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xirainbow

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专业: 光谱学

[交流] 【原创】Open .out in Xcrysden

以下内容来自我的博客：http://blog.sina.com.cn/nkasir

Xcrysden can not open all crystal structure generated by pw.x, although it claims to be able to display the structure from pw.x input and output files, including initial, optimized, latest and all intermediate states. Apparently, there is a bug.

After almost half a day effort, I finally found the key point. When I try the structure optimization, I add "0 0 1" at the end of each atom position in order to constrain select atom or select component fixed during structure optimization. It is this "0 0 1" that gets in the way of been opened by xcryden.

Step1: delete all the "0 0 1" character and etc.

Step2: inspect all the position and forces. They must be orginazed as the following format.

CELL_PARAMETERS (alat)
1.098978395 0.015002329 0.000000000
0.098065212 6.539053488 0.000000000
0.000000000 0.000000000 4.537420345

ATOMIC_POSITIONS (angstrom)
C       0.000000000 0.000000000 0.000000000
C       0.022030139 1.468984278 0.000000000
C       1.275361847  -0.618569320 0.000000000
C       1.304175006 2.097031747 0.000000000
C       1.339131285 3.670919934 0.000000000
C       0.131719442 4.189030800 0.000000000

   Forces acting on atoms (Ry/au):

   atom 1 type  1 force =    0.05754538 -0.10755945 0.00000000
   atom 2 type  1 force =    0.06974399 0.04733885 0.00000000
   atom 3 type  1 force = -0.05915595 0.07242571 0.00000000
   atom 4 type  1 force = -0.06974941 -0.04993539 0.00000000
   atom 5 type  1 force = -0.05965341 0.09971706 0.00000000
   atom 6 type  1 force =    0.06126940 -0.06198678 0.00000000

Remember "forces" corresponds to its above coordinates, not below ones.

There must not be any blank line between

CELL_PARAMETERS (alat)
1.098978395 0.015002329 0.000000000

ATOMIC_POSITIONS (angstrom)
C       0.000000000 0.000000000 0.000000000

   atom 1 type  1 force =    0.05754538 -0.10755945 0.00000000
   atom 2 type  1 force =    0.06974399 0.04733885 0.00000000
and etc.
I was puzzled by the blank line for almost two hours

[ Last edited by xirainbow on 2009-7-24 at 09:00 ]

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