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jiewei

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小才

[求助] 初学PWscf求问cannot start from pw.x data file using Gamma-point tricks

&inputph
  tr2_ph=1.0d-12,
  prefix='DG.scf',
  epsil=.false.,
  trans=.true.,
  lraman=.true.,
  amass(1)= 12.011,
  amass(2)= 14.007,
  amass(3)= 1.008,
  outdir='./',
  fildyn='DG_IR.dynG',
  fildrho='DG_IR.drho',
/
0.000  0.000  0.000

上一步自洽已经成功完成,
out文件的错误是:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     cannot start from pw.x data file using Gamma-point tricks
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

初学者,有很多不懂的地方,还请大家海涵啊。
现在我应该如何办呢?

感谢啊
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我想做个科学家,可我又喜欢写诗;我想做一个诗人,可我却读的理工科..
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jiewei

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引用回帖:
2楼: Originally posted by KalaShayminS at 2013-05-31 09:49:44
pw.x的计算时,K点不能只用Gamma点。

也就是说在进行scf计算的时候,k点就多选几个吗? 感谢解惑
我想做个科学家,可我又喜欢写诗;我想做一个诗人,可我却读的理工科..
3楼2013-05-31 09:58:29
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KalaShayminS

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【答案】应助回帖

★ ★
感谢参与,应助指数 +1
franch: 金币+2, 谢谢回帖交流,, 2013-06-03 22:18:36
pw.x的计算时,K点不能只用Gamma点。
2楼2013-05-31 09:49:44
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4楼2013-05-31 10:06:07
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KalaShayminS

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【答案】应助回帖

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franch: 金币+2, 谢谢回帖交流,, 2013-06-03 22:18:47
引用回帖:
3楼: Originally posted by jiewei at 2013-05-31 09:58:29
也就是说在进行scf计算的时候,k点就多选几个吗? 感谢解惑...

K点的数量是需要收敛测试的,必须取得足够多才行。
5楼2013-05-31 15:16:16
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