Hi, You are right. Tests should be done. I was suggesting "start" from gamma k-points to make a quick relaxation. After this, relaxation with larger k-points could be followed if necessary.
Regards, Xijun On Thu, Sep 8, 2011 at 7:35 PM, WF <windbellklbh at gmail.com> wrote: > Is it good enough to relax an arbitrary system with only gamma k-points? I > thought it is necessary to do some test with k-points as this effect change > from system to system. In my experience, more k-points is necessary for a > metal-like system, i.e. graphene. > > Best regards, > > Wu, F > >> Date: Thu, 8 Sep 2011 11:12:24 -0400 >> From: xijunw at gmail.com >> To: pw_forum at pwscf.org >> Subject: Re: [Pw_forum] problems with vc-relax >> >> On Thu, Sep 8, 2011 at 10:26 AM, Elie Moujaes >> <elie.moujaes at hotmail.co.uk> wrote: >> > Hello Xijun, >> >> Hello Elie, >> >> > I did not send the e-mail twice intentionally. There was a problem with > my >> > e-mail and it kept giving me an error about problems with Windows hotmai >> > hence why it was sent twice without me knowing except now when I opened > my >> > e-mail so I apologize for that. Also I wont include blank lines in the > input >> > file either. ?Back to my calculations, I have restarted the > calculations, it >> > went fine at first but then I got the error: >> > from scale_h: not enough memory allocated for radial FFT; try restarting >> > with a larger cell_factor. >> >> Check the manual for definition of cell_factor. The default value is >> 1.2, you could try a larger value. >> >> What's your new K_POINTS setting? Since you are relax the system, I >> suggest you start from: >> >> ? ? ?K_POINTS {gamma} >> >> This will far faster. and need far less memory. >> >> > Another simple question: I realized when I restarted everything that the >> > positions of the atoms were the initial ones even before starting the >> > relaxation process where as the k-points used were the NEW ones. Is that >> > normal? or should I have substituted the the C atoms positions by the > most >> > recent ones then restart again? >> >> Yes, restart again with NEW ATOMIC_POSITIONS and "restart_mode= > 'from_scratch' " >> >> Regards, >> ?- Xijun >> >> > Regards >> > Elie >> > >> >> Date: Wed, 7 Sep 2011 16:20:49 -0400 >> >> From: xijunw at gmail.com >> >> To: pw_forum at pwscf.org >> >> Subject: Re: [Pw_forum] problems with vc-relax >> >> >> >> Hi, Elie, >> >> >> >> Please do not repeat sending the same message to the mail list. Also, >> >> people will be more happy to help you if you keep your mail neat by >> >> removing all the unnecessary blank lines in the input file. >> >> >> >> Regards, >> >> Xijun >> >> >> >> On Wed, Sep 7, 2011 at 3:28 PM, Elie Moujaes > <elie.moujaes at hotmail.co.uk> >> >> wrote: >> >> > Dear all, >> >> > >> >> > >> >> > >> >> > I am relaxing a 60 atom supercell (graphene grain boundary) to make > the >> >> > total force on atoms mainly 0.001 Ry/au. However the vc-relax stopped >> >> > after >> >> > 4 days of execution and without reaching the desired force threshold. >> >> > The >> >> > following output was obtained : >> >> > >> >> > >> >> > >> >> > 1st relaxation process: >> >> > >> >> > >> >> > >> >> > Total force 0.091 ? Pressure =- 114.1 kbar >> >> > >> >> > >> >> > >> >> > 2nd relaxation process: >> >> > >> >> > >> >> > >> >> > total force 0.1 ? Pressure = -55 kbar >> >> > >> >> > >> >> > >> >> > (new enthalpy < old enthalpy) >> >> > >> >> > >> >> > >> >> > 3rd process: >> >> > >> >> > >> >> > >> >> > total force = 0.058 ? pressure = -11 kbar >> >> > >> >> > >> >> > >> >> > Then in the 4th process, calculations stopped. Here are the last few >> >> > lines >> >> > of the output: >> >> > >> >> > >> >> > >> >> > iteration # ?2 ? ? ecut= ? ?36.75 Ry ? ? beta=0.30 >> >> > ? ? ?Davidson diagonalization with overlap >> >> > ? ? ?c_bands: ?5 eigenvalues not converged >> >> > ? ? ?c_bands: ?1 eigenvalues not converged >> >> > ? ? ?c_bands: ?3 eigenvalues not converged >> >> > ? ? ?c_bands: ?1 eigenvalues not converged >> >> > ? ? ?c_bands: ?4 eigenvalues not converged >> >> > ? ? ?c_bands: ?4 eigenvalues not converged >> >> > ? ? ?c_bands: ?4 eigenvalues not converged >> >> > ? ? ?c_bands: ?4 eigenvalues not converged >> >> > ? ? ?c_bands: ?5 eigenvalues not converged >> >> > ? ? ?c_bands: ?5 eigenvalues not converged >> >> > ? ? ?c_bands: ?2 eigenvalues not converged >> >> > ? ? ?c_bands: ?2 eigenvalues not converged >> >> > ? ? ?ethr = ?2.90E-04, ?avg # of iterations = 17.6 >> >> > >> >> > ? ? ?negative rho (up, down): ?0.132E-01 0.000E+00 >> >> > >> >> > ? ? ?total cpu time spent up to now is 382283.13 secs >> >> > >> >> > ? ? ?total energy ? ? ? ? ? ? ?= ? ?-676.77947904 Ry >> >> > ? ? ?Harris-Foulkes estimate ? = ? ?-676.82846513 Ry >> >> > ? ? ?estimated scf accuracy ? ?< ? ? ? 0.17363554 Ry >> >> > >> >> > ? ? ?iteration # ?3 ? ? ecut= ? ?36.75 Ry ? ? beta=0.30 >> >> > ? ? ?Davidson diagonalization with overlap >> >> > ? ? ?c_bands: ?1 eigenvalues not converged >> >> > ? ? ?c_bands: ?1 eigenvalues not converged >> >> > ? ? ?c_bands: ?2 eigenvalues not converged >> >> > ? ? ?c_bands: ?3 eigenvalues not converged >> >> > >> >> > >> >> > >> >> > The input of the vc-relax is: >> >> > >> >> > >> >> > >> >> > &control >> >> > >> >> > ? ? prefix='GBphonon', >> >> > >> >> > ? ? calculation='vc-relax', >> >> > >> >> > ? ? restart_mode='from_scratch', >> >> > >> >> > ? ? tstress=.true., >> >> > >> >> > ? ? tprnfor=.true, >> >> > >> >> > ? ? pseudo_dir = >> >> > '/exp/home/caiapo/emoujaes/espresso/espresso-4.3/Pseudo/', >> >> > >> >> > ? ? outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/', >> >> > >> >> > >> >> > >> >> > ?/ >> >> > >> >> > ?&system >> >> > >> >> > ? ? ibrav= 0, celldm(1) =1.889725989, nat=60, ntyp= 1, ecutwfc >> >> > =36.749309, >> >> > occupations='smearing', smearing='mp',degauss=0.01 >> >> > >> >> > / >> >> > >> >> > ?&electrons >> >> > >> >> > ? ? conv_thr=1.D-6, >> >> > >> >> > ? ? mixing_beta=0.3D0, >> >> > >> >> > ? ? diago_david_ndim=2, >> >> > >> >> > >> >> > >> >> > ?/ >> >> > >> >> > >> >> > >> >> > &ions >> >> > >> >> > ?ion_dynamics='bfgs' >> >> > >> >> > >> >> > >> >> > / >> >> > >> >> > $cell >> >> > >> >> > cell_dynamics='bfgs', >> >> > >> >> > >> >> > >> >> > / >> >> > >> >> > >> >> > >> >> > CELL_PARAMETERS (alat) >> >> > >> >> > ? 24.064488464 ? 0.000772242 ? 0.000000000 >> >> > >> >> > ? ?0.000000000 ? 6.503051170 ? 0.000000000 >> >> > >> >> > ? ?0.000000000 ? 0.000000000 ? 8.470514812 >> >> > >> >> > >> >> > >> >> > >> >> > >> >> > ATOMIC_SPECIES >> >> > >> >> > ?C ?12.0107 ?C.blyp-mt.UPF >> >> > >> >> > >> >> > >> >> > ATOMIC_POSITIONS (angstrom) >> >> > >> >> > C ? ? ?-11.330758616 ?-3.527803203 ? 0.000000000 >> >> > >> >> > C ? ? ?-10.659793092 ?-1.160339161 ? 0.000000000 >> >> > >> >> > C ? ? ?-12.039843315 ?-7.112619698 ? 0.000000000 >> >> > >> >> > C ? ? ?-12.041158182 ?-5.732701936 ? 0.000000000 >> >> > >> >> > C ? ? ?-10.941089654 ?-4.881442842 ? 0.000000000 >> >> > >> >> > ...... >> >> > >> >> > >> >> > >> >> > Please can anyone advice me on this? Shall I start with the new >> >> > configuration and start relaxing again? >> >> > >> >> > >> >> > >> >> > Regards >> >> > >> >> > >> >> > >> >> > Elie Moujaes >> >> > >> >> > University of Nott >> >> > >> >> > University Park >> >> > >> >> > NGT 3RD >> >> > >> >> > >> >> > >> >> > _______________________________________________ >> >> > Pw_forum mailing list >> >> > Pw_forum at pwscf.org >> >> > http://www.democritos.it/mailman/listinfo/pw_forum >> >> > >> >> > >> >> >> >> >> >> >> >> -- >> >> Dept. of Chem and Biochem, Concordia University >> >> 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) >> >> Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 >> >> _______________________________________________ >> >> Pw_forum mailing list >> >> Pw_forum at pwscf.org >> >> http://www.democritos.it/mailman/listinfo/pw_forum >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> > >> >> >> >> -- >> Dept. of Chem and Biochem, Concordia University >> 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) >> Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > ----------------------------------------------------------- > Wu, F > College of Chemistry and Molecular Engineering, Peking University > ---------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dept. of Chem and Biochem, Concordia University 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23