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zxling木虫 (小有名气)
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【求助】计算时出现“”段错误“是什么原因？
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在用GW计算diamond时，在终端出现“段错误”是什么原因？ 输入文件如下： # Crystalline diamond # Calculation of the GW correction to the direct band gap in Gamma # Dataset 1: ground state calculation # Dataset 2: calculation of the kss file # Dataset 3: calculation of the screening (epsilon^-1 matrix for W) # Dataset 4: calculation of the Self-Energy matrix elements (GW corrections) ndtset 4 kptopt 1 ngkpt 4 4 4 # Dataset1: usual self-consistent ground-state calculation # Definition of the k-point grid nkpt1 10 nshiftk1 4 shiftk1 0.5 0.5 0.5 # This grid is the most economical 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 prtden1 1 # Print out density # Dataset2: calculation of kss file # Definition of k-points nkpt2 19 # A set of 19 k-points containing Gamma nshiftk2 4 shiftk2 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk2 19*1 # Option needed for Gamma iscf2 -2 # Non self-consistent calculation getden2 -1 # Read previous density file nband2 9 nbandkss2 100 # Number of bands to store in KSS file # Dataset3: Calculation of the screening (epsilon^-1 matrix) optdriver3 3 # Screening calculation getkss3 -1 # Obtain KSS file from previous dataset nband3 25 # Bands to be used in the screening calculation ecutwfn3 3.6 # Planewaves to be used to represent the wavefunctions ecuteps3 6.0 # Dimension of the screening matrix ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening # Dataset4: Calculation of the Self-Energy matrix elements (GW corrections) optdriver4 4 # Self-Energy calculation getkss4 -2 # Obtain KSS file from dataset 1 getscr4 -1 # Obtain SCR file from previous dataset nband4 100 # Bands to be used in the Self-Energy calculation ecutwfn4 5.0 # Planewaves to be used to represent the wavefunctions ecutsigx4 6.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by npweps) nkptgw4 1 # number of k-point where to calculate the GW correction kptgw4 # k-points 0.000 0.000 0.000 # (Gamma) bdgw4 4 5 # calculate GW corrections for bands from 4 to 5 # Definition of the unit cell: fcc acell 3*6.722 # This is equivalent to 6.722 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 # There is only one type of atom znucl 6 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. # Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree # Use only symmorphic operations symmorphi 0 # Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. tolwfr 1.0d-10 # This line added when defaults were changed (v5.3) to keep the previous, old behaviour iscf 5 当将晶格常数改变到7.3以上时，则在终端不会出现“段错误”，奇怪了，请问高手这个是什么原因？ |
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2楼2010-03-25 07:45:23
zxling
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3楼2010-03-30 09:05:58
