[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-11 Thread Michael Fischer
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

[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-11 Thread Ghosh SUDDHASATTWA
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

[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-11 Thread Stefaan Cottenier
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

[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-11 Thread Peter Blaha
-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

[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-11 Thread Ghosh SUDDHASATTWA
-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

[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-11 Thread Ghosh SUDDHASATTWA
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

[Wien] [Wien2k User Group] Volume optimization of Zirconium

2010-01-09 Thread Michael Fischer
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