<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">Dear Laurence </DIV>
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<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">I have calculated run_lapw -ef 1.0 wien2K_06. And now I want to minize the positions in wien2k_08 because it have CLMINTER. I am having trouble with run lapw0.</DIV>
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<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">Luiz Cláudio<BR><BR></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Mensagem original ----<BR>De: Laurence Marks <L-marks@northwestern.edu><BR>Para: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR>Enviadas: Terça-feira, 24 de Junho de 2008 9:19:02<BR>Assunto: Re: [Wien] problems with version of wien2k_08<BR><BR>If a job is taking 3 months to converge, almost certainly you are<BR>running the minimization with too high an accuracy. As suggested in<BR>the FAQ on minimization you should reduce the accuracy for<BR>minimization and only increase it later for the final calculation(s).<BR>For instance I typically use an RKMAX value such that RKMAX/min(RMT)<BR>is 2.5-3 for minimization and 1/4 or less the number of k-points. For<BR>instance, with 47 inequivalent atoms I would probably only use 1<BR>k-point and mpi.<BR><BR>I would suggest that you run a single run, and check that it converges<BR>OK. You will
probably want to run lstart again and x dstart -super<BR>(with -up/-dn if needed) to ensure that you have the relevant files<BR>setup for a minimization.<BR><BR>On Tue, Jun 24, 2008 at 7:11 AM, Luiz Cláudio Carvalho<BR><<A href="mailto:lccfisica@yahoo.com.br" ymailto="mailto:lccfisica@yahoo.com.br">lccfisica@yahoo.com.br</A>> wrote:<BR>> Dear all,<BR>><BR>> I am having problems with the version wien2k_08. I run my job with 47<BR>> inequivalents atoms in unit cell. This job first run in version wien2k_06,<BR>> but this version no have the program CLMINTER that I need for minimization<BR>> positions. When I submit my job for to continue in new version I am having<BR>> problems with version format in case.clmsum and I see that struct change the<BR>> format.<BR>><BR>> This job spended tree months for to converge in energy. What can I do? To<BR>> run again in wien2k_08?<BR>><BR>> thanks?<BR>><BR>>
L.Cláudio<BR>> ________________________________<BR>> Novos endereços, o Yahoo! que você conhece. Crie um email novo com a sua<BR>> cara @ymail.com ou @rocketmail.com.<BR>> _______________________________________________<BR>> Wien mailing list<BR>> <A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR>><BR>><BR><BR><BR><BR>-- <BR>Laurence Marks<BR>Department of Materials Science and Engineering<BR>MSE Rm 2036 Cook Hall<BR>2220 N Campus Drive<BR>Northwestern University<BR>Evanston, IL 60208, USA<BR>Tel: (847) 491-3996 Fax: (847) 491-7820<BR>email: L-marks at northwestern dot edu<BR>Web: www.numis.northwestern.edu<BR>Commission on Electron Diffraction of
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