[Wien] Which computer operating system?
*Dear all Wien2K users,* We are going to purchase the latest version of Wien2K and a computer with the following characteristics: Intel Core i7-2600 3.40 GHz (6-core)+ 20Gb(Ram) May you please guide us in the following questions? 1- Is it a well-assembled computer system that we are going to buy? 2- Which kind (and version) of operating system<http://en.wikipedia.org/wiki/Operating_system> is suitable for these model computers and the current version of Wien2K? Our purpose is to make some calculation for nano-tubes, superscells, and 2D systems, and may we try to make *parallel k-point* use too! Thank you so much in advance for clear explanations! Best Regards, Ahmad -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/d8a6bc60/attachment.htm>
[Wien] A question regarding GGA+U method
Sir, Thank you very much for your quick response and suggestion. with best regards, On Fri, Oct 14, 2011 at 12:48 PM, wrote: > There are several versions (at least six) of the LDA/GGA+U method > and one of them is SIC, which is also called fully localized limit (FLL) > or atomic limit in the literature. > > The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a > LDA/GGA+U method. This is the method of Perdew and Zunger > [PRB 23, 5048 (1981)], where all electrons (and not only d-electrons) have > their self-interaction error corrected. > > This paper gives a very good summary of the different versions of > LDA/GGA+U: > http://prb.aps.org/abstract/PRB/v79/i3/e035103 > > > > On Fri, 14 Oct 2011, shamik chakrabarti wrote: > > > Dear wien2k users, > > > >If we use exchange correlation potential GGA > and > > modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, > Anisimov > > et al) then what we are using: > > > > *GGA+U or self interaction corrected GGA?...or they are actually > different > > terminology of the same thing?* > > > > I am asking this question because in a paper (PRB, vol. 74, > 174431(2006)), > > the authors told that they have used GGA+U once and then SIC-GGAso > > whether they are different?..if they are different then what is the > > difference?...can you please suggest some reference... > > > > Any response will be very helpful for us. Thanks in advance. > > > > with best regards, > > -- > > Shamik Chakrabarti > > Senior Research Fellow > > Dept. of Physics & Meteorology > > Material Processing & Solid State Ionics Lab > > IIT Kharagpur > > Kharagpur 721302 > > INDIA > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/fa683826/attachment.htm>
[Wien] Problem with SuperCell
--- Mensagem Original Assunto: manda isso para os caras do wien De: "Tiago Mumbach" Data:Sex, Outubro 14, 2011 10:31 am Para:vandao at urisan.tche.br -- Problem with SuperCell Hello, I am using Wien2k to try calculate a super cell of 16 atoms. But I have some problems, no error is shown, but the calculation does not run. see bellow! > lapw2 -c -up(09:04:25) > lapw1 -c -dn(09:02:48) 94.3u 2.8s 1:37.26 99.9% 0+0k 0+168632io 0pf+0w > lapw1 -c -up (09:01:11) 94.1u 2.6s 1:36.80 99.9% 0+0k 0+170968io 0pf+0w > lapw0 (09:00:30) 39.4u 0.8s 0:40.28 100.0% 0+0k 0+36712io 0pf+0w cycle 1 (Thu Oct 13 09:00:30 BRT 2011) (40/99 to go) start (Thu Oct 13 09:00:30 BRT 2011) with lapw0 (40/99 to go) using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT on Fisica-Host-Wien2K with PID 9421 Calculating fecocluster in /home/vandao/WIEN2k/vandao/fecocluster The calculation is stopped at this stage. what can be happening? some dependency? my structure? or something else? sorry for my english! regards Antonio Vanderlei! -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/f2cf7d33/attachment.htm>
[Wien] A question regarding GGA+U method
Dear wien2k users, If we use exchange correlation potential GGA and modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, Anisimov et al) then what we are using: *GGA+U or self interaction corrected GGA?...or they are actually different terminology of the same thing?* I am asking this question because in a paper (PRB, vol. 74, 174431(2006)), the authors told that they have used GGA+U once and then SIC-GGAso whether they are different?..if they are different then what is the difference?...can you please suggest some reference... Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/7c29425c/attachment.htm>
[Wien] input_files
Dear Wien2k users, What kind of input files can I use instead of a file.cif in order to create the file.struct? I've also another question about cases of different occupancies of the same crystallographic site by different kind of atoms. I read in the mailing list that one way to overcome this problem is to create supercell, are there other solutions? for example is it possible to build up a cluster of atoms and give it as input file.xyz? Thank you very much in advance. Best regards Valentina Capogrosso
[Wien] A question regarding GGA+U method
There are several versions (at least six) of the LDA/GGA+U method and one of them is SIC, which is also called fully localized limit (FLL) or atomic limit in the literature. The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a LDA/GGA+U method. This is the method of Perdew and Zunger [PRB 23, 5048 (1981)], where all electrons (and not only d-electrons) have their self-interaction error corrected. This paper gives a very good summary of the different versions of LDA/GGA+U: http://prb.aps.org/abstract/PRB/v79/i3/e035103 On Fri, 14 Oct 2011, shamik chakrabarti wrote: > Dear wien2k users, > >If we use exchange correlation potential GGA and > modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, Anisimov > et al) then what we are using: > > *GGA+U or self interaction corrected GGA?...or they are actually different > terminology of the same thing?* > > I am asking this question because in a paper (PRB, vol. 74, 174431(2006)), > the authors told that they have used GGA+U once and then SIC-GGAso > whether they are different?..if they are different then what is the > difference?...can you please suggest some reference... > > Any response will be very helpful for us. Thanks in advance. > > with best regards, > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA >
