I get more and more confused what you actually want to do.
Do you want to optimize the c/a ratio or calculate the equation of state from a
volume optimization?
If I understand the output you supplied correctly, you tried to obtain the bulk
modulus from the optimization of the c/a ratio, which
Subject: [Wien] [Wien2k User Group] Volume optimization of Zirconium
I get more and more confused what you actually want to do.
Do you want to optimize the c/a ratio or calculate the equation of state
from a volume optimization?
If I understand the output you supplied correctly, you tried to obtain
Subject: Re: [Wien] [Wien2k User Group] Volume optimization of Zirconium
Hello,
I can only guess on this problem, but I am quite sure that changes of
the c/a ratio from -25% to +25% are much too large, since this probably
leads to an overlap of the RMT spheres.
Try a set of calculations
-Original Message-
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael
Fischer
Sent: Monday, January 11, 2010 1:57 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] [Wien2k User Group] Volume
-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Monday, January 11, 2010 1:18 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k User Group] Volume optimization of Zirconium
If this is the entire content of your case.outputeos:
Vol energy de(Birch
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, January 11, 2010 3:45 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k User Group] Volume optimization of Zirconium
optimizing c
Hello,
I can only guess on this problem, but I am quite sure that changes of
the c/a ratio from -25% to +25% are much too large, since this probably
leads to an overlap of the RMT spheres.
Try a set of calculations for smaller changes of the c/a ratio, e.g.
from -5% to +5%, and make sure
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