[Wien] mbj of Diamond

2010-10-24 Thread Saeid Jalali
Dear Prof. Kroeker, Right before the line 47, where the problem is there, I let be printed values of the "rho,tauw,grho,g2rho, tau_falsch" quantities, as follows: print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_falsch if(tau.eq.tauw .and. ir.gt.900.and.iint.

[Wien] "Bad Header Error" after SCF cycle in TiC and NaCl problems

2010-10-24 Thread Maxim Rakitin
m.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101024/571aba8f/attachment.htm>

[Wien] spin orbit calculation (problem with Wien2k_10)

2010-10-24 Thread Gerhard Fecher
why don't you give numbers but NX or NX1 in youre .inso file ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.the

[Wien] "Bad Header Error" after SCF cycle in TiC and NaCl problems

2010-10-24 Thread Krisna Swaroop Sharma
roblem.. If any body can provide us help, it will be greatly appreciated. K.S Sharma The IIS University -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101024/88c0b5f5/attachment.htm>

[Wien] spin orbit calculation (problem with Wien2k_10)

2010-10-24 Thread Stefaan Cottenier
> I tried the Wien2k 10 the same error I face > > forrtl: severe (64): input conversion error, unit 5, file > /root/WIEN2k/wien10_test/test2/test2.inso > the file is in attachments > I just work with FCC structure so I make the direction > of magnetization in the plane 1 1 1 > my structure i

[Wien] mbj of Diamond

2010-10-24 Thread Martin Kroeker
>But, again the segmentation fault error occurred at line 47 It was only a wild guess. So either one of the other values that are printed on line 46(47) contains an unprintable value, or - more likely - an array overflowed somewhere else and the memory management breaks down on the next attempt to

[Wien] spin orbit calculation (problem with Wien2k_10)

2010-10-24 Thread Mahmoud Farout
zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >-- >Peter Blaha >Inst.Materials Chemistry >TU Vienna >Getreidemarkt 9 >A-1060 Vienna >Austria >+43-1-5880115671 >___ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101024/9e28a496/attachment.htm>

[Wien] spin orbit calculation (problem with Wien2k_10)

2010-10-24 Thread Mahmoud Farout
> Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien

[Wien] Gd5Si4 calculations freeze

2010-10-24 Thread Peter Blaha
If the program hangs in lapw2, the program "before lapw2" should be checked, i.e. scf1(up/dn) files should be examined. Are there reasonable eigenvalues ? Are the energy parameters "reasonable" ? To get an idea how far lapw2 comes: Edit uplapw2.def and change unit 6 to 66. Then run: lapw2 upla