[Wien] Re :structure file runs without error on SCF but same structure file gives error on optimization
Reduce RMT !!! Best Regards -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120423/55a938a7/attachment.htm>
[Wien] structure file runs without error on SCF but same structure file gives error on optimization
An RMT of 1.2 bohr is quite small already. Is it for a very light element? Could you give more details about the structure? It will be easier to help you. Here, the present problem could be related to an error in the structure file. Regards Xavier On 04/23/2012 02:48 AM, qwef fwefwe wrote: > Dear and Respected Wien2k users > During first cycle of optimization the fallowing error appears > > Error in LAPW1 > 'NN' - overlapping spheres > 'NN' - RMT( 1)=2.2 AND RMT( 3)=1.2 > 'NN' - SUMS TO 3.4 GT NNN-DIST= 3.33304 > > > It is worthy to note that same structure file is running succescfully > for GGA/LDA . I tried to adjust the RMT values but still the same > error appears. I have used RMT values of 2.2, 1.6 and 1.2 for the > first ,second and third atom respectively . Kindly guide me to > overcome this problem > > Thank you all > > > ___ > 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/20120423/d170cd13/attachment.htm>
[Wien] Re :structure file runs without error on SCF but same structure file gives error on optimization
Better not what atom has a size of 1 Bohr's radius ? Better check youre structure. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "kahal larbi [kahal_l at yahoo.fr] Gesendet: Montag, 23. April 2012 08:39 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Re :structure file runs without error on SCF but same structure file gives error on optimization Reduce RMT !!! Best Regards
[Wien] DOS at gamma point
Dear Prof. Blaha and users I have calculated DOS and band structure, but How can I calculate the DOS at the Gamma point?? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120423/24bacec8/attachment.htm>
[Wien] Segmentation Fault Running Spaghetti
Hi again, I am trying to run a bandstructure calculation and immediately receive a segmentation fault error when running x spaghetti. I am using w2web. lapw1 -band, as run through w2web, completes with no error. The exact error message: Commandline: x spaghetti Program input is: "" Segmentation fault 0.064u 0.020s 0:00.25 32.0% 0+0k 0+2io 0pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed Perhaps this issue is related to the errors I was receiving previously with lapw0,1,2 as this is being run on a Mac Pro under Mac OS 10.7. I saw a few posts about seg faults encountered running spaghetti, but none of them seem to resolve the issue. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca
