I understand the implementation of VdW functionals in the linear-response codes is presently under way. SB
On Jul 26, 2011, at 10:39 PM, Guntram Schmidt wrote: > :( > > So there is no chance to get the free energy of molecular crystals > calculated, as there is always some phonon-code needed for the > vibrational contribution? > > Or are there any detour ideas? > > Thanks, > Guntram > > > Am 26.07.2011 21:57, schrieb Emine Kucukbenli: >> Guntram, >> Phonons with vdW-DF is not implemented yet. >> emine kucukbenli, phd student, sissa, italy >> >> >> Quoting Guntram Schmidt <guntram.schmidt at chemie.uni-halle.de>: >> >>> Dear All, >>> >>> I'm trying to adopt the working SiH4-example for phonon calculations >>> (http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html) >>> to my molecular crystal. >>> >>> phcg.x crashes with >>> >>> ERROR: 0031-250 task 0: Segmentation fault >>> >>> using differing compiled versions of QE (with and without >>> essl/lapack-combinations)... >>> >>> The input file is: >>> ----------------------------------- >>> Normal modes for SiH4 >>> &inputph >>> tr2_ph=1.0d-14, >>> prefix='i2t0480.xyz.42.168', >>> outdir='/gpfs/home/aasfu/tmp/i2t0480.xyz.42.168/', >>> amass(1)=30.973762, >>> amass(2)=15.9994, >>> amass(3)=14.00679, >>> amass(4)=12.011, >>> amass(5)=1.00794, >>> epsil=.true., >>> trans=.true., >>> asr=.true. >>> fildyn='i2t0480.xyz.scf.42.rpb-nc.UPF.dyn' >>> / >>> 0.0 0.0 0.0 >>> ------------------------------------- >>> having done a successful scf-calculation on the referenced system (what >>> are the files needed as input by phcg.x?). >>> >>> The output file finished abruptly after: >>> ------------------------------------- >>> Stick Mesh >>> ---------- >>> nst = 3369, nstw = 846, nsts = 3369 >>> n.st n.stw n.sts n.g n.gw n.gs >>> min 6737 1691 6737 495721 61939 495721 >>> max 6737 1691 6737 495721 61939 495721 >>> 6737 1691 6737 495721 61939 495721 >>> >>> >>> Check: negative/imaginary core charge= -0.000007 0.000000 >>> >>> >>> >>> --------------------------------------------------------------------------------- >>> >>> Carrying out vdW-DF run using the following parameters: >>> >>> Nqs = 20 Nr_points = 1024 r_max = 100.000 >>> q_mesh = 0.00001000 >>> 0.04494208 >>> 0.09755937 >>> 0.15916263 >>> 0.23128650 >>> 0.31572767 >>> 0.41458969 >>> 0.53033537 >>> 0.66584808 >>> 0.82450364 >>> 1.01025438 >>> 1.22772762 >>> 1.48234092 >>> 1.78043706 >>> 2.12944203 >>> 2.53805004 >>> 3.01644009 >>> 3.57652955 >>> 4.23227104 >>> 5.00000000 >>> >>> Gradients computed in Reciprocal space >>> >>> >>> --------------------------------------------------------------------------------- >>> >>> >>> >>> Any ideas what's wrong? >>> I gave the calculation 12GB of memory for 196 atoms - this should be >>> enough, shoudn't it be? >>> >>> Thanks, >>> Guntram >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> ---------------------------------------------------------------- >> SISSA Webmail https://webmail.sissa.it/ >> Powered by Horde http://www.horde.org/ >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110727/b8cde6e6/attachment-0001.htm
