[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

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

2010-10-24 Thread Krisna Swaroop Sharma
. K.S Sharma The IIS University kssrajindia at yahoo.co.in -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101024/88c0b5f5/attachment.htm

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

2010-10-24 Thread Maxim Rakitin
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[Wien] spin orbit calculation (problem with Wien2k_10)

2010-10-24 Thread Mahmoud Farout
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[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.

[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