############################################################################### #Test strain perturbation in paw. AlAs crystal, finite difference and response #function 2DTE wrt strain are compared. ############################################################################## ndtset 3 jdtset 1 2 3 #tolsym 1.0e-8 chkprim 0 chkdilatmx 0 #wfoptalg 4 # larger symstem 14 #use_gpu_cuda 0 # Set 1 : Initial self-consistent run iscf1 7 kptopt1 1 #tolvrs1 6d-18 #1.0d-11 #need excellent convergence of GS quantities for RF runs toldfe1 1d-12 #1.0d-11 #need excellent convergence of GS quantities for RF runs prtposcar1 1 prtcif1 1 prtgeo1 1 ######################################## # getcell2 1 # getxred2 1 # getcell3 1 # getxred3 1 ########################################## # Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and # Born effective charges in dataset 3 getwfk2 1 getden2 1 iscf2 -3 #this option is needed for ddk kptopt2 2 #use time-reversal symmetry only for k points nqpt2 1 #one wave vector will be specified qpt2 0 0 0 #need to specify gamma point rfelfd2 2 #set for ddk wf's only rfdir2 1 1 1 #full set of directions needed tolwfr2 1.0d-18 #2.0d-14 #only wf convergence can be monitored here yinggaixiao sange shuliangji nstep2 40 # Set 3 : response-function calculations for all needed perturbations getddk3 2 getwfk3 1 iscf3 7 kptopt3 2 #use time-reversal symmetry only for k points nqpt3 1 qpt3 0 0 0 rfphon3 1 #do atomic displacement perturbation rfatpol3 1 3 #do for all atoms @@@ 改 rfstrs3 3 #do strain perturbation rfdir3 1 1 1 #the full set of directions is needed # tolvrs3 6.0d-18 #need reasonable convergence of 1st-order quantities xiao liangge shuliang ji toldfe3 1.0e-12 nstep3 40 #Gives the number of bands, explicitely (do not take the default) dilatmx 1.1 # nband 10 # For an insulator (if described corrpp_dirpath "./" pawecutdg 40 #pawxcdev 0 ecut 20 ##@ 改 ecutsm 0.5 # ngfft 36 36 216 ##@@@ nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.0 # This choice of origin for the k point grid #Definition of the k-point grid kptopt 1 ngkpt 5 5 3 ##@ 改 #Definition of the self-consistency procedure diemac 8.0 # Model dielectric preconditioner iscf 7 # Use conjugate-gradient SCF cycle nstep 40 # Maxiumum number of SCF iterations ntime 300 optforces1 1 #occopt 7 #tsmear 0.2 eV # acell 3*1.0 Angstrom ################################## structure ##### natom 3 ntypat 2 typat 1 1 2 znucl 34 42 xred 0.66666666666667E+00 0.33333333333333E+00 0.41286112506311E+00 0.66666666666667E+00 0.33333333333333E+00 -0.41286112506311E+00 0.33333333333333E+00 0.66666666666667E+00 0.50000000000000E+00 acell 1.0 1.0 1.0 Angstrom rprim 0.27718755350109E+01 -0.16003430862987E+01 0.00000000000000E+00 0.00000000000000E+00 0.32006861725974E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.18410000000000E+02 ################################## potential ######## #pp_dirpath "/home/gswylq/soft_10/nc-sr_pbe_standard_psp8/pbe_s_sr" # pseudos "Sn.psp8, Te.psp8" # pp_dirpath "/home/gswylq/soft_10/nc-sr-04_pw_standard_psp8_buyong" #pseudos "Sn.psp8, Te.psp8" pp_dirpath "/home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA" pseudos "Se.GGA_PBE-JTH.xml,Mo.GGA_PBE-JTH.xml" pawxcdev 0