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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
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
- [abinit-forum] natfix, iatfix, Julie Smart, 01/10/2009
- Re: [abinit-forum] natfix, iatfix, matthieu verstraete, 01/10/2009
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