:( 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/ > >
