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[abinit-forum] natfix, iatfix


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  • From: Julie Smart <smart.julie@rocketmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] natfix, iatfix
  • Date: Fri, 9 Jan 2009 22:02:57 -0800 (PST)
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Hi all,

Working on bulk GaAs optimization, I have imposed natfix and iatfix inorder to fix "Ga" position. But after the optimization I have the output xred like:

0.3333333333333  0.6666666666667  1.0658143578E-15
0.6666666666667  0.3333333333333  0.500000000000
0.3333333333333  0.6666666666667  0.374956338791
0.6666666666667  0.3333333333333  0.874956338791

Why do I have the slight displace in the first atom z parameter (following exactly tnlo-1.in) ? Also, please let me know how we can set "strfact" in the optimization in order to get  to the level of  zero stress in optimization?

Thanks in advance,
Julie




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