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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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6楼2009-11-23 14:45:08
y1ding
铁杆木虫 (著名写手)
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2楼2009-11-22 23:37:45
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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