Re: [Wien] initso_lapw after SCF with -in1new

2016-04-25 Thread Peter Blaha
Thank's for the report (-in1new is not really recommended in general anymore). I guess the fix is easy and the lines below should do it in make_inso_lapw. # set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13` set numberL1 = `head -$lineint < $filein1 | tail -1`

[Wien] initso_lapw after SCF with -in1new

2016-04-25 Thread Ulrich Wedig
Dear colleagues, I'm using WIEN2k 14.2. After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw) doesn't interpret the case.in1 file correctly, due to the following reason: write_in1_lapw, invoked with the -in1new switch, writes line 3 of case.in1 free format. E.g. in my case: