[Pw_forum] NEB for crystals
Dear colleagues, I would like to calculate energy barrier(s) using neb.x provided as a part of espresso-5.0.3. From the example01 it is perfectly clear how to automate the process for isolated molecules (where individual images are characterized by varied atomic positions but fixed cell dimensions). My question is whether it is possible to similarly automate the process for phase changes in solids (where individual images are characterized by varied cell dimensions). Thanks a lot, Jiri Houska, University of West Bohemia -- doc. Ing. Jiri Houska, Ph.D. Department of Physics Faculty of Applied Sciences University of West Bohemia Univerzitni 22 30614 Plzen Czech Republic
[Pw_forum] Partial temperatures
Hello, please let me have one more question on cp.x. I noticed that when running a MD run (starting with zero velocities and far-from-equilibrium amorphous structure) using cp.x and nose thermostats, there are VERY different partial temperatures for individual kinds of atoms. This happens even when using an individual thermostat for each atom kind (nhptyp = 1). Please is there a known reason for that? Total temperature as well as nose controlling of energy of electrons are OK. Thanks a lot! Jiri Houska Department of Physics University of West Bohemia
[Pw_forum] lelfield
Thanks - so it is necessary to optimize the wavefunction before relax WITH LELFIELD. Works now. Thanks again, Jiri Quoting Paolo Giannozzi : > Did you read examples/example31/README ? > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] lelfield
Dear Lorenzo, thanks for the answer. The relaxation is from scratch (not restarted), QE 4.0.3, running on cluster consisting of quadcore Xeon E5472 (3 GHz, 12 MB cache), happened for both (1) fixed occupations [used originally for material with a band gap] and (2) cold smearing. Thanks for now, Jiri Quoting Lorenzo Paulatto : > In data 21 ottobre 2009 alle ore 10:17:34, Jiri Houska > ha scritto: >> I have >> permissions and disc quota, the only thing which changed are the 5 >> lines above. > > Dear Jiri, > the information you provide is clearly not enough to give you any > advice... but I can ask you a couple of questions: > 1) after adding the electric field via Berry-phase did you restarted the > calculation from scratch? > 2) which hardware are you using? > 3) which version of QE are you using? > 4) are you using any kind of smearing for occupations? > > cheers > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
[Pw_forum] lelfield
Dear users, (1) I successfully performed a relax calculation (gamma point only) on a 64-atom amorphous system. (2) After introducing an electric field: lelfield=.true., gdir=1, nppstr=1, nberrycyc=1, ... efield=0.0001, (same directory, from scratch), I experienced the famous problem " from davcio : error # 10 error while reading from file". Yes, I now that it has been posted many times but for my life I do not see a solution in the answers: the problem is reproducible, I have permissions and disc quota, the only thing which changed are the 5 lines above. When trying " disk_io='low' ", the error changed from davcio to " from h_epsi_her : error #256 error in zgefa " Thanks for an advice, Jiri Houska University of West Bohemia, Czech Republic
[Pw_forum] smearing at zero K
Hello, a simple question, but I want to be sure about that: when running a wavefunction optimization for a metal at zero K, should the result be the same with (1) occupations smearing & practically-zero degauss and with (2) occupations fixed? (I understand that using of smearing improves speed of the convergence, but that is not the question.) Thanks, Jiri Houska Ecole Polytechnique de Montreal
