talpha beta wrote: > I'm having lots of trouble getting SCF convergence during a vc-relax > calculation. The first ~30 geometry relaxation steps will converge, > and then at some point, it doesn't reach convergence, and restarting > from there doesn't obtain convergence with a variety of input > parameters. I allow up to 400 steps for convergence; the calculation > gets close to energy convergence in the first ~40 steps and then > oscillates like this: > > > > total energy = -3730.97262054 Ry > total energy = -3730.97260717 Ry > total energy = -3730.97261229 Ry > total energy = -3730.97261830 Ry > total energy = -3730.97258457 Ry > total energy = -3730.97261372 Ry > total energy = -3730.97268144 Ry > total energy = -3730.97262740 Ry > total energy = -3730.97259749 Ry > total energy = -3730.97264306 Ry > total energy = -3730.97263999 Ry > total energy = -3730.97266124 Ry > total energy = -3730.97263072 Ry > total energy = -3730.97261754 Ry > total energy = -3730.97260856 Ry > total energy = -3730.97261221 Ry > total energy = -3730.97282659 Ry > total energy = -3730.97252377 Ry > total energy = -3730.97259997 Ry > total energy = -3730.97261600 Ry > total energy = -3730.97264186 Ry > total energy = -3730.97263070 Ry > total energy = -3730.97260955 Ry > total energy = -3730.97267593 Ry > total energy = -3730.97263180 Ry > total energy = -3730.97259580 Ry > total energy = -3730.97269934 Ry > total energy = -3730.97275706 Ry > total energy = -3730.97245909 Ry > total energy = -3730.97258422 Ry > total energy = -3730.97257852 Ry > total energy = -3730.97255901 Ry > total energy = -3730.97259179 Ry > total energy = -3730.97262199 Ry > total energy = -3730.97259627 Ry > total energy = -3730.97261363 Ry > total energy = -3730.97262780 Ry > total energy = -3730.97273314 Ry > total energy = -3730.97251796 Ry > total energy = -3730.97259430 Ry > total energy = -3730.97258802 Ry > total energy = -3730.97257319 Ry > total energy = -3730.97257817 Ry > total energy = -3730.97254693 Ry > total energy = -3730.97253977 Ry > total energy = -3730.97254394 Ry > total energy = -3730.97254471 Ry > total energy = -3730.97282186 Ry > total energy = -3730.97250548 Ry > total energy = -3730.97248482 Ry > total energy = -3730.97247040 Ry > total energy = -3730.97239243 Ry > total energy = -3730.97226787 Ry > total energy = -3730.97222104 Ry > total energy = -3730.97219271 Ry > total energy = -3730.97222772 Ry > total energy = -3730.97244430 Ry > total energy = -3730.97291917 Ry > total energy = -3730.97279625 Ry > total energy = -3730.97207455 Ry > total energy = -3730.97249466 Ry > total energy = -3730.97247870 Ry > total energy = -3730.97252112 Ry > total energy = -3730.97253986 Ry > total energy = -3730.97254804 Ry > total energy = -3730.97264250 Ry > total energy = -3730.97257019 Ry > total energy = -3730.97258495 Ry > total energy = -3730.97282802 Ry > total energy = -3730.97259481 Ry > total energy = -3730.97254903 Ry > total energy = -3730.97252576 Ry > total energy = -3730.97249424 Ry > total energy = -3730.97237618 Ry > total energy = -3730.97263210 Ry > total energy = -3730.97248594 Ry > total energy = -3730.97240941 Ry > total energy = -3730.97283533 Ry > total energy = -3730.97270373 Ry > total energy = -3730.97250770 Ry > total energy = -3730.97252933 Ry > total energy = -3730.97254547 Ry > total energy = -3730.97250286 Ry > total energy = -3730.97247847 Ry > total energy = -3730.97244537 Ry > total energy = -3730.97244642 Ry > total energy = -3730.97241718 Ry > total energy = -3730.97242648 Ry > total energy = -3730.97296957 Ry > total energy = -3730.97258207 Ry > total energy = -3730.97250996 Ry > total energy = -3730.97271424 Ry > total energy = -3730.97258977 Ry > total energy = -3730.97259733 Ry > total energy = -3730.97264651 Ry > total energy = -3730.97263695 Ry > total energy = -3730.97259491 Ry > total energy = -3730.97261988 Ry > total energy = -3730.97272206 Ry > total energy = -3730.97261538 Ry > total energy = -3730.97256870 Ry > total energy = -3730.97252499 Ry > total energy = -3730.97252092 Ry > total energy = -3730.97252172 Ry > total energy = -3730.97257641 Ry > total energy = -3730.97256721 Ry > total energy = -3730.97257116 Ry > total energy = -3730.97256679 Ry > total energy = -3730.97274213 Ry > total energy = -3730.97253146 Ry > total energy = -3730.97249600 Ry > total energy = -3730.97250428 Ry > total energy = -3730.97254304 Ry > total energy = -3730.97256978 Ry > total energy = -3730.97273656 Ry > total energy = -3730.97248342 Ry > total energy = -3730.97240302 Ry > total energy = -3730.97243408 Ry > total energy = -3730.97241248 Ry > total energy = -3730.97238562 Ry > total energy = -3730.97251359 Ry > total energy = -3730.97247234 Ry > total energy = -3730.97264369 Ry > total energy = -3730.97259674 Ry > total energy = -3730.97266736 Ry > total energy = -3730.97257325 Ry > total energy = -3730.97247542 Ry > total energy = -3730.97252150 Ry > total energy = -3730.97248097 Ry > total energy = -3730.97246945 Ry > total energy = -3730.97253380 Ry > total energy = -3730.97255385 Ry > total energy = -3730.97254624 Ry > total energy = -3730.97277355 Ry > total energy = -3730.97261952 Ry > total energy = -3730.97255316 Ry > total energy = -3730.97253355 Ry > total energy = -3730.97247700 Ry > total energy = -3730.97253033 Ry > total energy = -3730.97247318 Ry > total energy = -3730.97244662 Ry > total energy = -3730.97246907 Ry > total energy = -3730.97244103 Ry > total energy = -3730.97306304 Ry > total energy = -3730.97245649 Ry > total energy = -3730.97247788 Ry > total energy = -3730.97281807 Ry > total energy = -3730.97269524 Ry > total energy = -3730.97274703 Ry > total energy = -3730.97267068 Ry > total energy = -3730.97251186 Ry > total energy = -3730.97245086 Ry > total energy = -3730.97258230 Ry > > I input a starting_magentization value close to the converged values > from previous runs > I increase the number of bands (nbnd) to well above #electrons/2 > diagonalization = 'cg' or 'david' > electron_maxstep = 400 > mixing_mode = 'plain' or 'local-TF' > mixing_beta = as low as 0.05 > > what are the other tricks/tips to obtain convergence? > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum Wouldn't you just increase etot_conv_thr (in &control namelist) to some larger value? The total energy is high enough so the oscillation at the level of 1e-8 of the absolute value may be due to the calculation errors.
M. V. Kondrin _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
