[Wien] gotolibs

2010-05-05 Thread HK
Hi, could someone please point me into the right direction. I am trying to compile w2k within the newest Debian linux, and would like to try the gotolibs option in siteconfig_lapw. But, where do I find gotolibs? Thank you, Holger

[Wien] mkl

2010-05-07 Thread HK
Hi, we installed the intel compiler and mkl on linux (64 bit, i870); however there's still a fatal error when compiling wien2k_09.2. Apparently the f90 looks for mkl, but that is nowhere: f90 -o ./aimc moduls.o charge.o gbass.o gener.o aim.o main1.o outin.o radial.o reduc.o rsur.o

[Wien] blank struct file

2010-05-12 Thread HK
Mohit, can't help you there, but I have exactly the same problem with a struct file (Mo3Sb7), which I used 2 years ago with the pre-compiled linux executables. Now with ifort/mkl, x symmetry (compiled fine thanks to Peter's and Gerhard's hints) does the same to me, to be precise, the copy

[Wien] w2web: interactive/background

2011-12-12 Thread HK
Hello, I've configured the batch option in w2web so that the jobs only start when at least one CPU is free. However, users can still choose interactive or background in the run_scf menu. Is there a way to deactivate these two possibilities, or do I have to trust all users to patiently stand