[Wien] probleme mit log. ableitung

2013-02-18 Thread koushik pal
Unknown Unknown stop error I am stuck . Please help. Thanks Regards. Koushik Pal MS student JNCASR, Bangalore India * * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130218/773e39fb

[Wien] (no subject)

2013-02-18 Thread mouhamed mahdi
/20130218/b0a36299/attachment.htm

[Wien] error, end-of-file during read

2013-02-18 Thread Laurence Marks
was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130218/b31b9c31/attachment.htm

[Wien] Similar problem another user had, but I am having trouble understanding the solution

2013-02-18 Thread Joshua Davis
/attachments/20130218/7dc27f29/attachment.htm

[Wien] Similar problem another user had, but I am having trouble understanding the solution

2013-02-18 Thread Peter Blaha
Your report is inconsistent. After lapw0 the steps lapw1 -up and -dn follow. In a spin-polarized case, this schould produce *scf1up/dn and *output1up/dn Furthermore, the line :e__0001: OVERALL ENERGY PARAMETER IS0.3393 proofs, that this is NOT the first iteration, but the in1(c)

[Wien] probleme mit log. ableitung

2013-02-18 Thread Gavin Abo
Unknown Unknown stop error I am stuck . Please help. Thanks Regards. Koushik Pal MS student JNCASR, Bangalore India -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130218/a2cd9cb7

[Wien] EECE

2013-02-18 Thread Francisco Garcia
Hi, I am trying to run an eece calculation but I always end up with the following error: nattest: Subscript out of range Can you give me some insights about the problem? Thank you.

[Wien] EECE

2013-02-18 Thread Peter Blaha
Your case.ineece file is not correct. Am 18.02.2013 19:38, schrieb Francisco Garcia: Hi, I am trying to run an eece calculation but I always end up with the following error: nattest: Subscript out of range Can you give me some insights about the problem? Thank you.

[Wien] Intel mkl dft+fftw3

2013-02-18 Thread Laurence Marks
Has anyone managed to compile the mkl fftw3 versions? I am getting ipo: warning #11021: unresolved fftw_mpi_execute_dft ipo: warning #11021: unresolved fftw_mpi_plan_dft_3d_f03 ipo: warning #11021: unresolved fftw_alloc_complex ipo: warning #11021: unresolved fftw_mpi_local_size_3d_f03 ipo:

[Wien] error on initialize calc

2013-02-18 Thread Mus Anas
? error on LAPW? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130218/4f52b181/attachment.htm