[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)

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" wrote: > Dear WIEN2k mailing list, > > this is a follow up to thr

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 prtc

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 orbit

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)