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Hello Xijun,<div><br></div><div>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:</div><div><br></div><div>from scale_h: not enough memory allocated for radial FFT; try restarting with a larger cell_factor. </div><div><br></div><div>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?</div><div><br></div><div>Regards</div><div><br></div><div>Elie <br><br><div>> 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> 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 after<br>> > 4 days of execution and without reaching the desired force threshold. 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 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 = '/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 =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></div></div> </div></body>
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