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对与金红石结构的TiO2，如何得到它的rprim参数？有没有固定的公式？帮助里的例子多是单元素物质，怎么换了TiO2结构之后，老是返回势函数出错的信息。哪位高手帮帮忙，多谢了。 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is ../../../Psps_for_tests/8o.pspnc read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is ../../../Psps_for_tests/22ti.pspnc read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2 iofn2 : deduce mpsang = 3, n1xccc =2501. invars1m : enter jdtset= 1 metric : ERROR - Current rprimd gives negative (R1xR2).R3 . Rprimd = 0.000000E+00 4.594000E+00 0.000000E+00 4.594000E+00 0.000000E+00 0.000000E+00 2.959000E+00 -2.959000E+00 2.959000E+00 Action : if the cell size and shape are fixed (optcell==0), exchange two of the input rprim vectors; if you are optimizing the cell size and shape (optcell/=0), maybe the move was too large, and you might try to decrease strprecon. leave_new : decision taken to exit ... |
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y1ding
铁杆木虫 (著名写手)
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2楼2009-11-22 23:37:45
3楼2009-11-22 23:58:49
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我要用GW方法计算TiO2的能隙，第一步就卡壳了，哪位把TiO2结构优化的输入文件粘一下，不胜感激。我是个新手，明天就要跟老板聊这个，非常紧张，敬请高手指点下。 老是如下错误的信息: invars1m : enter jdtset= 0 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2_1-axis symplanes : the symmetry operation no. 4 is a secondary n plane symaxes : the symmetry operation no. 5 is a 2-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2_1-axis symplanes : the symmetry operation no. 8 is a secondary n plane symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a tertiary 2-axis symspgr : the symmetry operation no. 11 is a -4 axis symaxes : the symmetry operation no. 12 is a 4_2-axis symplanes : the symmetry operation no. 13 is a mirror plane symaxes : the symmetry operation no. 14 is a tertiary 2-axis symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 4_2-axis symspgr : spgroup= 136 P4_2/m n m (=D4h^14) getkgrid : length of smallest supercell vector (bohr)= 1.118400E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 18 and mkmem = 18, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 18 and mkqmem = 18, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 18 and mk1mem = 18, ground state wf handled in core. Symmetries : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.) getkgrid : length of smallest supercell vector (bohr)= 1.118400E+01 Simple Lattice Grid symkpt : found identity, with number 1 inread : ERROR - Attempted to read ndig= 5 integer digits, from string(1:ndig)= NSTEP, to initialize an integer variable inarray : An error occurred reading data for keyword " ISTWFK", looking for 18 array elements. |
4楼2009-11-23 02:21:18
y1ding
铁杆木虫 (著名写手)
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小木虫(金币+0.5):给个红包，谢谢回帖交流
zxzj05(金币+1,VIP+0):讨论奖励！ 11-25 10:34
小木虫(金币+0.5):给个红包，谢谢回帖交流
zxzj05(金币+1,VIP+0):讨论奖励！ 11-25 10:34
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inread : ERROR - Attempted to read ndig= 5 integer digits, from string(1:ndig)= NSTEP, to initialize an integer variable inarray : An error occurred reading data for keyword " ISTWFK", looking for 18 array elements. 提示说的很明显了ISTWFK你设置错了 |
5楼2009-11-23 12:06:26
6楼2009-11-23 14:45:08
7楼2009-11-23 15:46:12
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ndtset 3 # Definition of parameters for the calculation of the KSS file nbandkss1 -1 # Number of bands in KSS file (-1 means the maximum possible) nband1 9 # Number of (occ and empty) bands to be computed #istwfk1 10*1 # Calculation of the screening (epsilon^-1 matrix) optdriver2 3 # Screening calculation getkss2 -1 # Obtain KSS file from previous dataset nband2 17 # Bands to be used in the screening calculation ecutwfn2 2.1 # Cut-off energy of the planewave set to represent the wavefunctions ecuteps2 3.6 # Cut-off energy of the planewave set to represent the dielectric matrix ppmfrq2 16.7 eV # Imaginary frequency where to calculate the screening awtr2 1 # Note : the default awtr 1 is better # Calculation of the Self-Energy matrix elements (GW corrections) optdriver3 4 # Self-Energy calculation getkss3 -2 # Obtain KSS file from dataset 1 getscr3 -1 # Obtain SCR file from previous dataset nband3 30 # Bands to be used in the Self-Energy calculation ecutwfn3 5.0 # Planewaves to be used to represent the wavefunctions ecutsigx3 6.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by npweps) nkptgw3 1 # number of k-point where to calculate the GW correction kptgw3 # k-points -0.125 0.000 0.000 bdgw3 4 5 # calculate GW corrections for bands from 4 to 5 # Data common to the three different datasets # Definition of the unit cell: fcc acell 8.681 8.681 5.592 # This is equivalent to 10.217 10.217 10.217 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.5 # Definition of the atom types ntypat 2 # There is only one type of atom znucl 8 22 # 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 6 # There are two atoms typat 1 1 1 1 2 2 # They both are of type 1, that is, Silicon. xred # Reduced coordinate of atoms 0.3047997387897260 0.3047997387897260 0.0000000000000000 -0.3047997387897260 -0.3047997387897260 0.0000000000000000 0.1952002612102740 0.8047997387897259 0.5000000000000000 0.8047997387897259 0.1952002612102740 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 # Definition of the k-point grid nkpt 50 ngkpt 4 4 4 nshiftk 4 shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 istwfk 19*1 # This is mandatory in all the GW steps. # Use only symmorphic operations symmorphi 0 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree # Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy 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. # This line added when defaults were changed (v5.3) to keep the previous, old behaviour iscf 5 tgw1_1.in lines 48-92/92 (END) 哪位帮我看一下,谢谢 |
8楼2009-11-23 21:33:15
y1ding
铁杆木虫 (著名写手)
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★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
zxzj05(金币+2,VIP+0):讨论奖励！ 11-25 10:35
小木虫(金币+0.5):给个红包，谢谢回帖交流
zxzj05(金币+2,VIP+0):讨论奖励！ 11-25 10:35
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istwfk 19*1 # This is mandatory in all the GW steps. inread : ERROR - Attempted to read ndig= 5 integer digits, from string(1:ndig)= NSTEP, to initialize an integer variable inarray : An error occurred reading data for keyword " ISTWFK", looking for 18 array elements. 看提示说的，应该是改成18 istwfk 18*1 # This is mandatory in all the GW steps. |
9楼2009-11-23 22:35:28
10楼2009-11-23 22:52:33
