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Problems with MD restart and rmm-diisv Date: 2021/08/02 21:55 Name: Pavel Ondracka   <pavel.ondracka@email.cz> So I've recently started to use the rmm-diisv as it had superior performance for the core-hole calculations, now I tried it also for some MD runs. The strange thing is that the restart doesn't seem right. For start take the Gly_NH.dat example. The first MD run with the default mixing (rmm-diis) looks like this: SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -16.244018526070 SCF= 2 NormRD= 0.450834596730 Uele= -15.486785282075 SCF= 3 NormRD= 2.778607595326 Uele= -11.211298777219 SCF= 4 NormRD= 3.308972202005 Uele= -11.152915776263 SCF= 5 NormRD= 3.287297214339 Uele= -11.151626196263 SCF= 6 NormRD= 3.266024307052 Uele= -11.150401386299 SCF= 7 NormRD= 1.350871560421 Uele= -12.549472975026 SCF= 8 NormRD= 0.719802536162 Uele= -12.286418713388 SCF= 9 NormRD= 0.571992127632 Uele= -12.153080261961 SCF= 10 NormRD= 0.127216017684 Uele= -11.919407359026 SCF= 11 NormRD= 0.073395503939 Uele= -11.974299589815 SCF= 12 NormRD= 0.029456207071 Uele= -11.951442418928 SCF= 13 NormRD= 0.013447725776 Uele= -11.938594265490 SCF= 14 NormRD= 0.005152167076 Uele= -11.938275316123 SCF= 15 NormRD= 0.003433464033 Uele= -11.932939108394 SCF= 16 NormRD= 0.000826664781 Uele= -11.935546571542 SCF= 17 NormRD= 0.000445565863 Uele= -11.936186286280 SCF= 18 NormRD= 0.000067854121 Uele= -11.936043550950 SCF= 19 NormRD= 0.000020282520 Uele= -11.935932346385 SCF= 20 NormRD= 0.000001975507 Uele= -11.935958390459 SCF= 21 NormRD= 0.000000410793 Uele= -11.935958227260 SCF= 22 NormRD= 0.000000053027 Uele= -11.935958152839 and the second one needs less steps due to the restart. SCF history at MD= 2 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -11.938292769246 SCF= 2 NormRD= 0.009244276365 Uele= -11.928476167512 SCF= 3 NormRD= 0.005345767428 Uele= -11.930039201708 SCF= 4 NormRD= 0.003509413811 Uele= -11.930819285040 SCF= 5 NormRD= 0.002491356661 Uele= -11.931227292448 SCF= 6 NormRD= 0.000603818813 Uele= -11.931545975308 SCF= 7 NormRD= 0.000050031100 Uele= -11.931734389221 SCF= 8 NormRD= 0.000021962205 Uele= -11.931733774154 SCF= 9 NormRD= 0.000002424051 Uele= -11.931736447354 SCF= 10 NormRD= 0.000000846808 Uele= -11.931736452813 If I change to the rmm-diisv, the convergence is faster in the first MD step SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -16.244018526070 SCF= 2 NormRD= 0.170603684126 Uele= -15.685583500909 SCF= 3 NormRD= 0.152037342941 Uele= -15.141971328172 SCF= 4 NormRD= 0.133528231755 Uele= -14.549840414055 SCF= 5 NormRD= 0.113677727344 Uele= -11.923450504783 SCF= 6 NormRD= 0.031098401332 Uele= -11.950802823416 SCF= 7 NormRD= 0.024475717194 Uele= -11.928488196414 SCF= 8 NormRD= 0.005911415820 Uele= -11.922206631451 SCF= 9 NormRD= 0.001470568167 Uele= -11.934507549455 SCF= 10 NormRD= 0.000512551580 Uele= -11.935212726971 SCF= 11 NormRD= 0.000148343565 Uele= -11.935826524159 SCF= 12 NormRD= 0.000051799286 Uele= -11.936154857675 SCF= 13 NormRD= 0.000011888924 Uele= -11.935899626492 SCF= 14 NormRD= 0.000006850317 Uele= -11.935955321126 SCF= 15 NormRD= 0.000000694657 Uele= -11.935959432507 SCF= 16 NormRD= 0.000000242967 Uele= -11.935958243581 SCF= 17 NormRD= 0.000000013538 Uele= -11.935958176646 however the second step does not seem to start from the old charge density and so takes much longer? SCF history at MD= 2 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= 0.882981571544 SCF= 2 NormRD= 0.312320826996 Uele= -1.492964360096 SCF= 3 NormRD= 0.249057221546 Uele= -3.384871494301 SCF= 4 NormRD= 0.201911383171 Uele= -4.893599105098 SCF= 5 NormRD= 0.166248458600 Uele= -11.993198856904 SCF= 6 NormRD= 0.011873076588 Uele= -12.034887234258 SCF= 7 NormRD= 0.004213080176 Uele= -11.940504127606 SCF= 8 NormRD= 0.003687804244 Uele= -11.938487312303 SCF= 9 NormRD= 0.000531638193 Uele= -11.933694586283 SCF= 10 NormRD= 0.000085168118 Uele= -11.932515466583 SCF= 11 NormRD= 0.000045752572 Uele= -11.931749986210 SCF= 12 NormRD= 0.000011149088 Uele= -11.931734764035 SCF= 13 NormRD= 0.000002145140 Uele= -11.931726627568 SCF= 14 NormRD= 0.000000844652 Uele= -11.931736373442 SCF= 15 NormRD= 0.000000086764 Uele= -11.931736484789 SCF= 16 NormRD= 0.000000018390 Uele= -11.931736295446 SCF= 17 NormRD= 0.000000000939 Uele= -11.931736292237 Is this expected? BTW rmm-diisk seem to work OK

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Re: Problems with MD restart and rmm-diisv ( No.1 ) Date: 2021/08/04 21:40 Name: T. Ozaki Hi, Thank you very much for your report. In fact, this is a bug which will be fixed in an upcoming patch. Temporary, one can correct the bug by changing the line 48 of Mixing_V.c: if (MD_iter==1 && SCF_iter==1){ to if (SCF_iter==1){ I have confirmed that it works for the example of Gly_NH.dat. Regards, TO Re: Problems with MD restart and rmm-diisv ( No.2 ) Date: 2021/08/04 21:40 Name: Pavel Ondracka  <pavel.ondracka@email.cz> Just to be 100% sure, this should not have any negative consequences when I'm using rmm-diisv and with the core-hole final-state calculations (when restarting from the initial state), right? The MD_iter==1 condition should be fulfilled IMO. Re: Problems with MD restart and rmm-diisv ( No.3 ) Date: 2021/08/04 21:44 Name: T. Ozaki Hi, There is no negative effect by the modification for the line 48 of Mixing_V.c. Regards, TO

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