Re: [Wien] hyperfine field question in ORB package for the aluminum

2013-10-07 Thread Peter Blaha
The hyperfine field for a metal is coming mainly from the contact term due to the induced spin-polarization by the magnetic field. You should notice, that a field of 9 T is (for theoretical calculations) an extremely small field, causing a very small spin-splitting of the states near EF,

[Wien] Segmentation fault in f7splt (lapw2)

2013-10-07 Thread Pavel Ondračka
Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where

Re: [Wien] Plane average potential for surface

2013-10-07 Thread Oleg Rubel
Dear Salman, I attached a set of files used to produce a 3D slices of potential (or e-density) along Z-axis using LAPW5 and MATLAB. t-Se.in5c_tmpl is a template input file for LAPW5. run_lapw5.sh is a script that will generate a set of input files, will run LAPW5 using them and store the

Re: [Wien] Plane average potential for surface

2013-10-07 Thread Oleg Rubel
Dear Salman, I attached a set of files used to produce a 3D slices of potential (or e-density) along Z-axis using LAPW5 and MATLAB. t-Se.in5c_tmpl is a template input file for LAPW5. run_lapw5.sh is a script that will generate a set of input files, will run LAPW5 using them and store the

Re: [Wien] Segmentation fault in f7splt (lapw2)

2013-10-07 Thread Oliver Albertini
I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is

Re: [Wien] Segmentation fault in f7splt (lapw2)

2013-10-07 Thread Pavel Ondračka
Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700: I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. Dear Oliver, thank for advice, however prtconf

Re: [Wien] Segmentation fault in f7splt (lapw2)

2013-10-07 Thread Oliver Albertini
Optimization level may also be a factor. It's hard to say what the difference in compilation is for instance -O0 - -O3 - -O5. It is interesting to note that the seg fault occurs for both of us in f7splt which (I believe) is a part of the code that calculates the relative occupation of the f

Re: [Wien] Segmentation fault in f7splt (lapw2)

2013-10-07 Thread Peter Blaha
I can confirm that this is a real problem, which was undetected for two reasons: a) It is active ONLY when ISPLIT=15 in case.struct. Thus you must have set this manually. However, I doubt that this kind of splitting (according to +/-m) is very informative. Instead, use the qtl program ! b)