[Wien] struct file of Fe

Hi shamik, Your structure file is wrong because no of symmetry operation is zero. You have to do init_lapw properly. If not works,?i will send you the structure file. swati --- On Wed, 21/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: struct file of Fe To: "swati chaud

[Wien] Fe and Ni volume optimization

gt;>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc

[Wien] Fe and Ni volume optimization

il.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> -Inline Attachment Follows- >> >> ___ >> Wien mailing list >

[Wien] Fe and Ni volume optimization

__ >>>>>>> Wien mailing list >>>>>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>>>>> zeus.theochem.tuwien.ac.at> >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> >>>>>>> >>>>>>> ___ >>>>>>> Wien mailing list >>>>>>> Wien at >>>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>>>> at zeus.theochem.tuwien.ac.at> >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> >>>>>>> >>>>>> >>>>>> -Inline Attachment Follows- >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at >>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>>> at zeus.theochem.tuwien.ac.at> >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.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 >>> >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.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/20100420/d2912f91/attachment.htm>

[Wien] Fe and Ni volume optimization

t; >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at >>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>> >>>> -Inline Attachment Follows- >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>> at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.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/20100420/9154f81d/attachment.htm>

[Wien] parallel under sge environment

Dear Dr. Marks, I am also currently struggling in configuring Wien2k in k-point or mpi parallel. I am not able to figure out the way to generate the machines file. I would like to make it k-point parallel but am unable to do so for quite some time. Could you please send the utility to us as well.

[Wien] Fe and Ni volume optimization

gt;> >>> ___ >>> Wien mailing list >>> Wien at >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> -Inline Attachment Follows- >> >> ___ >> Wien mailing list >> Wien at >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ___ >> 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/20100420/8c25ff5a/attachment.htm>

[Wien] parallel under sge environment

I have a few suggestions (hopefully constructive) based on my experience. Before you run Wien2k over MPI: 1) make sure that you can run "mpirun/mpiexec histname" from SGE script. This should give a list of all allocated hosts. If the result makes sense, 2) explain your "mpirun/mpiexec" command

[Wien] Fe and Ni volume optimization

lows- > > ___ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > 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/20100420/e0d24887/attachment.htm>

[Wien] parallel under sge environment

Still not clear: > "I cannot use ssh" means that this supercomputer doesn't allow users to > log in to the compute node directly. I have consulted the admin already. > He just ask me to use sge script to submit job. The attachment is the It is "normal" that you cannot ssh to the compute node FROM

[Wien] Fe and Ni volume optimization

gt; > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > 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/20100420/50574455/attachment.htm>

[Wien] parallel under sge environment

r110-n59,10.225.110.59' (RSA) to the list of known hosts. Permission denied (publickey,gssapi-with-mic,keyboard-interactive). cat: No match. -- next part -- A non-text attachment was scrubbed... Name: submit.sh Type: application/x-shellscript Size: 2221 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/b7e223d4/attachment.sh>

[Wien] Post-doc position opening in Orleans, France

** Post-doc position opening in Orleans, France *** We are currently looki

[Wien] install wien2k on netbook

I have had success installing WIEN2k 9.2 on a 900 MHz Celeron ULV netbook (ASUS eeePC 900, 2 GB ram, 20 GB SSD) running Ubuntu 9.10 and Intel Fortan Compiler 10 + MKL. The largest issue, in my opinion, is that the compiler does not have CPU specific optimisations for Celeron. Otherwise the co

[Wien] Fe and Ni volume optimization

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[Wien] Fe and Ni volume optimization

;>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at >>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>> at zeus.theochem.tuwien.ac.at> &g

[Wien] parallel under sge environment

__ > 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/20100420/b9558e8f/attachment.htm>

[Wien] Fe and Ni volume optimization

___ >>>>>> Wien mailing list >>>>>> Wien at >>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>>> at zeus.theochem.tuwien.ac.at> >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>> >>>>> -Inline Attachment Follows- >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at >>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.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 >> >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.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. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/be194c3d/attachment.htm>

[Wien] Fe and Ni volume optimization

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[Wien] install wien2k on netbook

help me? I really appreciate it Thanks in advance Carmen Chung -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/29b5b0e7/attachment.htm>

[Wien] parallel under sge environment

What does it mean: "I cannot use ssh". You need to describe your procedure and the error message in much more detail. --- It depends on your cases, if you want to use k-parallel or mpi-parallel versions. For small cases (less than 20-40 ato

[Wien] parallel under sge environment

Thanks for your suggestion. It looks like that I'd better try mpi paralleling than k-points paralleling. yonghong On Tue, 2010-04-20 at 07:32 -0500, Laurence Marks wrote: > Several comments: > > 1) Your sysadmin is expecting you to run single mpi jobs, rather than > the Wien2k method of splitti

[Wien] Fe and Ni volume optimization

l.yahoo.com/mc/compose?to=Wien >>>> at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >>> -----Inline Attachment Follows- >>> >>> ___ >>> Wien mailing list >>> Wien at >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.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. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/087cb9f0/attachment-0001.htm>

[Wien] parallel under sge environment

Several comments: 1) Your sysadmin is expecting you to run single mpi jobs, rather than the Wien2k method of splitting up k-points to run on different machines. So long as you are setting up a machines file correctly, using mpi and are using 9.3 I think you can set MPI_REMOTE=0 and USE_REMOTE=0 an

[Wien] parallel under sge environment

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[Wien] Fe and Ni volume optimization

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[Wien] Fe and Ni volume optimization

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