[Wien] Compile WIEN2K_10 on Ubuntu10.04 (AMD64) by INTEL fortran 11.1.072

eus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100625/3fdec0eb/attachment.htm>

[Wien] (no subject)

Dear Kurt, Thanks for the mail. I ask this again due to two reasons 1. Usually the case.in1 generated by default is more than sufficient to get a good value of total energy. Why does it not work with Fe? 2. Can we know a priori that the default case.in1 would not work for a certain element or an

[Wien] Internal Coordinates minimization for Monoclinic

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[Wien] (no subject)

You asked this question before: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-April/012829.html (questions 1 and 2) With kind regards Kurt Citeren "Ghosh SUDDHASATTWA" : > Dear Kurt, > We do have to add a local orbital in case of Fe_225. But, do you know in > which cases do we have to

[Wien] (no subject)

Dear Kurt, We do have to add a local orbital in case of Fe_225. But, do you know in which cases do we have to add local orbitals. There is not much change in the total energy even when we do not add the LO. It is added to remove any warnings in the scf files. But, in what cases and when do we hav

[Wien] (no subject)

Dear Wang, I would like to share my experience on Fe_225 with the mailing list. I had also raised similar queries in the past and was subsequently resolved by Stefaan and Kurt. First, you should run the command Run_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p Or Run_lapw -cc 0.0001 -ec 0.0001 -in1e