[Wien] no energy limits found for l=0

2013-06-26 Thread Saba Sabeti
Dear all users, Greetings, I would be so thankful if you guide me in solving my problem. I have encountered to this error : FORTRAN STOP L2main- QTL-B, while running scf of a topological supercell considering SO coupling I could remove it by reducing mixing factor from 0.2 to 0.1, while running

[Wien] hi

2013-01-30 Thread Saba Sabeti
check this page out http://msn.nbcnews.com-im7.net/finance/ Saba -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130130/8ba082c4/attachment.htm

[Wien] (no subject)

2012-03-14 Thread Saba Sabeti
Dear all users I encountered an error during my supercell+so calculations and regarding the force majeure situation I'm in, I am in need of your emergency assisstance! In spite of all without errors scf runs(without so and with so both), I encountered error in parallel lapwso just in x lapwso -c

[Wien] band structure

2012-02-23 Thread Saba Sabeti
Dear all users, Greetings, I wondered if you could help me in answering some questions about spaghetti output and the bandstructure input file that I think it should be case.outputsp If I am right and case.outputsp is the relevant file, please help me in reading this file to gain the exact

[Wien] (no subject)

2012-02-21 Thread Saba Sabeti
Dear all,Thank you so much for your useful guides, I should round up the result of L/P*M/Q*N/R,isn't it? e. g. I round up 1228.25 to 1229 or 1230 In addition, for completing the information of my work, I'm going to plot the dos and band structure Best regards --Saba Sabetti -- next

[Wien] scf error (supercell)

2012-02-21 Thread Saba Sabeti
Dear Gavin Abo, Thanks for your attention, The ifort and mkl versions both are 11.0. Yes,there's ulimit -s unlimited in my .bashrc. the system has the same ifort/mkl versions and wien2k version,but actually I didn't understand what you meant by compiler setting? Furthermore,I should add that

[Wien] scf error (supercell)

2012-02-18 Thread Saba Sabeti
Dear all, I encountered this error just after running scf for a 2*2*1 supercell (once lapw0 is run) LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image? PC??? Routine??? Line??? Source libpthread.so.0??? 0039A4D0C790?

[Wien] band structure

2012-02-03 Thread Saba Sabeti
Dear all users, I'm calculating the band structure of some topological half heuslers. All of the calculations run without any error, however I found wrong result on my band structure. If somebody helps me to correct them, I would be so thankful. First of all, in spite of seeing the