[Wien] question about the option 6 of the optimization

should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/a5ee0a14/attachment.htm

[Wien] another criteria for the option 6 of the optimization

should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/daa46ce4/attachment.htm

[Wien] the effec of the volume optimization on the magnetic configuration

Dear P.Blaha and Wien2k Users, I have a question: Does the volume optimization have un effect on the magnetic configuration (ferromagnetis or antiferromagnetism) and also the opposite of that ? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL

[Wien] L2main - QTL-B Error with spin-orbit caluclation

* *** ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien

[Wien] L2main - QTL-B Error with spin-orbit caluclation

] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation*** * ** ** Dears developers and users, I did my calculation for my case peroveskite

[Wien] L2main - QTL-B Error with spin-orbit caluclation

of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji

[Wien] continue the calculation starting from the last SCF

Dears developers and users, I have a question if i can continue the calculation starting from the last SCF: cycle ,after it stopped a cause of external reason Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL

[Wien] Error in LAPW2

: aflamno3-2.vsp 'LAPW2' - status: old form: forma i need any suggestions for treat this problem thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120121/b1c0ae86

[Wien] error while loading shared libraries: libmkl_lapack.so: cannot open shared object file

libmkl_vml_p4n.so libmkl_gf_ilp64.a libmkl_pgi_thread.a locale thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111227/bda821fa/attachment.htm

[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***

-2b9e9c00 ---p 00:00 0 7fff26671000-7fff26688000 rw-p 00:00 0 [stack] 7fff267e2000-7fff267e3000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] stop error thanks sufyan naji -- next part -- An HTML

[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small

uplapw1.def failed stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2010/69ca4c0e/attachment.htm

[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small

.2 (0x2b4cad39d000) but i do not find the problem?? thanks for your helps sufyan naji 2011/11/10 Laurence Marks L-marks at northwestern.edu For something like this it is ALWAYS a good idea to put the error into a google search, e.g. search on MKL FATAL ERROR on load the function

[Wien] Error in PAIRHESS and Error in LAPW1

Dears users, i am new user in wien2k community and i need your help i run my case ZnO with the version 11.1 but LAWP1 runs i have these errors Error in PAIRHESS and Error in LAPW1 Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment

[Wien] runsp_lapw -ec 0.0001 -cc 0.0001 -NI

Dear prof Blaha , Dear Wien2k users I have a problem and i need your help when i use Wien2k-11 with the exaple of TiC in userguid i have this*runsp_lapw -ec 0.0001 -cc 0.0001 -NI * thanks -- next part -- An HTML attachment was scrubbed... URL:

[Wien] No rule to make target `complex

Dear prof Blaha , Dear Wien2k users I have a problem with the installation and i need your help i have thismake: *** No rule to make target `complex'. Stop.* *in compil.msg in the folder SCRSRC_lapw0 This is error or no thanks -- next part -- An HTML attachment

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

Dear prof Blaha , Dear Wien2k users I have a problem with the instalition of w2web and i need your help first:i have this*make: *** No rule to make target `clean'. Stop. make: *** No targets. Stop *in compil.msg in the folder SCR_w2web and sufyan2020 at sufyan:~/WIEN2k

[Wien] problem with w2webError - Failed to open file

Dear users, I have a problem with the instalition of w2web and i need your help sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web w2web failed to bind port 7890 - port already in use! You may want to try w2web -p portnumber sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8890 w2web