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[求助]
如何計(jì)算clamped-ion 和free_stress 狀態(tài)下的介電常數(shù)
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這是本人的.in文件，請(qǐng)問(wèn)告訴要如何修改才能計(jì)算上面所說(shuō)的介電常數(shù) ndtset 3 #set 1 : Initial self-consistent run iscf1 5 kptopt1 1 tolvrs1 1.0d-18 #need excellent convergence of GS quantities for RF runs # Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and # Born effective charges in dataset 3 getwfk2 -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 rfdir2 1 1 1 #full set of directions needed tolwfr2 1.0d-20 #only wf convergence can be monitored here # Set 3 : response-function calculations for all needed perturbations getddk3 -1 getwfk3 -2 iscf3 5 kptopt3 2 #use time-reversal symmetry only for k points nqpt3 1 qpt3 0 0 0 rfphon3 1 #do atomic displacement perturbation rfatpol3 1 4 #do for all atoms rfstrs3 3 #do strain perturbation rfelfd3 3 efield3 0.0001 0.0001 0.0001 rfdir3 1 1 1 #the full set of directions is needed tolvrs3 1.0d-10 #need reasonable convergence of 1st-order quantities #Common input data # acell COPY RELAXED RESULT FROM PREVIOUS CALCULATION # Here is a default value, for automatic testing : suppress it and fill the previous line acell 6.0591285222E+00 6.0591285222E+00 9.7876758521E+00 rprim sqrt(0.75) 0.5 0.0 #hexagonal primitive vectors must be -sqrt(0.75) 0.5 0.0 #specified with high accuracy to be 0.0 0.0 1.0 #sure that the symmetry is recognized #and preserved in the optimization #process #Definition of the atom types and atoms ntypat 2 znucl 8 30 natom 4 typat 1 1 2 2 #Starting approximation for atomic positions in REDUCED coordinates xred 3.3333333333E-01 6.6666666667E-01 3.8063479051E-01 -3.3333333333E-01 -6.6666666667E-01 8.8063479051E-01 3.3333333333E-01 6.6666666667E-01 1.9652094936E-03 -3.3333333333E-01 -6.6666666667E-01 5.0196520949E-01 #Gives the number of bands, explicitely (do not take the default) nband 20 # For an insulator (if described correctly as an # insulator by DFT), conduction bands should not # be included in response-function calculations #Definition of the plane wave basis set ecut 50 # Maximum kinetic energy cutoff (Hartree) ecutsm 0.5 # Smoothing energy needed for lattice paramete # optimization. This will be retained for # consistency throughout. #Definition of the k-point grid kptopt 1 # Use symmetry and treat only inequivalent points ngkpt 8 8 8 # 4x4x4 Monkhorst-Pack grid nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid # preserves the hexagonal symmetry of the grid, # which would be broken by the default choice. #Definition of the self-consistency procedure diemac 3.0 # Model dielectric preconditioner iscf 5 # Use conjugate-gradient SCF cycle nstep 100 # Maxiumum number of SCF iterations # enforce calculation of forces at each SCF step optforces 1 |
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