Hello Xijun, 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. 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? 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/48c181bd/attachment-0001.htm
