[Wien] Problems with convergence with LDA+U calculations including spin-orbit coupling

2011-04-25 Thread Peter Blaha
The convergence behaviour is not very good, but it is not too bad either. Check also :MMT or some :MMI0xx For more complicated cases (metallic ??) it is well possible that one needs more than 40 iterations. Thus my suggestion is to keep going and submit another job. Sometimes it is better to kee

[Wien] Problems with convergence with LDA+U calculations including spin-orbit coupling

2011-04-25 Thread Marcos Veríssimo Alves
001 .0110331 :ENERGY convergence: 0 0.1 .00011962 :CHARGE convergence: 0 0.0001 .0005253 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110425/abaaf836/attachment.htm>

[Wien] Error while runninig SCF

2011-04-25 Thread SANJAY KUMAR SINGH
751-2442784 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110425/8a306ad2/attachment.htm>

[Wien] PhD position in Rennes (France)

2011-04-25 Thread Rocquefelte
Dear Colleagues, Please find below an announcement for a PhD position in the field of theoretical chemistry / materials modelling in Rennes, France As part of the recently launched Marie Curie Initial Training Network FUNEA (http://www.funea.tu-darmstadt.de), a 3-year Early Stage Researcher po

[Wien] Error while runninig SCF

2011-04-25 Thread Gerhard Fecher
Check that the path to your Fortran Compiler and MKL are correct and that youre environment variables for IFORT/MKL are set correctly. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz

[Wien] Problems with convergence with LDA+U calculations including spin-orbit coupling

2011-04-25 Thread Laurence Marks
As Peter said, do NOT simply reduce the greed, it does not work the same as it does in PP calculations. More to the point, you/we need more information to know what is going on. Assuming that you are using the latest version (or similar) then grep -e :DIR -e GREED -e :FRMS -e :ENE -e :CHARG -e PR

[Wien] struct2cif

2011-04-25 Thread Nirpendra Singh
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[Wien] struct2cif

2011-04-25 Thread Peter Blaha
Most likely the same error as when you tried to run x nn. Your format of case.struct is wrong (invalid). Note, it is a very strict format where each number must be placed in the correct column. Blanks are significant. Am 25.04.2011 13:10, schrieb Nirpendra Singh: > Dear wien2k users >

[Wien] error in x nn

2011-04-25 Thread Nirpendra Singh
004032C9 Unknown Unknown Unknown suggestions are welcomed in this regards Thanks with best regards nsingh -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110425/db9fe