[Pw_forum] structure oscillating with vc-md
Dear QE users, Will you please do me a favor and take a look at my input file, below. The total energy and force do not converge and keep oscillating... I have tried different dt (between 20-70) and wmass, and still not able to relax the structure Any comment on my the input_cards here (k-point,ecut,pp,conv...?) Many thanks calculation = 'vc-md' pseudo_dir = './' outdir = './' prefix = 'dt20' tstress = .true tprnfor = .true nstep = 100 dt = 20 / ibrav = 12 celldm(1) = 8.3147 celldm(2) = 1.3 celldm(3) = 1.4772 celldm(4) = -0.260 nat = 16 ntyp= 2 ecutwfc = 85 ecutrho = 1100 input_dft = 'pbesol' nosym = .true / conv_thr= 1.0D-9 / pot_extrapolation='second-order' wfc_extrapolation='second-order' ion_temperature = 'rescaling' tempw = 300 / press = 0 cell_dynamics = 'w' wmass = 4.2 / ATOMIC_SPECIES B 10.811B.pbe-n-van.UPF H 1.00794 H.pbe-van_bm.UPF ATOMIC_POSITIONS crystal B0.005259620 0.145596712 0.040564862 H -0.199830030 0.176142715 0.150841828 H0.217291388 0.312290957 -0.013967013 H0.124960907 -0.022012847 0.122883862 B -0.005259620 -0.145596712 -0.040564862 H0.199830030 -0.176142715 -0.150841828 H -0.217291388 -0.312290957 0.013967013 H -0.124960907 0.022012847 -0.122883862 B0.494739818 0.354404554 0.540568678 H0.699828966 0.323861788 0.650847745 H0.282707973 0.187708799 0.486039576 H0.375038882 0.522017144 0.622882523 B0.505260182 0.645595446 0.459431322 H0.300171034 0.676138212 0.349152255 H0.717292027 0.812291201 0.513960424 H0.624961118 0.477982856 0.377117477 K_POINTS automatic 8 8 8 0 0 0 -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/674c7ac9/attachment.htm
[Pw_forum] Fermi energy from scf calculation
Dear Tram, ? For you to get fermi energy from your scf calculation, you need to set you 'occupation=smearing', and they the type of smearing you want to use follow with 'degauss value'. With all this in place you will get the fermi? energy. Regards, ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: Tram Bui <tram...@u.boisestate.edu> To: PWSCF Forum Sent: Thursday, October 27, 2011 11:05 PM Subject: [Pw_forum] Fermi energy from scf calculation Dear Everyone, I have told that the scf calculation would give out the Fermi energy, Ef,?of?a material?system. I have done some nscf, relax and vc-relax calculations for the same material?as well. I was able to obtain the Ef on other calculation but not on the scf calculation. would you give me some information on why it was the case? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/95044750/attachment-0001.htm
[Pw_forum] starting charge 209.99992, renormalised to 240.00000
On Oct 27, 2011, at 14:04 , Eduardo Ariel Menendez Proupin wrote: > I am calculating for fcc C60 I am puzzled by the message > starting charge 209.2, renormalised to 240.0 The atomic (pseudo-)charge density that one finds in the pseudopotential file is typically produced during the PP generation procedure, for the reference electronic configuration. Apparently it wasn't the neutral one in your case: 210/60=3.5. It shouldn't be a problem, though, since it is used only to start the scf procedure and for no other purpose. If it is, you can "borrow" the charge density from another PP file (field ), but notice that the radial grid must be exactly the same P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Fermi energy from scf calculation
Dear Everyone, I have told that the scf calculation would give out the Fermi energy, Ef, of a material system. I have done some nscf, relax and vc-relax calculations for the same material as well. I was able to obtain the Ef on other calculation but not on the scf calculation. would you give me some information on why it was the case? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/987ad81b/attachment.htm
[Pw_forum] Raman spectra calculatio using QE
If you are using K_POINTS gamma in scf but still wanna use ph.x for further calculaiton, why not try changing K_POINTS gamma to: K_POINTS 1 0.0 0.0 0.0 Or, you can using phcg.x as the follower of K_POINTS gamma case. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-27 04:36:00,wumindt2 wrote: Dear All, Is there anyone have done Raman spectra using QE? I tried to run the SiH4 example which could be downloaded from the QE website. The process i did is very simple, after scf calculation using the defalt sih4.scf.in file, i ran the sih4.nm.in file using ph.x. But i got an error as " cannot start from pw.x data file using Gamma-point tricks". So what's wrong with my calculation? Thanks for any help! Best regards, Min WU -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/aaff2516/attachment.htm
[Pw_forum] A problem on GIPAW calculations
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[Pw_forum] starting charge 209.99992, renormalised to 240.00000
Hi, I am calculating for fcc C60 I am puzzled by the message starting charge 209.2, renormalised to 240.0, th this is with the pseudopotential C.pbe-mt_gipaw.UPF. The difference between 209 and 240 looks a bit too great, it does not depend on the cutoff. in contrast, using with C.pbe-rrkjus.UPF starting charge 239.99684, renormalised to 240.0 Is this difference of charges a problem? Can this pseudpotential be used for ground state calculations ? -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez "*Padece, espera y trabaja para gentes que nunca conocer? y que a su vez padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices, pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n que le es otorgada. Pero la grandeza del hombre est? precisamente en querer mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay grandeza que conquistar, puesto que all? todo es jerarqu?a establecida, inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio, reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar su grandeza, su m?xima medida en el Reino de este Mundo*". Alejo Carpentier, El reino de este mundo, (1949). Translate from spanish here http://translate.google.com/?hl==UTF-8==es=en -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/db57b024/attachment.htm
[Pw_forum] A problem on GIPAW calculations
Dear Sung Chul Jung, > A fact that the Li15Si4 system is metallic seems to be related to the > problem but I am not sure. GIPAW for metals is not implemented yet. Would you like to be the one implementing? Contact us :) best, emine kucukbenli, phd student, sissa, italy
[Pw_forum] Raman spectra calculatio using QE
Dear All, Is there anyone have done Raman spectra using QE? I tried to run the SiH4 example which could be downloaded from the QE website. The process i did is very simple, after scf calculation using the defalt sih4.scf.in file, i ran the sih4.nm.in file using ph.x. But i got an error as " cannot start from pw.x data file using Gamma-point tricks". So what's wrong with my calculation? Thanks for any help! Best regards, Min WU -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/37850f5b/attachment.htm
