6. ./siteconfig_lapw
7. selected LG (gfortran + gcc)
8. ./userconfig_lapw
9. Compilation
After compilation siteconfig reports a list of errors. You cannot ignore
such messages.
It also told you that it could not copy dstart, lapw0,.....
You have to read the errors in SRC_xxx/compile.msg (where xxx is dstart,
lapw0, lapw1, ...), understand them and try to solve them.
You said you fixed dstart with openblas. Ok.
Nut many other programs need the openblas too. You have to fix this in
the compile options of siteconfig and recompile.
Then look for any remaining errors.
Fix them and rerun siteconfig until no errors appear.
9. . ~/.bashrc
10. w2web
Now,
What we face during running is,
1. dstart command not found
Even if the dstart command issue is solved through openblas inclusion
the scf cycle doesnt start,
2. lapw0, lapw1 commands not found.
running dstart in single mode
STOP DSTART ENDS
2.432u 0.978s 0:00.16 2125.0% 0+0k 0+368io 0pf+0w
running dstart in single mode
STOP DSTART ENDS
2.487u 0.950s 0:00.16 2143.7% 0+0k 0+344io 0pf+0w
0.008u 0.001s 0:00.01 0.0% 0+0k 0+336io 0pf+0w
clmextrapol_lapw has generated a new test4.clmsum
/home/maa/WIEN2K/lapw0: Command not found.
grep: scf1: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw1*.error: No such file or directory
grep: lapw1*.error: No such file or directory
stop error
ERROR status in test4_vol_-3.00
We believe that there is some major issue with compilation.
We're in dire need of a solution for this persisting issue. It would be
really helpful if you could assist us as we are shifting to WIEN2k for
our DFT calculations.
Thanks.
Professor Dr. Mohammad Abdul Alim
PhD in EEE (UoM, UK), Senior Member IEEE
Department of Electrical and Electronic Engineering,
University of Chittagong, Bangladesh.
Email: [email protected] <mailto:[email protected]>,
[email protected] <mailto:[email protected]>
Web: http://cu.ac.bd/public_profile/index.php?ein=4547 <http://cu.ac.bd/
public_profile/index.php?ein=4547>
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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