[Wien] TOTAL VALENCE CHARGE INSIDE UNIT CELL is not equal to NUMBER OF ELECTRONS in SO calculation

2013-10-03 Thread Vinayak Mishra
Dear WIEN 2K users and Prof Blaha, We are doing EOS calculations (Energy versus Volume) of a late transition series element using spin orbit (SO) interaction. There is no problem upto 25% compression, but beyond this compression the energy value suddenly drops to a very low value. When we checked

[Wien] compilation problems on AIX with xlf90

2013-10-03 Thread Pavel Ondračka
Dear WIEN2k list, I'm trying to compile WIEN2k_13.1 on AIX with xlf90 compiler and I'm getting lots of those errors: (S) Expression or initial value must be evaluated at compile time. Those are originating from expressions like this: PARAMETER (PI=4D0*DATAN(1D0)) I can fix this by replacing the

Re: [Wien] compilation problems on AIX with xlf90

2013-10-03 Thread Oliver Albertini
Dear Pavel, I have compiled W2k13 on AIX 7.1, but never saw that error. There were other compilation errors, however. What is your version of AIX and compilation options? Oliver On Thu, Oct 3, 2013 at 3:49 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Dear WIEN2k list, I'm trying to

Re: [Wien] compilation problems on AIX with xlf90

2013-10-03 Thread Zhu, Jianxin
Hi Oliver, You mentioned in one of your messages, you got other errors. I also got errors with xlf90_r on IBM Power 7 machine. The issue was posted to the mailing list on July 31. I am curious to know whether you have the same type of errors. Thanks, Jianxin From: Oliver Albertini

Re: [Wien] wien2k installation problem on IBM Power 7

2013-10-03 Thread Oliver Albertini
Hello Jianxin, The qmix8.F error was still present when I compiled version 13 on AIX 7.1. I also changed these manually. With version 14 of xlf90, I did not see the loop error that you mentioned, however, I did see it with version 11 of xlf90 on AIX 6.1. I did not use -qalign or -qstrict. Maybe