Re: [Wien] force optimisation for a high symmetry direction

Thank you so much Sir. On Tue, May 23, 2017 at 3:02 AM, Laurence Marks wrote: > If you have a structure with high symmetry such that the atom > positions are not variables, then you do not relax the positions. > > Do not change one unless you have a really good

Re: [Wien] force optimisation for a high symmetry direction

If you have a structure with high symmetry such that the atom positions are not variables, then you do not relax the positions. Do not change one unless you have a really good physical reason, otherwise GIGO. On Mon, May 22, 2017 at 4:06 PM, fatima DFT wrote: > Dear Dr.

[Wien] force optimisation for a high symmetry direction

Dear Dr. Tran, I just finished the calculation for structure relaxation using: min -j 'runsp_lapw -p -ec 0.0001 -cc 0.001 -i 800 -fc 2 -NI' at the output it seems to me that my structure converses without any problem but in job file I see an error: and I am getting below message: Image

Re: [Wien] kpoint optimization

A NxNxN mesh in WIEN2k is maybe not exactly the same as a NxNxN mesh in QE. On Monday 2017-05-22 21:47, fatima DFT wrote: Date: Mon, 22 May 2017 21:47:41 From: fatima DFT Reply-To: A Mailing list for WIEN2k users To: A Mailing list for

Re: [Wien] kpoint optimization

Thank you Sir, I could not understand the reply completely. Please make it little easy up to level of a DFT beginner. What I supposed to do is: use a 2x2x2 mesh in QE and go to higher mesh till I get desired accuracy in ENE or DIS conversance. Suppose I got the 8x8x8 mesh where my conversance

Re: [Wien] kpoint optimization

Yes if the QE and WIEN2k k-meshes are exactly the same. They may differ because of an applied shift for instance. This may be more difficult for metals because of the different treatment close to the Fermi energy (smearing vs. Tetrahedron), but maybe this is not that crucial. On Monday

[Wien] kpoint optimization

Dear Wien2k users, Is it possible that we optimize the number of k-point using Quantum espresso and then use optimized mesh in Wien2k? Warm regards Fatima ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Optical properties of half-metals

 Dear Prof. Karel, Thank you very much for the reply and help!  I have done the same calculations as you suggested, but when I try to plot them in xmgrace separately for spin-up and spin-down channel I fail to get the two separate independent plots. Although the same can

Re: [Wien] Optical properties of half-metals

Sure. That's what you normally do as long as you don't include SO interaction. ... x optic -c -up x joint -up x kram -up And then you get case.epsilonup Repeat the same with switches -dn and get case.epsilondn These two (permittivities) have to be added up to get what you measure e.g.

Re: [Wien] Import error, no module named numpy

The Traceback error message is from python. Its trying to do what berrypi tells it to do, so module berrypi is found and probably installed ok. However, berrypi wants python to import numpy - and that is not found. Most probably something went wrong when you installed numpy (or

[Wien] wien2k workshop, registration open

Dear Wien2k users, As announced previously, this year the traditional WIEN2k-workshop will be held from 18. - 22. Sept. 2017 at the TU Vienna, Austria. Registration is now open (see http://www.wien2k.at) In order to allow many of you to participate, we have tried to make the registration