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暴风雪8788铜虫 (初入文坛)
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【求助】abinit计算材料弹性模量
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Sample TextSample TextSample Text 求助各位大侠，那位会abinit计算材料的弹性模量，请指教一下啊，万分感谢！！ |
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csfn(金币+5,VIP+0):thanks for your help
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例子文件里面有， 文件名是：telast_1.in，telast_2.in，telast_3.in…… 下面有telast_2.in的内容： #AlAs in hypothetical wurzite (hexagonal) structure #Response function calculation for: # * rigid-atom elastic tensor # * rigid-atom piezoelectric tensor # * interatomic force constants at gamma # * Born effective charges 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 only 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 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 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01 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 13 33 natom 4 typat 1 1 2 2 #Starting approximation for atomic positions in REDUCED coordinates #based on ideal tetrahedral bond angles # xred COPY RELAXED RESULT FROM PREVIOUS CALCULATION # Here is a set of default values, for automatic testing : suppress it and fill the previous line xred 1/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7608588373E-01 2/3 1/3 8.7608588373E-01 #Gives the number of bands, explicitely (do not take the default) nband 8 # 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 6.0 # 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 4 4 4 # 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 9.0 # Model dielectric preconditioner iscf 5 # Use conjugate-gradient SCF cycle nstep 40 # Maxiumum number of SCF iterations |
2楼2009-01-16 12:40:39
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3楼2009-01-19 14:23:15
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