[Wien] Magnetic order with hybrids and DFT+U
Dear All, I am considering calculations of magnetic order in transition metal anion compounds. Is anyone aware of cases where DFT+U predicts the wrong magnetic order compared to experiment, but where hybrids predict correctly? Thank you, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111005/07c7448a/attachment.htm
[Wien] Problem with SO calculations
Unknown Unknown Unknown libc.so.6 003313E1D994 Unknown Unknown Unknown lapw2c 00403BF9 Unknown Unknown Unknown stop error At first, I have done SCF-cycle without SO. Than I've used initso_lapw. And after that I've tryed to run SCF-cycle with SO. But again and again I have got this error. It would be great, if someone could help me. case.in1, case.in2c, case.inso files are in attachements. I can send other files if necessary. Thanks in advance. -- Best regards, Irina Shikhman ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Best regards, Irina Shikhman -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111005/6be56061/attachment.htm
[Wien] Eigenvalue mix-up - large unit cells
Dear WIEN2K users: Has anyone else experienced an apparent bug in WIEN (I am using WIEN_2010), which seems to occur only for fairly large unit cells (nelectron ~ 400), where eigenvalues are not properly sorted in spaghetti and other programs - this leads to bands that are terribly jagged rather than smooth? Similar problems show up in the case.energy_1, energy_2,( when these files are gathered together) when lapw1 is run in parallel, so this appears to be an lapw1 bug rather than spaghetti. Thanks in advance - David Parker
[Wien] Eigenvalue mix-up - large unit cells
I have not run spaghetti at these sizes, but have done many other larger calculations so this is not a lapw1 bug. On Oct 5, 2011 7:45 PM, Parker, David S. parkerds at ornl.gov wrote: Dear WIEN2K users: Has anyone else experienced an apparent bug in WIEN (I am using WIEN_2010), which seems to occur only for fairly large unit cells (nelectron ~ 400), where eigenvalues are not properly sorted in spaghetti and other programs - this leads to bands that are terribly jagged rather than smooth? Similar problems show up in the case.energy_1, energy_2,( when these files are gathered together) when lapw1 is run in parallel, so this appears to be an lapw1 bug rather than spaghetti. Thanks in advance - David Parker ___ 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/20111005/2d63ab54/attachment.htm
