[Wien] ignore irrep and centered lattices

Dear Colleagues, please ignore my last question. It seems I misunderstood the type of transition required there. I apologize. Torsten ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] irrep and sg 204

Dear Colleagues, my question regards the Irrep program. I am interested in a representation analysis at Gamma point for a symmorphic space group (no. 204). The point group is identified as Th, but then the program crashes saying trsym:cannot find class. The calculation is just PBE. I use

[Wien] semicore band ranges too large error

Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards,

Re: [Wien] runing error: forrtl: severe (71): integer divide by zero

Hi Jia, did you read this? http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09120.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] runing error: forrtl: severe (71): integer divide by zero

Hi, sorry that was the wrong link, of course. A similar question is discussed here: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05162.html maybe this can solve your problem. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] error in wien13 mini/wrtscf.f

Hi, there seems to be a small bug in the Wien2k 13 version of mini. A formatted read error is produced when mini is run for non-spin calculations. It happens in wrtscf.f. Probably the impact of this error depends on the fortran compiler (I use ifort 11.1). Problem occurs in line 25

[Wien] 13 compilation with openmp

Hello, I have some questions about the compilation of WIEN2k 13 with openmp and FFTW support. I'm using ifort 11.1 on Scientific Linux together with the mkl 10.3.9 (from a later compiler) and fftw3. The compilation functions when I add -lifcoremt -lirc to the LDFLAGS (there was a strange error

[Wien] e-field in lapw0

Hi, I would like to know more about the external e-field parameter that can be included in the potential. The manual seems to indicate that the field is always parallel to the c axis. Did I understand this right? Does this also apply in case I want to use it for a triclinic compound with oblique