Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

Dear Mona, Now you have a relaxed supercell, that is no longer a supercell, in the sense that it is relaxed, the atoms have moved and you have no translation symmetry within the cell. You need to reinitiate the system, the Rmt need to be adjusted to 0% reduction to reduce the

Re: [Wien] relaxation

case.inst not consistent with Z can happen if one or more of your Z values in your struct file are not correct. In StructGen, the element name of an atom should match with the atomic number (Z) like in the periodic table. An easy way to correct this is to delete all the values in the Z boxes

[Wien] About the awk version WIEN2K script use

Dear all, I'm trying to do a fixed spin momentum calculation with WIEN2K. But after finishing the lapw1 stage, I got a message saying awk: invalid -v option stop error: the required input file case.in2up for the next step could not be found. My cluster is OSX based. And a 20070501 version

Re: [Wien] About the awk version WIEN2K script use

I cannot help about OSX: Just to make the meaning of gnu awk clear: awk --h Usage: awk [POSIX or GNU style options] -f progfile [--] file ... Usage: awk [POSIX or GNU style options] [--] 'program' file ... POSIX options: GNU long options: (standard) -f progfile

[Wien] Is it possible artificially shift Fermi level for optical calculations?

Dear Wien2k users, I am dealing with a slab system having a significant dipole moment. Therefore, there is a Fermi level offset. I would like to calculate optical properties of the system while I need to artificially shift Fermi level. Do you have an idea how to do that? Best regards, Martin

Re: [Wien] About the awk version WIEN2K script use

Thanks Peter. This problem is resolved by installing gawk. And also thanks Martin, it's good to know about the difference between gawk and BSD gawk. But I met another problem at the moment. After two scf cycles, I got a message saying that: 'Mixer' - Valence corrected forces are needed in the

Re: [Wien] relaxation

thanks friends. -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: ‪Gavin Abo‬ ‪gs...@crimson.ua.edu‬ To: ‪A Mailing list for WIEN2k users‬