Most likely nobody can answer this question, because nobody understands your
question.
At least I did not understand what you are really doing.
Did you runx optimize with option 7 ?
Did you modify optimize.job or just run it unmodified ?
Did you put min_lapw instead or run_lapw ?
Did you
Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, June 28, 2010 11:02 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic
Most likely nobody can
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, June 28, 2010 12:40 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic
You
] On Behalf Of Peter Blaha
Sent: Monday, June 28, 2010 11:02 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic
Most likely nobody can answer this question, because nobody understands
your
question.
At least I did not understand what you
Blaha
Sent: Monday, June 28, 2010 12:40 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic
You are comparing apples and bananas.
With min_lapw you optimize internal atomic positions, at given (fixed)
lattice
parameters. So you can
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