[Pw_forum] graphite cell optimization failed

Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > Mehmet Topsakal (Ph.D. Student) > UNAM-Institute of Materials Science and Nanotechnology. > Bilkent University. 06800 Bilkent, Ankara/Turkey > T

[Pw_forum] Fwd: compiling QE 4.3a

clib.a ../iotk/src/libiotk.a -llapack -latlas / > Volumes/Work/espresso-4.3a/lapack-3.2/lapack.a -latlas > Undefined symbols: > "___intel_sse2_strlen", referenced from: > _get_md5 in clib.a(md5_from_file.o) > _file_md5_ in clib.a(md5_from_file.o) &

[Pw_forum] compiling QE 4.3a

w] Error 2 Thanks for your help Alain Alain ALLOUCHE Physique des Interactions Ioniques et Moleculaires CNRS / Universite de Provence Campus Saint Jerome Service 242 email: Alain.Allouche at univ-provence.fr

[Pw_forum] XSpectra on graphite slab

your Subject line so it is more specific >> than "Re: Contents of Pw_forum digest..." >> >> >> Today's Topics: >> >> 1. Re: XSpectra on graphite slab (Paolo Giannozzi) >> 2. Re: norm conserving Ti pseudopotential (Nicola Marzari) >&g

[Pw_forum] XSpectra on graphite slab

one? I cannot understand regards Alain Le 16 mars 11 ? 23:12, Paolo Giannozzi a ?crit : > On Mar 16, 2011, at 16:22 , Alain Allouche wrote: > >> Can somebody explain me the curious behavior of pw.x accepting Ch >> on diamond and not on graphite, and this "Wrong xiabs!!!

[Pw_forum] XSpectra on graphite slab

sites.google.com/site/dft4nano/ > 250 Duffield Hall > Cornell Nanoscale Facility (CNF) > Ithaca, NY 14853 > stewart (at) cnf.cornell.edu > (607) 255-2856 > > > > On 3/16/2011 11:22 AM, Alain Allouche wrote: >> Dear Espressionists, >> I tried to run the diamond

[Pw_forum] XSpectra on graphite slab

ng Ch on diamond and not on graphite, and this "Wrong xiabs!!!" ?? Thank you in advance Dr. Alain ALLOUCHE Physique des Interactions Ioniques et Moleculaires CNRS / Universite de Provence Campus Saint Jerome Service 242 Avenue de l'Escadrille Normandie-Niemen 13397 Marseille Cedex 20

[Pw_forum] PWscf and highly parallel machines

I wonder if somebody have the experience of PW codes running on highly parallel machines like in those of the DEISA supercomputing grid, are the codes like pw.x supporting such an environment ? Thanks a lot

[Pw_forum] projwfc.x

Dear all, Running PROJWFC I often get the message: %% from davcio : error #10 i/o error in davcio %% although

[Pw_forum] (no subject)

Dear all, I am trying to perform a temperature rescaling MD with PWscf ion_dynamics = 'verlet' ion_temperature = 'rescaling' tempw = 500.0 nraise = 1 tolp = 1.d-8 wfc_extrapolation = 'first_order' / The starting temperature is correct but it decreases very rapidly 358: