[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

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

2011-12-09 Thread Laurence Marks
was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/0a04b949/attachment.htm

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

2011-12-09 Thread W Hx
: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/111d5bf4/attachment.htm

[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

[Wien] WIEN2k_11 compilation problem with static libraries

2011-12-09 Thread Nilton
was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/136d0394/attachment.htm

[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

[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 or

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

2011-12-09 Thread W Hx
-- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/e873c157/attachment-0001.htm