Ir-X2C not convergent
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phasefieldymyu
Mar 20, 2014, 1:25:25 AM3/20/14
to dirac-users
Dear experts,
I fail to get convergent Ir with x2c. Ir^9+ close shell are
tried with dyall.v2z.
TOO MANY SCF ITERATIONS!
ITERATIONS NUMBER=50 EQUAL MXXTRP=50
Change relscf atom occupation, or the basis set !
but I cannot see anything wrong with the atom occupation and
dyall.v2z.
Attached is output, thank you very much!
Best regards
Yanmei YU
------------------------------
Dr. Yanmei YU
The Laboratory of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Science
No.8 Nansan Street,Zhongguancun, Haidianqu
Beijing 100190, China
Tel: +86-10-82648059 (o)
Fax: +86-10-62553698
Chinese Academy of Science
No.8 Nansan Street,Zhongguancun, Haidianqu
Beijing 100190, China
Tel: +86-10-82648059 (o)
Fax: +86-10-62553698
Email: ym...@aphy.iphy.ac.cn
2014-03-20
phasefieldymyu
Ilias Miroslav
Mar 20, 2014, 2:52:00 AM3/20/14
to dirac...@googlegroups.com
Hi,
try this keyword to fix the AMFI-SCF convergence:
http://diracprogram.org/doc/master/manual/amfi.html#amfich
Miro
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Sent: Thursday, March 20, 2014 6:25 AM
To: dirac-users
Subject: Ir-X2C not convergent
Email: ym...@aphy.iphy.ac.cn<mailto:ym...@aphy.iphy.ac.cn>
2014-03-20
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phasefieldymyu
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try this keyword to fix the AMFI-SCF convergence:
http://diracprogram.org/doc/master/manual/amfi.html#amfich
Miro
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Sent: Thursday, March 20, 2014 6:25 AM
To: dirac-users
Subject: Ir-X2C not convergent
2014-03-20
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phasefieldymyu
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phasefieldymyu
Mar 20, 2014, 3:29:26 AM3/20/14
to dirac-users
Dear experts,
The calculation go to convergence when I add
**HAMILTONIAN
.X2C
*AMFI
.AMFICH
+1
But , I am not sure that is a X2C
calculation because some X2C interface information is missing in this new
output. In the last calculation (not convergent), we read
*********************************************************************
*** Entering the Exact-Two-Component (X2C) interface in DIRAC ***
*** ***
*** library version: 1.2 (August 2013) ***
*** ***
*** authors: - Stefan Knecht ***
*** - Trond Saue ***
*** contributors: - Hans Joergen Aagaard Jensen ***
*** - Michal Repisky ***
*** - Miroslav Ilias ***
*** features: - X2C ***
*** - X2C-atomic/fragment (X2C-LU) ***
*** - X2C-spinfree ***
*** - X2C-molecular-mean-field (X2Cmmf) ***
*** ***
*** Universities of ***
*** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe ***
*** ***
*** contact: stefan...@phys.chem.ethz.ch ***
*********************************************************************
*** chosen path in X2C module: molecular X2C (with spin-orbit contributions)
However, there is no such information printing out in
this new calculation. Maybe I turn to another code, not X2C. Attached is the new
calculation. Could you please help to check if it is right? Thank you very
much!
2014-03-20
phasefieldymyu
发件人： Ilias Miroslav
发送时间： 2014-03-20 14:52:02
抄送：
主题： RE: Ir-X2C not convergent
Hi,
try this keyword to fix the AMFI-SCF convergence:
Miro
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From: dirac...@googlegroups.com [dirac...@googlegroups.com] on behalf of phasefieldymyu [phasefi...@gmail.com]
Sent: Thursday, March 20, 2014 6:25 AM
To: dirac-users
Subject: Ir-X2C not convergent
Email: ym...@aphy.iphy.ac.cn<mailto:ym...@aphy.iphy.ac.cn>
2014-03-20
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phasefieldymyu
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Stefan Knecht
Mar 20, 2014, 3:42:48 AM3/20/14
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dear Yanmei,
the new calculation is fine (although you might consider to use .AMFICH +9 which corresponds to the charge you put on Ir for the SCF).
the header is printed there as well...
with best regards,
stefan
the new calculation is fine (although you might consider to use .AMFICH +9 which corresponds to the charge you put on Ir for the SCF).
the header is printed there as well...
with best regards,
stefan
-- ETH Zuerich Stefan Knecht Laboratory of Physical Chemistry - The Reiher Group - Vladimir-Prelog-Weg 2 HCIG 230 CH-8093 Zuerich Switzerland phone: +41 44 633 46 46 fax: +41 44 633 15 94 email: stefan...@phys.chem.ethz.ch web: http://www.theochem.uni-duesseldorf.de/users/stefan/index.htm http://www.reiher.ethz.ch/people/knechste
phasefieldymyu
Mar 20, 2014, 3:47:28 AM3/20/14
to dirac-users
sorry very much, I just find it,
maybe, I need a cup of coffee. Thany you all very much!
2014-03-20
phasefieldymyu
发件人： Stefan Knecht
发送时间： 2014-03-20 15:42:53
抄送：
主题： Re: Ir-X2C not convergent
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