ddE on the MP grid of k-points #***************************************** prtden4 1 getwfk4 2 getddk4 3 rfphon4 1 tolvrs4 1.0d-22 rfelfd4 3 kptopt4 2 prepanl4 1 #DATASET5 : 3DTE calculation #*************************** getden5 1 get1den5 4 getwfk5 2 get1wf5 4 kptopt5 2 optdriver5 5 d3e_pert1_elfd5 1 d3e_pert1_phon5 1 d3e_pert2_elfd5 1 d3e_pert3_elfd5 1 nbdbuf 0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t63.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = F. Da Pieve #%% keywords = NC, DFPT, NONLINEAR #%% description = #%% Si diatomic molecule #%% Test of linear and non-linear response in the non-spin-polarized case. #%% Only four bands are allowed, both spin-up and spin-down, so that #%% the molecule is non spin polarized. #%% However nsppol=2 for testing purposes. #%% Over 1200 WARNINGS. #%% This test must give the same results of the test 64 #%% non-linear response with nsppol=1 does not support MPI with nprocs > 1 #%% topics = nonlinear, DFPT #%%