Re: [Wien] (no subject)

2014-08-21 Thread kalsoom Khan
Respected prof Thanks Sir Gavin Abo with best regards sikander On Wednesday, August 20, 2014 6:25 AM, Gavin Abo gs...@crimson.ua.edu wrote: 'LAPW1 crashed' is commonly from a preceding error like rsh: command not found

[Wien] nn.def file

2014-08-21 Thread hüsnü kara
Dear Wien Users, After I regulate StructGen, I looked at inside of nn.def file: *66,'setrmt.outputnn','unknown','formatted',067,'setrmt.nnshells','unknown','formatted',088,'setrmt.bva','unknown','formatted',020,'setrmt.struct', 'old',

Re: [Wien] nn.def file

2014-08-21 Thread Kevin Jorissen
Each WIEN program has a list of the files that it will open for reading or writing. This list is in the 'definition' file or 'def' file. The nn.def file tells you which files will be used by the nn program. Everything is okay. The files marked as 'old' are required to exist already. Typically

Re: [Wien] nn.def file

2014-08-21 Thread hüsnü kara
Thank you very much, Best regards, Hüsnü 21 Ağu 2014 20:23 tarihinde Kevin Jorissen kevinjorissen...@gmail.com yazdı: Each WIEN program has a list of the files that it will open for reading or writing. This list is in the 'definition' file or 'def' file. The nn.def file tells you which files

[Wien] mBJ Calc.

2014-08-21 Thread hüsnü kara
Dear Wien Users, I tried to get mBJ Calculation for non-polarized case. 1- StructGen 2- Initialization Calc. 3- Run Scf 4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps It doesn't work. Please. Insides of some files are below: *inm.vresp:* *PRATT 0.0 NO

Re: [Wien] mBJ Calc.

2014-08-21 Thread tran
What do you mean by It doesn't work? Which problem occurs? On Thu, 21 Aug 2014, hüsnü kara wrote: Dear Wien Users, I tried to get mBJ Calculation for non-polarized case. 1- StructGen 2- Initialization Calc. 3- Run Scf 4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps

Re: [Wien] mBJ Calc.

2014-08-21 Thread hüsnü kara
forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libifcore.so.5 2C9BD1F8 Unknown Unknown Unknown libifcore.so.5 2C9E58F8 Unknown Unknown Unknown libifcore.so.5 2CA12CFC Unknown Unknown Unknown libifcore.so.5 2CA108AA Unknown

Re: [Wien] mBJ Calc.

2014-08-21 Thread Gavin Abo
What Wien2k version is this occurring with? I 'assume' you are using 13.1. Hopefully, you are not using 12.1, because mBJ sometimes did not work in that older version due to a bug [ http://www.wien2k.at/reg_user/updates/ ]. What Intel Fortran compiler version are you using? I suspect that