dear Youssef 1) starting_magnetization(1) = 3 ..?? must be between 0 to 1, read the QE manual 2) diagonalization='cg' try with "david", is faster that "cg" 3) why ion_dynamics = 'damp' , try with default "bfgs" 4) try to use US pseudos, an converge the "ecutwfc" value
Best Arles V. Gil Rebaza Instituto de Fisica La Plata La Plata - Argentina 2015-07-11 6:43 GMT-03:00 YousafMasood <[email protected]>: > Dear Youssef, > > Sorry for late follow up. I was going through calculation so thought > should report success or failure. Calculation is still running. Suspecting > it will not converge. I reduce the convergence criteria. Kindly check the > modified input file after incorporating few advises from you and others. Is > there any way to reduce the computational time too in my case ? Many thanks > for your support and help. I am attaching iput file, Total energy, scf etc. > Kindly share your expert opinion. > > Masood Yousaf > > / > &system > ibrav= 0 > nat= 20, ntyp= 4 > nspin =2 > starting_magnetization(1) = 3 > ecutwfc =60.0 > occupations='smearing' > degauss=0.002 > smearing='mv', > / > &electrons > conv_thr=1.0D-9 > mixing_mode='plain' > & nbsp; scf_must_converge=.false. > mixing_beta=0.1D0 > diagonalization='cg' > ! electron_maxstep=400 > / > &ions > ion_dynamics = 'damp' > / > ! &cell > ! cell_dynamics = 'damp-w' > ! cell_factor = 10.1D0 > / > CELL_PARAMETERS {angstrom} > 4.9363447999999996 0.0000000000000000 0.0000000000000000 > 2.4681723999999998 4.2750000000000004 0.0000000000000000 > 0.0000000000000000 0.0000000000000000 24.0000000000000000 > ATOMIC_SPECIES > Ni 58.6934 Ni.pbe-mt_fhi.UPF > C 12.0111 C.pbe-mt_fhi.UPF > O 15.9994 O.pbe-mt_fhi.UPF > H 1.0079 H.pbe-mt_fhi.UPF > ATOMIC_POSITIONS {angstrom} > Ni 3.405403921 &nb sp; 3.130350917 14.125611319 > Ni &n! bsp;&nbs p; 4.629231951 2.413953476 11.993008972 > Ni 3.405335257 1.693362450 9.952775371 > Ni 5.875912644 3.121368147 14.007672166 > Ni 2.180126938 2.413095897 11.992165894 > Ni 5.873608812 1.692968740 9.939562247 > Ni 2.174105005 0.985635204 14.000549963 > Ni 3.403748259 0.271476931 11.980366231 > Ni 4.638154877 3.830367033 9.957550283 > Ni 4.637721775 0.985632002 14.002757397 > Ni 0.936925856 0.263591625 11.992128235 > Ni &nb sp; 7.109452037 3.829909532 9.959948515 > C 3.410796313 2.964670060 15.863641211 > O 3.491259539 2.778273408 16.996923216 > H 5.658836330 2.633353812 16.273547156 > H 6.240276767 2.196239539 16.454541239 > H 5.182202451 0.924687802 16.798637017 > H 4.870843632 0.455836653 17.307149238 > H 3.154834438 0.288028437 16.530522777 > H 2.698159980 -0.182844444 16.905529536 > K_POINTS {automatic} > 5 5 1 0 0 0 > > ! total energy   ; = &nb! sp;  ; -884.51570952 Ry > ! total energy = -884.51925115 Ry > ! total energy = -884.52294577 Ry > ! total energy = -884.52558122 Ry > ! total energy = -884.53718613 Ry > ! total energy = -884.52346777 Ry > ! total energy = -884.53779873 Ry > ! total energy = -884.53477074 Ry > ! total energy = -884.54152710 Ry > ! total energy = -884.54220774 Ry > ! total energy = -884.54456334 Ry > ! total energy = -884.54604077 Ry > ! total energy = -884.54809193 Ry > ! total energy = -884.55287347 Ry > ! total energy &nbs! p; = -884.55752065 Ry > ! total energy = -884.55912769 Ry > ! total energy = -884.56152035 Ry > ! total energy = -884.56460789 Ry > ! total energy = -884.56881765 Ry > ! total energy = -884.57155725 Ry > ! total energy = -884.57267502 R y > > ................................................................... > > Total force = 0.089496 Total SCF correction = 0.034628 > Total force = 0.197707 Total SCF correction = 0.162788 > Total force = 0.078250 Total SCF correction = 0.066883 > Total force = 0.101765 Total SCF correction = 0.035117 > Total force = 0.155583 Total SCF correction = 0.063486 > Total force = 0.300181 Total SCF correction = 0.002450 > Total forc! e =  ; 0.120349 Total SCF correction = > 0.012629 > Total force = 0.095108 Total SCF correction = 0.025083 > Total force = 0.030481 Total SCF correction = 0.012054 > Total force = 0.053816 Total SCF correction = 0.010666 > Total force = 0.056327 Total SCF correction = 0.015080 > Total force = 0.145837 Total SCF correction = 0.016311 > Total force = 0.173223 Total S CF correction = 0.007079 > Total force = 0.111422 Total SCF correction = 0.002340 > Total force = 0.027879 Total SCF correction = 0.001915 > Total force = 0.038896 Total SCF correction = 0.018196 > Total force = 0.053953 Total SCF correction = 0.009868 > Total force = 0.064131 Total SCF correction = 0.007218 > Total force = 0.062632 Total SCF correction = 0.010755 > & nbsp; Total force = 0.06! 8752&nbs p; Total SCF correction > = 0.028441 > Total force = 0.044486 Total SCF correction = 0.011410 > > ......................................................................................... > I also get these in different iterations > > c_bands: 4 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 3 eigenvalues not converged > > > > ------------ Original Message ------------ > *From :* "Youssef"<[email protected]> > *To :* [email protected] > *Subject :* Re: [Pw_forum] Convergence Problem for Ni111-3 layer system > *Date :* 2015/07/09 21:12 > > Dear Massoud, > > > If I was you, first thing I do is to minimize the electronic convergence > threshold to 1.0D-9 Ry, the calculated forces are simply wrong (>10x scf > Correction). > ! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6 which > isn't enough in your case. > > Youssef Aharbil, > Laboratory of Physics and Chemistry of Materials > Faculty of sciences Ben msik, Casablanca > Morocco > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------###
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