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[abinit-forum] tolerant criteria in rf calculations


Chronological Thread 
  • From: St Druid <tq02ksu@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] tolerant criteria in rf calculations
  • Date: Thu, 4 Jun 2009 22:50:25 +0800
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---------- Forwarded message ----------
From: St Druid <tq02ksu@gmail.com>
Date: Thu, Jun 4, 2009 at 10:40 PM
Subject: tolerant criteria in rf calculations
To: forum@abinit.org


Dear abinit users:

I perform el-phon calculations using abinit 5.73 with GGA FHI pseudos.

I am sure that the structure is reasonable, and fully relaxed using
tight criteria tolvrs 1.0d-18.
but when i am performing el-phon calculation, the gs calculation with
tight criteria tolwfr 1.0d-16( even low to 1.0d-22) can not converge.

I am wondering that what's wrong with the calculation. and why is the
gs criteria tolwfr 1.0d-16 in el-phon, but tolvrs 1.0d-18 is phonon
calculation.

Regards.

Thanks in advance.



--
B.W. Dong
State Key Laboratory of Superhard Materials,
Jilin University, Changchun, China. 130012

tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]



--
B.W. Dong
State Key Laboratory of Superhard Materials,
Jilin University, Changchun, China. 130012

tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]

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