Re: [SIESTA-L] How to have Licence

2010-06-12 Por tôpico akbar jahangiri
Dear Jose A.Torres Thank you very much. Best regards Akbar On Sun, Jun 13, 2010 at 12:31 AM, Jose A. Torres wrote: > > Dear Akbar: > > The fact that you got a SIESTA account means that > you got a license, since no accounts are conceded > unless you obtain a license (but for eventual mistakes

Re: [SIESTA-L] Birch–Murnaghan equation of stat e

2010-06-12 Por tôpico Beckman, Scott P [M S E]
There is a GPL utility that is packaged with quantum espresso called evp that I use for fitting the B-M equation of state. -- Scott On Jun 12, 2010 3:46 PM, Руслан Жачук wrote: Dear Siesta users, does anybody has an utility to share which takes Ei(ai) as i

[SIESTA-L] Birch–Murnaghan equation of state

2010-06-12 Por tôpico Руслан Жачук
Dear Siesta users, does anybody has an utility to share which takes Ei(ai) as input and performs fitting to Murnaghan equation of state E(V) and reports E0, a0, B0? Regards Ruslan

Re: [SIESTA-L] DropBox

2010-06-12 Por tôpico Jose A. Torres
Dear Mehmet Topsakal: Thank you for this information, but yes you are right it is a little bit off the Mailing List purposes and topic. In any case, I hope you manage to get your extra quota increased, all the best luck for that. Yours Jose A. On 6/11/2010 10:37 PM, Mehmet Topsakal wrote: Hi

Re: [SIESTA-L] How to have Licence

2010-06-12 Por tôpico Jose A. Torres
Dear Akbar: The fact that you got a SIESTA account means that you got a license, since no accounts are conceded unless you obtain a license (but for eventual mistakes in the process) Yours Jose A. Torres On Sat, Jun 12, 2010 at 11:13 AM, akbar jahangiri wrote: Dear Jose A. Torres Thank

Re: [SIESTA-L] Request for an Example

2010-06-12 Por tôpico Julian Niño
Dear Marcos: After Speaking with they and Know exactly what theirs want, I write a summary for all, with examples commented Good Day. JN Em 12 de junho de 2010 11:02, Marcos Veríssimo Alves < marcos.verissimo.al...@gmail.com> escreveu: > Why not share the knowledge with the whole list? > > > O

Re: [SIESTA-L] Request for an Example

2010-06-12 Por tôpico Marcos Veríssimo Alves
Why not share the knowledge with the whole list? On Sat, Jun 12, 2010 at 12:11 AM, Julian Niño wrote: > please, write me: > > *oso.a.2...@gmail.com > > In English, > Portuguese > or Spanish > * > > 2010/6/11 Kemal Bagci > > Dear all, >> >> Have you ever done structural relaxation under Electric

[SIESTA-L] functional for external fied

2010-06-12 Por tôpico Julian Niño
Hello everybody My question is: What could be the better functional (GGA, LDA) for work with external electric field ? I like work with LDA, my reasons in this paper: http://www.physics.fudan.edu.cn/tps/people/jgche/paper/PRB67-25411.pdf (all can read this paper because are in public site) Th

Re: [SIESTA-L] How to have Licence

2010-06-12 Por tôpico akbar jahangiri
Dear Jose A. Torres Thank you very much for your complete answer. Still I have a question (I hope that is fine ). I had registered long back on Siesta site, and as I remember I have accepted the terms which SIESTA developers wanted to be accepted by users, now I already have Siesta's account. My

答复: Re:Re: [SIESTA-L] binding energy of SiC dimer

2010-06-12 Por tôpico Jacky
- 原始邮件 - 发件人: apost...@uni-osnabrueck.de 发送时间: 2010年4月26日 6:33 收件人: siesta-l@uam.es 主题: Re:Re: [SIESTA-L] binding energy of SiC dimer > Dear Andrei, > >> However, the essence of my previous message: >> you do not calculate any SINGLE atom, >> you always keep TWO atoms in the unit cell, >