[Wien] BaTiO3.vcoul

Dear Dr Blaha, Thank you for the factor 1/sqrt(4pi). My calculation reproduces the atomic charges with excellent accuracy, just as you say. It is most encouraging to see such a test. Best regards, John John Rundgren Department of Theoretical Physics, Royal Institute of Technology (KTH), AlbaNova

[Wien] Post doc position at TU Vienna

Dear WIEN2k users, I'd like to announce an open postdoc position on the topic: "Simulations of Gold Nano-Particles supported on the h-BN-nanomesh" More information can be found at: http://www.wien2k.at/theochem/positions/index_e.php -- P.Blaha -

[Wien] BaTiO3.vcoul

I don't quite understand where the problems are and where your numbers come from ??? The file case.vspcontains already R*V-total . For a Ti atom its first value is -0.440393833562E+02 (close to 2 * 22 or for Oxygen it is: -0.161255917246E+02 2 * 8 In case.vcou

[Wien] BaTiO3.vcoul

Dear All, With option R2V in BaTiO3.in0, BaTiO3.vcoul is written out. It is interesting to compare the files radius times BaTiO3.vsp radius squared times BaTiO3.vcoul (spherical part) The files start with the values given in the Table below: AtomZr*vspr*vcoul Ba 56 -111.3

[Wien] parallel compilation

exec _EXEC_ >> > >> > >> > any assistance in this matter would be appreciated. >> > >> > Thank you, >> > JD >> > >> > ___ >> > 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/20090914/4692eb8d/attachment.htm>

[Wien] Test (please ignore)

Hi, list users, Sorry to send such a test message to the list. I have waited several days for incoming messages since professor Blaha added me into the list manually, but there is still none. I have to try to see if I can post normally. Sorry again. Huiqun Zhou @Earth Sciences, Nanjing Universi

[Wien] parallel compilation

> > > > ___ > > 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 >

[Wien] parallel compilation

It looks like you did not compile fftw (or it is somewhere else). 2009/9/14 Jeff DeReus : > Hello again.? i am having some issues compiling lapw0/1/2 modules in > wein2k_09.? i am running on a CentOS 5.3 box.? intel non-commercial > compilers and mkl. > > > > here are my current parallel settings

[Wien] parallel compilation

lmkl_lapack -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw linuxif9:MPIRUN:mpiexec _EXEC_ any assistance in this matter would be appreciated. Thank you, JD -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090914/2809b1d1/attachment-0001.htm>

[Wien] stop error

Thanks a lot for your advice. Actually I used exactly the same structure file and exactly the same input for the runs as used in the other system which worked. I also tried the new version of Wien2K which did not work either. However, I will try the new version again. Thanks again. ZM On Fri, 11