# Linear and nonlinear response calculation for AlAs # Perturbations: atomic displacements # (M. Veithen, 21.4.2005) #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 #**************************** iscf 5 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 #******************************************** 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 nband2 4 #DATASET3 : ddk on the MP grid of k-points #***************************************** getwfk3 2 rfdir3 1 1 1 rfelfd3 2 tolwfr3 1.0d-22 nband3 4 kptopt3 2 #DATASET4 : ddE on the MP grid of k-points #***************************************** prtden4 1 getwfk4 2 getddk4 3 rfdir4 1 1 1 rfphon4 1 rfatpol4 1 2 tolvrs4 1.0d-12 rfelfd4 3 nband4 4 kptopt4 2 prepanl4 1 #DATASET5 : 3DTE calculation #*************************** getden5 1 get1den5 4 getwfk5 2 get1wf5 4 nband5 4 kptopt5 2 optdriver5 5 # rf1elfd5 1 rf1phon5 1 rf1atpol5 1 2 rf1dir5 1 1 1 # rf2elfd5 1 rf2phon5 1 rf2atpol5 1 2 rf2dir5 1 1 1 # rf3elfd5 1 rf3phon5 1 rf3atpol5 1 2 rf3dir5 1 1 1 nbdbuf 0