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