[Pw_forum] NEB for crystals

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

[Pw_forum] Partial temperatures

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] lelfield

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 no

[Pw_forum] lelfield

ove. 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

peed of the convergence, but that is not the question.) Thanks, Jiri Houska Ecole Polytechnique de Montreal