[Wien] stop error

2009-09-14 Thread sun
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,

[Wien] Test (please ignore)

2009-09-14 Thread Huiqun Zhou
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

[Wien] BaTiO3.vcoul

2009-09-14 Thread John Rundgren
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] BaTiO3.vcoul

2009-09-14 Thread Peter Blaha
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

[Wien] Post doc position at TU Vienna

2009-09-14 Thread Peter Blaha
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] parallel compilation

2009-09-14 Thread Jeff DeReus
/ -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] parallel compilation

2009-09-14 Thread Laurence Marks
It looks like you did not compile fftw (or it is somewhere else). 2009/9/14 Jeff DeReus jdereus at gmail.com: 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

[Wien] parallel compilation

2009-09-14 Thread Jeff DeReus
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[Wien] parallel compilation

2009-09-14 Thread Jeff DeReus
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