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Is the Orbital Optimization variational with rispect to the Total Energy? Date: 2010/06/02 00:46 Name: Mauro   <mantegm@tcd.ie> Dear Prof. Ozaki, I performed calculations with OpenMx on several different systems but I still don't fully understand if the orbital optimization procedure is variational with respect to the total energy, in the case of a "restarted" calculation. This is just an example (I can show a lot of them) where, after I restart the calculation, there is a strong variation of the total energy: *********************************************************** *********************************************************** History of geometry optimization *********************************************************** *********************************************************** MD_iter SD_scaling |Maximum force| Maximum step Utot (Hartree/Bohr) (Ang) (Hartree) 1 0.09448630 0.01336337 0.00066817 -2118.84888991 2 0.09448630 0.00759660 0.00037983 -2118.84927638 3 0.09448630 0.01309462 0.00065473 -2118.84905295 4 0.09448630 0.00690073 0.00034504 -2118.84942645 5 0.09448630 0.01224749 0.00061237 -2118.84920579 6 0.09448630 0.01080701 0.00054035 -2118.85014586 7 0.09448630 0.00761054 0.00038053 -2118.85281106 8 0.09448630 0.00616471 0.00030824 -2118.85317501 9 0.09448630 0.00404163 0.00020208 -2118.85406198 10 0.09448630 0.00461742 0.00023087 -2118.85477119 11 0.09448630 0.00506093 0.00025305 -2118.85508478 12 0.09448630 0.00285542 0.00014277 -2118.85484215 13 0.09448630 0.00231183 0.00011559 -2118.85510565 14 0.09448630 0.00302907 0.00015145 -2118.85535628 15 0.09448630 0.00471748 0.00023587 -2118.85592002 16 0.09448630 0.00493121 0.00024656 -2118.85616241 17 0.09448630 0.00571419 0.00028571 -2118.85688621 18 0.09448630 0.00926938 0.00046347 -2118.85367628 19 0.09448630 0.01046145 0.00052307 -2118.85573153 20 0.09448630 0.00427271 0.00021364 -2118.85621658 21 0.09448630 0.00721642 0.00036082 -2118.85700705 *********************************************************** *********************************************************** History of geometry optimization *********************************************************** *********************************************************** MD_iter SD_scaling |Maximum force| Maximum step Utot (Hartree/Bohr) (Ang) (Hartree) 1 0.09448630 0.00702033 0.00035102 -2118.85311350 2 0.09448630 0.00693983 0.00034699 -2118.85313224 3 0.09448630 0.00683646 0.00034182 -2118.85314942 4 0.09448630 0.00675874 0.00033794 -2118.85316558 5 0.09448630 0.00651362 0.00032568 -2118.85318098 6 0.09448630 0.00563209 0.00028160 -2118.85331740 7 0.09448630 0.00232997 0.00011650 -2118.85354347 8 0.09448630 0.00436749 0.00021837 -2118.85351803 9 0.09448630 0.00368519 0.00018426 -2118.85331589 10 0.09448630 0.00257001 0.00012850 -2118.85346714 11 0.09448630 0.00220104 0.00011005 -2118.85341500 12 0.09448630 0.00357679 0.00017884 -2118.85335177 13 0.09448630 0.00168147 0.00008407 -2118.85337236 14 0.09448630 0.00226040 0.00011302 -2118.85341395 15 0.09448630 0.00182393 0.00009120 -2118.85338776 16 0.09448630 0.00085448 0.00004272 -2118.85341094 17 0.09448630 0.00081785 0.00004089 -2118.85341250 18 0.09448630 0.00078089 0.00003904 -2118.85340161 19 0.09448630 0.00069217 0.00003461 -2118.85340966 20 0.09448630 0.00030674 0.00001534 -2118.85342731 21 0.09448630 0.00030895 0.00001545 -2118.85343013 *********************************************************** *********************************************************** History of geometry optimization *********************************************************** *********************************************************** MD_iter SD_scaling |Maximum force| Maximum step Utot (Hartree/Bohr) (Ang) (Hartree) 1 0.09448629 0.00081843 0.00004092 -2118.86721295 2 0.09448629 0.00080319 0.00004016 -2118.86721442 3 0.09448629 0.00077649 0.00003882 -2118.86721663 4 0.09448629 0.00075450 0.00003772 -2118.86721774 5 0.09448629 0.00071510 0.00003576 -2118.86721947 6 0.09448629 0.00050104 0.00002505 -2118.86723459 7 0.09448629 0.00030122 0.00001506 -2118.86727119 8 0.09448629 0.00027228 0.00001361 -2118.86727683 9 0.09448629 0.00120669 0.00006033 -2118.86740609 10 0.09448629 0.00051929 0.00002596 -2118.86729332 11 0.09448629 0.00046655 0.00002333 -2118.86729858 12 0.09448629 0.00024582 0.00001229 -2118.86731088 13 0.09448629 0.00046206 0.00002310 -2118.86724706 14 0.09448629 0.00030428 0.00001521 -2118.86729322 15 0.09448629 0.00028415 0.00001421 -2118.86730507 16 0.09448629 0.00029036 0.00001452 -2118.86731663 17 0.09448629 0.00079748 0.00003987 -2118.86735756 18 0.09448629 0.00030321 0.00001516 -2118.86731383 19 0.09448629 0.00017211 0.00000861 -2118.86731706 20 0.09448629 0.00014406 0.00000720 -2118.86731951 21 0.09448629 0.00008315 0.00000416 -2118.86731586 (to restart the calculation I just copied the *.dat# file into the *.dat one.) Regards Mauro

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