[Wien] compilation

2011-05-13 Thread フォンス ポール
-8562 ? 1-1-1 ? ?? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110513/b6e8ff69/attachment.htm

[Wien] R0 for atom -3 Z= 33.00 too big

2011-05-13 Thread Peter Blaha
The message complains about R0 for the third atom. WARNING: R0 for atom -3 Z= 33.00 too big. Thus you don't need to change RMTs, but change R0. (I admit, the additional tip about lower RMT or increase core-separation is misleading). I do NOT understand how you created your case.struct file ?

[Wien] for the second time problem with w2webError - Failed to open file

2011-05-13 Thread sufyan
/20110513/64270bc7/attachment.htm

[Wien] for the second time problem with w2webError - Failed to open file

2011-05-13 Thread Peter Blaha
first:i have this _make: *** No rule to make target `clean'. Stop. make: *** No targets. Stop _in compil.msg in the folder SCR_w2web This is ok. No error. sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web w2web failed to bind port 7890 - port already in use! You

[Wien] MSR1a

2011-05-13 Thread Laurence Marks
Out of curiosity, I wonder how many people have used MSR1a yet, and how well it works. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email:

[Wien] compilation

2011-05-13 Thread Saad Omran
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[Wien] an error in wien2k

2011-05-13 Thread leila moazzami
Dear sir I am working on C32N8H16 with WIEN2K IN LINUX. 1- I upload the scf 2-make the structgen 3- Run scf with kpt=60 4- because of gmingmax I changed 7 to 5 in the first check.. In initialization 5- After the run when I wanted to run dos at the first