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 runsI increase the number of bands (nbnd) to well above
#electrons/2diagonalization = 'cg' or 'david'electron_maxstep = 400mixing_mode
= 'plain' or 'local-TF'mixing_beta = as low as 0.05
what are the other tricks/tips to obtain convergence?
--- Begin Message ---
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 runsI increase the number of bands (nbnd) to well above
#electrons/2diagonalization = 'cg' or 'david'electron_maxstep = 400mixing_mode
= 'plain' or 'local-TF'mixing_beta = as low as 0.05
what are the other tricks/tips to obtain convergence?
--- End Message ---
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