[Wien] DOS

2011-12-09 Thread Peter Blaha
The values are "absolute" in states/energy/unit cell. * I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately by a factor of two different, as its integral covers N or 2N electrons. Am 09.12.2011 10:14, schrieb Lukasz Plu

[Wien] Treating core electrons as valence

2011-12-09 Thread Peter Blaha
It does not work that way and you should (CAN) NOT do that. (At present you can add only ONE local orbital, so you cannot include 2p and 3p and 4p simultaneously.) These states would be so sharp, that you would miss them in a DOS plot anyway. You can get their energy from the scf file and eventua

[Wien] WIEN2k_11 compilation problem with static libraries

2011-12-09 Thread Nilton
to `mkl_blas_zaxpy' > ../../../../blas/kernel/p4n/level2/32e/zgerc.f:(.text+0x446): undefined > reference to `mkl_blas_zaxpy' > ../../../../blas/kernel/p4n/level2/32e/zgerc.f:(.text+0x517): undefined > reference to `mkl_blas_zaxpy' > > > -- > Nilton S. Dantas > Universidade Estadual de Feira de Santana > Departamento de Ci?ncias Exatas > ?rea de Inform?tica > Av. Transnordestina, S/N, Bairro Novo Horizonte > CEP 44036900 - Feira de Santana, Bahia, Brazil > Tel./Fax +55 75 32248086 > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brazil Tel./Fax +55 75 32248086 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/136d0394/attachment.htm>

[Wien] DOS

2011-12-09 Thread Lukasz Plucinski
Hello Wien2k users, Orbital-projected DOS is stored in the files case.dos1, case.dos2... and in case.dos1eV, case.dos2eV... Are the values in these files absolute ? For example if I calculate several cases with various settings (simple, spin-polarized, -orb, spin-orbit etc) can the values fr

[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')

2011-12-09 Thread Laurence Marks
Your compiler should understand "INCLUDE", but obviously does not for some reason. This is not a problem with Wien2k, rather with something else in your system. Add "-I$(INCLUDE)" to your compilation options for Wien2k, or "-I/opt/intel/mkl/8.0.1/include". You can either do this using .siteconfig

[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')

2011-12-09 Thread W Hx
gt; >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> ___ >> Wien mailing list &

[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')

2011-12-09 Thread W Hx
ww.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> >> ___ >> 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 >> > > > >-- >Professor Laurence Marks >Department of Materials Science and Engineering >Northwestern University >www.numis.northwestern.edu 1-847-491-3996 >"Research is to see what everybody else has seen, and to think what >nobody else has thought" >Albert Szent-Gyorgi >___ >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 > > ___ 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/20111209/111d5bf4/attachment.htm>

[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')

2011-12-09 Thread Laurence Marks
n, and to think what > > nobody else has thought" > > Albert Szent-Gyorgi > > > > ___ > > 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 > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > ___ > 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 > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/0a04b949/attachment.htm>