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optalg=bfgs not working with basopt?

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7 years 2 months ago #409 by Nike
optalg=bfgs not working with basopt? was created by Nike
Greetings!
I was able to optimize a basis set with the default optimizer, but when I added "optalg=BFGS" it gave his error message:
Code:
uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 At the moment this should not happen - csonti from basopt.f ************************ 2017-08-25 23:03:21 ************************* Normal termination of mrcc. **********************************************************************
I have added my MINP and GENBAS below:
Code:
# TITLE basis=6-31+G uncontract=off basopt=on optalg=BFGS optmaxit=9999 calc=CISDT mem=110GB core=corr cctol=7 ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=ao rohftype=semicanonical mult=3 charge=0 rest=2 geom C
Code:
C:6-31+G EMSL BASIS SET LIBRARY 2 0 1 4 3 11 5 3047.524900000002 457.369510000000 103.948690000000 34.578850706867 9.286663000000 3.163927000000 7.868272400000 1.881288500000 0.544249300000 0.168714400000 0.043800000000 0.001834700000 0.000000000000 0.000000000000 0.000000000000 0.014037300000 0.000000000000 0.000000000000 0.000000000000 0.068842600000 0.000000000000 0.000000000000 0.000000000000 0.232184400000 0.000000000000 0.000000000000 0.000000000000 0.467941300000 0.000000000000 0.000000000000 0.000000000000 0.362312000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.119332400000 0.000000000000 0.000000000000 0.000000000000 -0.160854200000 0.000000000000 0.000000000000 0.000000000000 1.143456400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 7.868272400000 1.881288500000 0.544249300000 0.168714400000 0.043800000000 0.068999100000 0.000000000000 0.000000000000 0.316424000000 0.000000000000 0.000000000000 0.744308300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000

This is with the 2017 release. Is it a known problem?
Thank you!
Nike Dattani

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7 years 2 months ago #410 by jcsontos
Replied by jcsontos on topic optalg=bfgs not working with basopt?
Dear Nike,

At the moment, the bfgs method cannot be used for basis set optimizations.
This is from the manual describing the keyword optalg:
"Specifies the optimization algorithm used for geometry and basis set optimizations. For basis set optimization, at the moment, the downhill simplex method of Nelder and Mead [107] is the only available option."
Best,
Jozsef

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7 years 2 months ago #411 by Nike
Replied by Nike on topic optalg=bfgs not working with basopt?
Thank you Jozsef!
The part that said "for geometry and basis set optimizations" made me think I could do it for basis set optimizations, but I should have kept reading more ;)

The error message "At the moment this should not happen" also inclined me to think it was something I should ask here.

I have found BFGS to be the most robust for basis set optimizations, and converges in fewer cycles. Is there any reason why basopt can only be used with downhill simplex?

With best wishes!!
Nike Dattani

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7 years 2 months ago #412 by jcsontos
Replied by jcsontos on topic optalg=bfgs not working with basopt?
Well, that message is rather a reminder (than an actual error message) for implementing other optimization method for basis set optimizations :)
Nevertheless, the bfgs method will be available soon for basis set optimizations.

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7 years 2 months ago #419 by Nike
Replied by Nike on topic optalg=bfgs not working with basopt?
Greetings,
I will use optalg=simplex for now.
There is something about the MRCC implementation of simplex that I don't understand:

I have the following convergence pattern:
Code:
energy of worst point energy change step change Iter. 1 -7.451764532087 0.007527627952 0.814917966332 Iter. 2 -7.453315046967 0.005015855327 0.814917966332 Iter. 3 -7.454244460093 0.003465340447 0.814917966332 Iter. 4 -7.454482900735 0.002535927321 0.814917966332 Iter. 5 -7.454857183854 0.002297486679 0.814917966332 Iter. 6 -7.455305486903 0.001923203560 0.814917966332 Iter. 7 -7.455525182706 0.001474900511 0.814917966332 Iter. 8 -7.455693630881 0.001255204708 0.814917966332 Iter. 9 -7.455741413349 0.001086756534 0.814917966332 Iter. 10 -7.455902718355 0.001038974066 0.814917966332 Iter. 11 -7.456768073943 0.000877669059 0.814917966332 Iter. 12 -7.456768473543 0.000013689530 0.000000000001 Iter. 13 -7.456769122573 0.000013289929 0.000000000001 Iter. 14 -7.456771681949 0.000012640899 0.000000000001 Iter. 15 -7.456772375051 0.000010081524 0.000000000001 Iter. 16 -7.456773092001 0.000009388421 0.000000000001 Iter. 17 -7.456774533565 0.000008671471 0.000000000001 Iter. 18 -7.456774969553 0.000007229907 0.000000000001 Iter. 19 -7.456775025945 0.000006793919 0.000000000001 Iter. 20 -7.456775466129 0.000006737527 0.000000000001 Iter. 21 -7.456777223910 0.000006297343 0.000000000001 Iter. 22 -7.456777318625 0.000004539562 0.000000000001 Iter. 23 -7.456777559491 0.000004444847 0.000000000001 Iter. 24 -7.456777608058 0.000004363545 0.000000000001 Iter. 25 -7.456777637383 0.000004314977 0.000000000001 Iter. 26 -7.456778527200 0.000004285653 0.000000000002 Iter. 27 -7.456778533872 0.000003395836 0.000000000002 Iter. 28 -7.456778542987 0.000003389163 0.000000000002 Iter. 29 -7.456778542987 0.000003380049 0.000000000002 Iter. 30 -7.456778639115 0.000003380049 0.000000000002 Iter. 31 -7.456779367878 0.000003283920 0.000000000002 Iter. 32 -7.456780080027 0.000002555157 0.000000000000 Iter. 33 -7.456780080027 0.000001843009 0.000000000000 Iter. 34 -7.456780284743 0.000001843009 0.000000000000 Iter. 35 -7.456780284743 0.000001638292 0.000000000000 Iter. 36 -7.456780284743 0.000001638292 0.000000000000 Iter. 37 -7.456780284743 0.000001638292 0.000000000000 Iter. 38 -7.456780284743 0.000001638292 0.000000000000 Iter. 39 -7.456780284743 0.000001638292 0.000000000000 Iter. 40 -7.456780284743 0.000001638292 0.000000000000

Hoping to get convergence, I ran it again with the new GENBAS file as the starting point, and an easier convergence criterion. I was expecting it to start at -7.456780284743, but instead it starts much higher, as if we have gone back lots of steps and are going to re-do all the work we just did:
Code:
energy of worst point energy change step change Iter. 1 -7.451819871816 0.007520442465 0.814917966332 Iter. 2 -7.453366441948 0.005001711958 0.814917966332 Iter. 3 -7.454294305019 0.003455141825 0.814917966332 Iter. 4 -7.454533111892 0.002527278754 0.814917966332 Iter. 5 -7.454910488053 0.002288471882 0.814917966332 Iter. 6 -7.455355845315 0.001911095720 0.814917966332 Iter. 7 -7.455575220433 0.001465738459 0.814917966332 Iter. 8 -7.455745276435 0.001246363341 0.814917966332 Iter. 9 -7.455794902169 0.001076307339 0.814917966332 Iter. 10 -7.455958235345 0.001026681605 0.814917966332 Iter. 11 -7.456810346668 0.000863348429 0.814917966332 Iter. 12 -7.456811794176 0.000013121720 0.000000000001 Iter. 13 -7.456813465413 0.000011674212 0.000000000001 Iter. 14 -7.456813586959 0.000010002975 0.000000000001 Iter. 15 -7.456814215381 0.000009881429 0.000000000001 Iter. 16 -7.456814848337 0.000009253007 0.000000000001 Iter. 17 -7.456816466716 0.000008620052 0.000000000001 Iter. 18 -7.456816819354 0.000007001672 0.000000000001 Iter. 19 -7.456816949495 0.000006649035 0.000000000001 Iter. 20 -7.456817079014 0.000006518893 0.000000000001 Iter. 21 -7.456817115755 0.000006389374 0.000000000001 Iter. 22 -7.456817176589 0.000006352633 0.000000000001 Iter. 23 -7.456817623396 0.000006291800 0.000000000001 Iter. 24 -7.456819407513 0.000005844992 0.000000000001 Iter. 25 -7.456819485254 0.000004060875 0.000000000001 Iter. 26 -7.456819506721 0.000003983134 0.000000000001 Iter. 27 -7.456820048806 0.000003961667 0.000000000001 Iter. 28 -7.456820048806 0.000003419583 0.000000000000 Iter. 29 -7.456821317895 0.000003419583 0.000000000000 Iter. 30 -7.456821317895 0.000002150493 0.000000000000 Iter. 31 -7.456821317895 0.000002150493 0.000000000000 Iter. 32 -7.456821317895 0.000002150493 0.000000000000 Iter. 33 -7.456821317895 0.000002150493 0.000000000000 Iter. 34 -7.456821921636 0.000002150493 0.000000000000 Iter. 35 -7.456821317895 0.000001546752 0.000000000000 Iter. 36 -7.456821317895 0.000002150493 0.000000000000 Iter. 37 -7.456821317895 0.000002150493 0.000000000000 Iter. 38 -7.456821921636 0.000002150493 0.000000000000 Iter. 39 -7.456821317895 0.000001546752 0.000000000000 Iter. 40 -7.456821317895 0.000002150493 0.000000000000 Iter. 41 -7.456821317895 0.000002150493 0.000000000000

Interestingly, this energy is lower than the lowest energy I got before, so I manually started it over again:
Code:
energy of worst point energy change step change Iter. 1 -7.451866986126 0.007507966463 0.814917966332 Iter. 2 -7.453407644051 0.004980740392 0.814917966332 Iter. 3 -7.454333490334 0.003440082466 0.814917966332 Iter. 4 -7.454574105315 0.002514236184 0.814917966332 Iter. 5 -7.454953060105 0.002273621203 0.814917966332 Iter. 6 -7.455398035621 0.001894666412 0.814917966332 Iter. 7 -7.455610901857 0.001449690896 0.814917966332 Iter. 8 -7.455785657558 0.001236824660 0.814917966332 Iter. 9 -7.455836436182 0.001062068959 0.814917966332 Iter. 10 -7.456003709941 0.001011290336 0.814917966332 Iter. 11 -7.456838039049 0.000844016576 0.814917966332 Iter. 12 -7.456839484423 0.000013101582 0.000000000001 Iter. 13 -7.456841511614 0.000011656208 0.000000000001 Iter. 14 -7.456841639734 0.000009629017 0.000000000001 Iter. 15 -7.456843346633 0.000009500897 0.000000000001 Iter. 16 -7.456843790769 0.000007793998 0.000000000001 Iter. 17 -7.456844018934 0.000007483929 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451902147973 0.007495558717 0.814917966332 Iter. 2 -7.453436174267 0.004959538763 0.814917966332 Iter. 3 -7.454358012279 0.003425512469 0.814917966332 Iter. 4 -7.454602029301 0.002503674456 0.814917966332 Iter. 5 -7.454981345209 0.002259657435 0.814917966332 Iter. 6 -7.455426786029 0.001880341526 0.814917966332 Iter. 7 -7.455635389985 0.001434900707 0.814917966332 Iter. 8 -7.455812527446 0.001226296751 0.814917966332 Iter. 9 -7.455861813617 0.001049159290 0.814917966332 Iter. 10 -7.456035430469 0.000999873119 0.814917966332 Iter. 11 -7.456853572681 0.000826256267 0.814917966332 Iter. 12 -7.456853932788 0.000015694648 0.000000000001 Iter. 13 -7.456854117130 0.000015334541 0.000000000001 Iter. 14 -7.456855807237 0.000015150198 0.000000000001 Iter. 15 -7.456857592745 0.000013460091 0.000000000001 Iter. 16 -7.456857876578 0.000011674583 0.000000000001 Iter. 17 -7.456857922982 0.000011390750 0.000000000001 Iter. 18 -7.456858019034 0.000011344346 0.000000000001 Iter. 19 -7.456858242305 0.000011248294 0.000000000001 Iter. 20 -7.456858257205 0.000011025024 0.000000000001 Iter. 21 -7.456858380716 0.000011010123 0.000000000001 Iter. 22 -7.456858704218 0.000010886612 0.000000000001 Iter. 23 -7.456858725574 0.000010563110 0.000000000001 Iter. 24 -7.456858963288 0.000010541754 0.000000000001 Iter. 25 -7.456859189025 0.000010304041 0.000000000001 Iter. 26 -7.456859529956 0.000010078304 0.000000000001 Iter. 27 -7.456859666213 0.000009737372 0.000000000001 Iter. 28 -7.456859688561 0.000009601115 0.000000000001 Iter. 29 -7.456859734317 0.000009578767 0.000000000001 Iter. 30 -7.456859761463 0.000009533012 0.000000000001 Iter. 31 -7.456859955818 0.000009505866 0.000000000001 Iter. 32 -7.456860191046 0.000009311510 0.000000000001 Iter. 33 -7.456860281579 0.000009076282 0.000000000001 Iter. 34 -7.456860303974 0.000008985750 0.000000000001 Iter. 35 -7.456860465308 0.000008963354 0.000000000001 Iter. 36 -7.456860501323 0.000008802020 0.000000000001 Iter. 37 -7.456860822413 0.000008766005 0.000000000001 Iter. 38 -7.456860915453 0.000008444916 0.000000000001 Iter. 39 -7.456860915453 0.000008351875 0.000000000000 Iter. 40 -7.456861319666 0.000008351875 0.000000000000 Iter. 41 -7.456861686735 0.000007947662 0.000000000000 Iter. 42 -7.456861686735 0.000007580593 0.000000000000 Iter. 43 -7.456860915453 0.000007580593 0.000000000000 Iter. 44 -7.456861686735 0.000008351875 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451920756254 0.007498971030 0.814917966332 Iter. 2 -7.453446137163 0.004951150032 0.814917966332 Iter. 3 -7.454364725368 0.003425769123 0.814917966332 Iter. 4 -7.454613149314 0.002507180918 0.814917966332 Iter. 5 -7.454981032924 0.002258756972 0.814917966332 Iter. 6 -7.455439331102 0.001890873361 0.814917966332 Iter. 7 -7.455636471385 0.001432575184 0.814917966332 Iter. 8 -7.455800304453 0.001235434900 0.814917966332 Iter. 9 -7.455875048329 0.001071601832 0.814917966332 Iter. 10 -7.456035527188 0.000996857957 0.814917966332 Iter. 11 -7.456862686447 0.000836379098 0.814917966332 Iter. 12 -7.456865180239 0.000010692521 0.000000000001 Iter. 13 -7.456867665904 0.000008198730 0.000000000001 Iter. 14 -7.456867782020 0.000005713065 0.000000000001 Iter. 15 -7.456868031986 0.000005596948 0.000000000001 Iter. 16 -7.456868103245 0.000005346983 0.000000000001 Iter. 17 -7.456868718290 0.000005275724 0.000000000001 Iter. 18 -7.456868783992 0.000004660679 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451938755010 0.007500952210 0.814917966332 Iter. 2 -7.453455548378 0.004942757635 0.814917966332 Iter. 3 -7.454369789539 0.003425964268 0.814917966332 Iter. 4 -7.454623646273 0.002511723107 0.814917966332 Iter. 5 -7.454991483825 0.002257866373 0.814917966332 Iter. 6 -7.455449678133 0.001890028821 0.814917966332 Iter. 7 -7.455642391704 0.001431834513 0.814917966332 Iter. 8 -7.455809560519 0.001239120941 0.814917966332 Iter. 9 -7.455885548277 0.001071952126 0.814917966332 Iter. 10 -7.456049609533 0.000995964368 0.814917966332 Iter. 11 -7.456872090922 0.000831903113 0.814917966332 Iter. 12 -7.456875342418 0.000010252058 0.000000000001 Iter. 13 -7.456876880236 0.000007246760 0.000000000001 Iter. 14 -7.456876980563 0.000005708941 0.000000000001 Iter. 15 -7.456877781613 0.000005608614 0.000000000001 Iter. 16 -7.456877988315 0.000004807564 0.000000000001 Iter. 17 -7.456878024092 0.000004600862 0.000000000001 Iter. 18 -7.456878093165 0.000004565086 0.000000000001 Iter. 19 -7.456879090799 0.000004496012 0.000000000001 Iter. 20 -7.456879186882 0.000003498378 0.000000000001 Iter. 21 -7.456879332675 0.000003402296 0.000000000001 Iter. 22 -7.456879351746 0.000003256503 0.000000000001 Iter. 23 -7.456880312683 0.000003237431 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451947422569 0.007500472438 0.814917966332 Iter. 2 -7.453464617175 0.004944519480 0.814917966332 Iter. 3 -7.454380349871 0.003427324873 0.814917966332 Iter. 4 -7.454633147953 0.002511592178 0.814917966332 Iter. 5 -7.455001512615 0.002258794096 0.814917966332 Iter. 6 -7.455458336488 0.001890429433 0.814917966332 Iter. 7 -7.455652269329 0.001433605561 0.814917966332 Iter. 8 -7.455819143805 0.001239672720 0.814917966332 Iter. 9 -7.455895244864 0.001072798243 0.814917966332 Iter. 10 -7.456058505246 0.000996697185 0.814917966332 Iter. 11 -7.456881143817 0.000833436803 0.814917966332

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451955927162 0.007500015397 0.814917966332 Iter. 2 -7.453473950963 0.004945089017 0.814917966332 Iter. 3 -7.454390046285 0.003427065216 0.814917966332 Iter. 4 -7.454642556185 0.002510969894 0.814917966332 Iter. 5 -7.455010857273 0.002258459994 0.814917966332 Iter. 6 -7.455467696603 0.001890158906 0.814917966332 Iter. 7 -7.455662175713 0.001433319576 0.814917966332 Iter. 8 -7.455828650901 0.001238840466 0.814917966332 Iter. 9 -7.455904600722 0.001072365278 0.814917966332 Iter. 10 -7.456067244319 0.000996415457 0.814917966332 Iter. 11 -7.456890220505 0.000833771860 0.814917966332

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451964132353 0.007499435685 0.814917966332 Iter. 2 -7.453483150511 0.004945554800 0.814917966332 Iter. 3 -7.454399459778 0.003426536643 0.814917966332 Iter. 4 -7.454651683949 0.002510227375 0.814917966332 Iter. 5 -7.455019921320 0.002258003205 0.814917966332 Iter. 6 -7.455476777857 0.001889765833 0.814917966332 Iter. 7 -7.455671810732 0.001432909296 0.814917966332 Iter. 8 -7.455837876937 0.001237876422 0.814917966332 Iter. 9 -7.455913677453 0.001071810217 0.814917966332 Iter. 10 -7.456075727001 0.000996009701 0.814917966332 Iter. 11 -7.456898894197 0.000833960152 0.814917966332 Iter. 12 -7.456902745468 0.000011201823 0.000000000001 Iter. 13 -7.456903305145 0.000007350552 0.000000000001 Iter. 14 -7.456904171100 0.000006790875 0.000000000001 Iter. 15 -7.456904212178 0.000005924920 0.000000000001 Iter. 16 -7.456904306979 0.000005883842 0.000000000001 Iter. 17 -7.456905001655 0.000005789041 0.000000000001 Iter. 18 -7.456905123017 0.000005094365 0.000000000001 Iter. 19 -7.456905463424 0.000004973003 0.000000000001 Iter. 20 -7.456905793278 0.000004632596 0.000000000001 Iter. 21 -7.456905907525 0.000004302742 0.000000000001 Iter. 22 -7.456905932841 0.000004188495 0.000000000001 Iter. 23 -7.456908338888 0.000004163179 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451979148615 0.007497844130 0.814917966332 Iter. 2 -7.453500049204 0.004946083940 0.814917966332 Iter. 3 -7.454416907832 0.003425183351 0.814917966332 Iter. 4 -7.454668579661 0.002508324723 0.814917966332 Iter. 5 -7.455036691022 0.002256652893 0.814917966332 Iter. 6 -7.455493588036 0.001888541533 0.814917966332 Iter. 7 -7.455689734484 0.001431644519 0.814917966332 Iter. 8 -7.455854962696 0.001235498070 0.814917966332 Iter. 9 -7.455930477803 0.001070269859 0.814917966332 Iter. 10 -7.456091445581 0.000994754752 0.814917966332 Iter. 11 -7.456914445498 0.000833786974 0.814917966332 Iter. 12 -7.456918294653 0.000014111420 0.000000000001 Iter. 13 -7.456918864583 0.000010262266 0.000000000001 Iter. 14 -7.456919720798 0.000009692335 0.000000000001 Iter. 15 -7.456919760443 0.000008836121 0.000000000001 Iter. 16 -7.456919855271 0.000008796476 0.000000000001 Iter. 17 -7.456920549592 0.000008701648 0.000000000001 Iter. 18 -7.456920670715 0.000008007326 0.000000000001 Iter. 19 -7.456921340604 0.000007886204 0.000000000001 Iter. 20 -7.456921454853 0.000007216314 0.000000000001 Iter. 21 -7.456921480229 0.000007102066 0.000000000001 Iter. 22 -7.456923884912 0.000007076690 0.000000000001 Iter. 23 -7.456925232554 0.000004672006 0.000000000000 Iter. 24 -7.456925232554 0.000003324364 0.000000000000 Iter. 25 -7.456925232554 0.000003324364 0.000000000000 Iter. 26 -7.456925232554 0.000003324364 0.000000000000 Iter. 27 -7.456925232554 0.000003324364 0.000000000000 Iter. 28 -7.456925232554 0.000003324364 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.451985669930 0.007500900688 0.814917966332 Iter. 2 -7.453507516738 0.004950198144 0.814917966332 Iter. 3 -7.454424630789 0.003428351336 0.814917966332 Iter. 4 -7.454676043098 0.002511237285 0.814917966332 Iter. 5 -7.455044093320 0.002259824976 0.814917966332 Iter. 6 -7.455501014001 0.001891774755 0.814917966332 Iter. 7 -7.455697709800 0.001434854073 0.814917966332 Iter. 8 -7.455862515054 0.001238158274 0.814917966332 Iter. 9 -7.455937898484 0.001073353020 0.814917966332 Iter. 10 -7.456098400752 0.000997969590 0.814917966332 Iter. 11 -7.456925102428 0.000837467322 0.814917966332 Iter. 12 -7.456928943919 0.000012334730 0.000000000001 Iter. 13 -7.456929560789 0.000008493239 0.000000000001 Iter. 14 -7.456930373343 0.000007876368 0.000000000001 Iter. 15 -7.456930406744 0.000007063814 0.000000000001 Iter. 16 -7.456930501405 0.000007030414 0.000000000001 Iter. 17 -7.456931194436 0.000006935753 0.000000000001 Iter. 18 -7.456931315353 0.000006242722 0.000000000001 Iter. 19 -7.456931983843 0.000006121804 0.000000000001 Iter. 20 -7.456932097883 0.000005453315 0.000000000001 Iter. 21 -7.456932123189 0.000005339275 0.000000000001 Iter. 22 -7.456935868074 0.000005313969 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452003402246 0.007502452788 0.814917966332 Iter. 2 -7.453517508272 0.004942933841 0.814917966332 Iter. 3 -7.454431793050 0.003428827815 0.814917966332 Iter. 4 -7.454686401546 0.002514543036 0.814917966332 Iter. 5 -7.455054875668 0.002259934541 0.814917966332 Iter. 6 -7.455511644925 0.001891460418 0.814917966332 Iter. 7 -7.455704244307 0.001434691162 0.814917966332 Iter. 8 -7.455872121207 0.001242091779 0.814917966332 Iter. 9 -7.455948548134 0.001074214879 0.814917966332 Iter. 10 -7.456112107562 0.000997787952 0.814917966332 Iter. 11 -7.456935573577 0.000834228524 0.814917966332 Iter. 12 -7.456939413944 0.000010762509 0.000000000001 Iter. 13 -7.456940876277 0.000006922143 0.000000000001 Iter. 14 -7.456940970954 0.000005459809 0.000000000001 Iter. 15 -7.456941281219 0.000005365132 0.000000000001 Iter. 16 -7.456941663796 0.000005054867 0.000000000001 Iter. 17 -7.456941784506 0.000004672291 0.000000000001 Iter. 18 -7.456942215912 0.000004551581 0.000000000001 Iter. 19 -7.456942452874 0.000004120174 0.000000000001 Iter. 20 -7.456942566916 0.000003883213 0.000000000001 Iter. 21 -7.456942592257 0.000003769171 0.000000000001 Iter. 22 -7.456946336086 0.000003743830 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452012741728 0.007501250744 0.814917966332 Iter. 2 -7.453528041060 0.004943019132 0.814917966332 Iter. 3 -7.454442655616 0.003427719800 0.814917966332 Iter. 4 -7.454696931627 0.002513105244 0.814917966332 Iter. 5 -7.455065353218 0.002258829233 0.814917966332 Iter. 6 -7.455522121063 0.001890407641 0.814917966332 Iter. 7 -7.455715406537 0.001433639796 0.814917966332 Iter. 8 -7.455882762063 0.001240354322 0.814917966332 Iter. 9 -7.455959018251 0.001072998797 0.814917966332 Iter. 10 -7.456122125155 0.000996742609 0.814917966332 Iter. 11 -7.456945001574 0.000833635705 0.814917966332 Iter. 12 -7.456948840785 0.000010760158 0.000000000001 Iter. 13 -7.456950397307 0.000006920947 0.000000000001 Iter. 14 -7.456951089954 0.000005364425 0.000000000001 Iter. 15 -7.456951210532 0.000004671778 0.000000000001 Iter. 16 -7.456951251940 0.000004551200 0.000000000001 Iter. 17 -7.456951646312 0.000004509792 0.000000000001 Iter. 18 -7.456951733040 0.000004115420 0.000000000001 Iter. 19 -7.456951878696 0.000004028692 0.000000000001 Iter. 20 -7.456951992739 0.000003883036 0.000000000001 Iter. 21 -7.456952018115 0.000003768993 0.000000000001 Iter. 22 -7.456955760859 0.000003743618 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452048594922 0.007501978014 0.814917966332 Iter. 2 -7.453560144588 0.004939931736 0.814917966332 Iter. 3 -7.454472881855 0.003428382070 0.814917966332 Iter. 4 -7.454729380015 0.002515644804 0.814917966332 Iter. 5 -7.455097763535 0.002259146643 0.814917966332 Iter. 6 -7.455554781825 0.001890763123 0.814917966332 Iter. 7 -7.455746288525 0.001433744833 0.814917966332 Iter. 8 -7.455915026432 0.001242238134 0.814917966332 Iter. 9 -7.455991586920 0.001073500226 0.814917966332 Iter. 10 -7.456156267797 0.000996939739 0.814917966332 Iter. 11 -7.456977796724 0.000832258861 0.814917966332 Iter. 12 -7.456981902918 0.000010729935 0.000000000001 Iter. 13 -7.456983082962 0.000006623741 0.000000000001 Iter. 14 -7.456983177582 0.000005443697 0.000000000001 Iter. 15 -7.456983868468 0.000005349077 0.000000000001 Iter. 16 -7.456983988322 0.000004658190 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452021043744 0.007499804599 0.814917966332 Iter. 2 -7.453537527141 0.004942840568 0.814917966332 Iter. 3 -7.454452450532 0.003426357171 0.814917966332 Iter. 4 -7.454706412508 0.002511433780 0.814917966332 Iter. 5 -7.455074786451 0.002257471804 0.814917966332 Iter. 6 -7.455531553331 0.001889097861 0.814917966332 Iter. 7 -7.455725510345 0.001432330981 0.814917966332 Iter. 8 -7.455892348259 0.001238373968 0.814917966332 Iter. 9 -7.455968444263 0.001071536053 0.814917966332 Iter. 10 -7.456131182433 0.000995440049 0.814917966332 Iter. 11 -7.456953128297 0.000832701879 0.814917966332 Iter. 12 -7.456957244472 0.000011123206 0.000000000001 Iter. 13 -7.456957531266 0.000007007031 0.000000000001 Iter. 14 -7.456958387944 0.000006720236 0.000000000001 Iter. 15 -7.456958427653 0.000005863558 0.000000000001 Iter. 16 -7.456958522362 0.000005823850 0.000000000001 Iter. 17 -7.456959214812 0.000005729140 0.000000000001 Iter. 18 -7.456959335261 0.000005036690 0.000000000001 Iter. 19 -7.456960003214 0.000004916242 0.000000000001 Iter. 20 -7.456960051926 0.000004248289 0.000000000001 Iter. 21 -7.456960117258 0.000004199576 0.000000000001 Iter. 22 -7.456960142668 0.000004134244 0.000000000001 Iter. 23 -7.456962540350 0.000004108834 0.000000000001 Iter. 24 -7.456963884312 0.000001711153 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452028063907 0.007498094039 0.814917966332 Iter. 2 -7.453545707276 0.004942360542 0.814917966332 Iter. 3 -7.454460912314 0.003424717174 0.814917966332 Iter. 4 -7.454714584652 0.002509512136 0.814917966332 Iter. 5 -7.455082916969 0.002255839797 0.814917966332 Iter. 6 -7.455539683472 0.001887507481 0.814917966332 Iter. 7 -7.455734287557 0.001430740978 0.814917966332 Iter. 8 -7.455900618066 0.001236136893 0.814917966332 Iter. 9 -7.455976567955 0.001069806383 0.814917966332 Iter. 10 -7.456139037359 0.000993856494 0.814917966332 Iter. 11 -7.456959470575 0.000831387090 0.814917966332 Iter. 12 -7.456963508567 0.000013579846 0.000000000001 Iter. 13 -7.456964086404 0.000009541854 0.000000000001 Iter. 14 -7.456964931364 0.000008964017 0.000000000001 Iter. 15 -7.456964969376 0.000008119057 0.000000000001 Iter. 16 -7.456965064099 0.000008081045 0.000000000001 Iter. 17 -7.456965756353 0.000007986322 0.000000000001 Iter. 18 -7.456965876676 0.000007294068 0.000000000001 Iter. 19 -7.456966544416 0.000007173745 0.000000000001 Iter. 20 -7.456966658462 0.000006506004 0.000000000001 Iter. 21 -7.456966683905 0.000006391959 0.000000000001 Iter. 22 -7.456969080832 0.000006366516 0.000000000001 Iter. 23 -7.456970424450 0.000003969589 0.000000000000 Iter. 24 -7.456970424450 0.000002625971 0.000000000000 Iter. 25 -7.456970424450 0.000002625971 0.000000000000 Iter. 26 -7.456970424450 0.000002625971 0.000000000000 Iter. 27 -7.456970424450 0.000002625971 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452048594922 0.007501978014 0.814917966332 Iter. 2 -7.453560144588 0.004939931736 0.814917966332 Iter. 3 -7.454472881855 0.003428382070 0.814917966332 Iter. 4 -7.454729380015 0.002515644804 0.814917966332 Iter. 5 -7.455097763535 0.002259146643 0.814917966332 Iter. 6 -7.455554781825 0.001890763123 0.814917966332 Iter. 7 -7.455746288525 0.001433744833 0.814917966332 Iter. 8 -7.455915026432 0.001242238134 0.814917966332 Iter. 9 -7.455991586920 0.001073500226 0.814917966332 Iter. 10 -7.456156267797 0.000996939739 0.814917966332 Iter. 11 -7.456977796724 0.000832258861 0.814917966332 Iter. 12 -7.456981902918 0.000010729935 0.000000000001 Iter. 13 -7.456983082962 0.000006623741 0.000000000001 Iter. 14 -7.456983177582 0.000005443697 0.000000000001 Iter. 15 -7.456983868468 0.000005349077 0.000000000001 Iter. 16 -7.456983988322 0.000004658190 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452056851669 0.007499625464 0.814917966332 Iter. 2 -7.453569756134 0.004938927315 0.814917966332 Iter. 3 -7.454482805653 0.003426022850 0.814917966332 Iter. 4 -7.454738981432 0.002512973331 0.814917966332 Iter. 5 -7.455107364696 0.002256797552 0.814917966332 Iter. 6 -7.455564331650 0.001888414288 0.814917966332 Iter. 7 -7.455756572882 0.001431447334 0.814917966332 Iter. 8 -7.455924590738 0.001239206102 0.814917966332 Iter. 9 -7.456001220143 0.001071188246 0.814917966332 Iter. 10 -7.456165777483 0.000994558841 0.814917966332 Iter. 11 -7.456985051790 0.000830001501 0.814917966332 Iter. 12 -7.456988879504 0.000010728918 0.000000000001 Iter. 13 -7.456990336615 0.000006901204 0.000000000001 Iter. 14 -7.456990431250 0.000005444093 0.000000000001 Iter. 15 -7.456991121970 0.000005349458 0.000000000001 Iter. 16 -7.456991241718 0.000004658738 0.000000000001 Iter. 17 -7.456991687256 0.000004538990 0.000000000001 Iter. 18 -7.456991907863 0.000004093452 0.000000000001 Iter. 19 -7.456992021749 0.000003872845 0.000000000001 Iter. 20 -7.456992047227 0.000003758959 0.000000000001 Iter. 21 -7.456995778984 0.000003733481 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452062888981 0.007496889617 0.814917966332 Iter. 2 -7.453577069258 0.004937436215 0.814917966332 Iter. 3 -7.454490382034 0.003423255938 0.814917966332 Iter. 4 -7.454746280192 0.002509943161 0.814917966332 Iter. 5 -7.455114677183 0.002254045003 0.814917966332 Iter. 6 -7.455571589947 0.001885648013 0.814917966332 Iter. 7 -7.455764506051 0.001428735249 0.814917966332 Iter. 8 -7.455931985457 0.001235819145 0.814917966332 Iter. 9 -7.456008471108 0.001068339739 0.814917966332 Iter. 10 -7.456173155058 0.000991854087 0.814917966332 Iter. 11 -7.456989600404 0.000827170138 0.814917966332 Iter. 12 -7.456993427257 0.000011396163 0.000000000001 Iter. 13 -7.456994022875 0.000007569309 0.000000000001 Iter. 14 -7.456994848739 0.000006973691 0.000000000001 Iter. 15 -7.456994883990 0.000006147827 0.000000000001 Iter. 16 -7.456994978639 0.000006112576 0.000000000001 Iter. 17 -7.456995669212 0.000006017928 0.000000000001 Iter. 18 -7.456995788871 0.000005327354 0.000000000001 Iter. 19 -7.456996454850 0.000005207695 0.000000000001 Iter. 20 -7.456996568738 0.000004541716 0.000000000001 Iter. 21 -7.456996594245 0.000004427828 0.000000000001 Iter. 22 -7.456998984844 0.000004402321 0.000000000001 Iter. 23 -7.457000325196 0.000002011722 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452066318420 0.007496993532 0.814917966332 Iter. 2 -7.453581665983 0.004938649006 0.814917966332 Iter. 3 -7.454495183038 0.003423301443 0.814917966332 Iter. 4 -7.454749968266 0.002509784388 0.814917966332 Iter. 5 -7.455119284281 0.002254999160 0.814917966332 Iter. 6 -7.455576140376 0.001885683145 0.814917966332 Iter. 7 -7.455769653453 0.001428827051 0.814917966332 Iter. 8 -7.455936643152 0.001235313974 0.814917966332 Iter. 9 -7.456013014250 0.001068324274 0.814917966332 Iter. 10 -7.456178002176 0.000991953176 0.814917966332 Iter. 11 -7.456994258338 0.000826965251 0.814917966332 Iter. 12 -7.456998079563 0.000013468307 0.000000000001 Iter. 13 -7.456998740464 0.000009647083 0.000000000001 Iter. 14 -7.456999507296 0.000008986181 0.000000000001 Iter. 15 -7.456999534038 0.000008219349 0.000000000001 Iter. 16 -7.456999628619 0.000008192607 0.000000000001 Iter. 17 -7.457000318265 0.000008098026 0.000000000001 Iter. 18 -7.457000437677 0.000007408381 0.000000000001 Iter. 19 -7.457001102600 0.000007288969 0.000000000001 Iter. 20 -7.457001216379 0.000006624046 0.000000000001 Iter. 21 -7.457001241888 0.000006510266 0.000000000001 Iter. 22 -7.457004967426 0.000006484758 0.000000000001 Iter. 23 -7.457004967426 0.000002759219 0.000000000000 Iter. 24 -7.457004967426 0.000002759219 0.000000000000 Iter. 25 -7.457004967426 0.000002759219 0.000000000000 Iter. 26 -7.457004967426 0.000002759219 0.000000000000 Iter. 27 -7.457004967426 0.000002759219 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452076717146 0.007499680902 0.814917966332 Iter. 2 -7.453585526483 0.004935389704 0.814917966332 Iter. 3 -7.454496498766 0.003426580367 0.814917966332 Iter. 4 -7.454755076470 0.002515608084 0.814917966332 Iter. 5 -7.455123237179 0.002257030380 0.814917966332 Iter. 6 -7.455580770720 0.001888869670 0.814917966332 Iter. 7 -7.455771015051 0.001431336130 0.814917966332 Iter. 8 -7.455940386052 0.001241091799 0.814917966332 Iter. 9 -7.456017661922 0.001071720798 0.814917966332 Iter. 10 -7.456184117379 0.000994444928 0.814917966332 Iter. 11 -7.457001399250 0.000827989471 0.814917966332 Iter. 12 -7.457004502267 0.000010707600 0.000000000001 Iter. 13 -7.457005219942 0.000007604582 0.000000000001 Iter. 14 -7.457006768773 0.000006886908 0.000000000001 Iter. 15 -7.457007458323 0.000005338077 0.000000000001 Iter. 16 -7.457007577573 0.000004648527 0.000000000001 Iter. 17 -7.457008024901 0.000004529277 0.000000000001 Iter. 18 -7.457008242490 0.000004081949 0.000000000001 Iter. 19 -7.457008356275 0.000003864360 0.000000000001 Iter. 20 -7.457008381807 0.000003750575 0.000000000001 Iter. 21 -7.457012106850 0.000003725043 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452082598733 0.007495975409 0.814917966332 Iter. 2 -7.453592734503 0.004932827394 0.814917966332 Iter. 3 -7.454503949379 0.003422691623 0.814917966332 Iter. 4 -7.454762266225 0.002511476747 0.814917966332 Iter. 5 -7.455129816860 0.002253159902 0.814917966332 Iter. 6 -7.455587915724 0.001885609266 0.814917966332 Iter. 7 -7.455778829595 0.001427510403 0.814917966332 Iter. 8 -7.455947670840 0.001236596532 0.814917966332 Iter. 9 -7.456024799178 0.001067755287 0.814917966332 Iter. 10 -7.456191794919 0.000990626948 0.814917966332 Iter. 11 -7.457004719295 0.000823631208 0.814917966332 Iter. 12 -7.457007822086 0.000010709663 0.000000000001 Iter. 13 -7.457008816650 0.000007606872 0.000000000001 Iter. 14 -7.457010088425 0.000006612307 0.000000000001 Iter. 15 -7.457010777924 0.000005340533 0.000000000001 Iter. 16 -7.457010897152 0.000004651033 0.000000000001 Iter. 17 -7.457011360074 0.000004531806 0.000000000001 Iter. 18 -7.457011561996 0.000004068884 0.000000000001 Iter. 19 -7.457011675786 0.000003866962 0.000000000001 Iter. 20 -7.457011701336 0.000003753172 0.000000000001 Iter. 21 -7.457015426126 0.000003727622 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452084827147 0.007492823747 0.814917966332 Iter. 2 -7.453596108176 0.004930598979 0.814917966332 Iter. 3 -7.454507483169 0.003419317950 0.814917966332 Iter. 4 -7.454765615319 0.002507942958 0.814917966332 Iter. 5 -7.455133999630 0.002249810807 0.814917966332 Iter. 6 -7.455591238094 0.001881426497 0.814917966332 Iter. 7 -7.455782700393 0.001424188032 0.814917966332 Iter. 8 -7.455951094518 0.001232725734 0.814917966332 Iter. 9 -7.456028114048 0.001064331608 0.814917966332 Iter. 10 -7.456195869819 0.000987312078 0.814917966332 Iter. 11 -7.457004719295 0.000819556307 0.814917966332 Iter. 12 -7.457007822086 0.000010874891 0.000000000001 Iter. 13 -7.457008539713 0.000007772100 0.000000000001 Iter. 14 -7.457009961669 0.000007054473 0.000000000001 Iter. 15 -7.457010088425 0.000005632516 0.000000000001 Iter. 16 -7.457010777924 0.000005505760 0.000000000001 Iter. 17 -7.457010897161 0.000004816261 0.000000000001 Iter. 18 -7.457011561996 0.000004697025 0.000000000001 Iter. 19 -7.457011675786 0.000004032190 0.000000000001 Iter. 20 -7.457011701336 0.000003918400 0.000000000001 Iter. 21 -7.457015426127 0.000003892850 0.000000000001

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452084827147 0.007492823747 0.814917966332 Iter. 2 -7.453596108176 0.004930598979 0.814917966332 Iter. 3 -7.454507483169 0.003419317950 0.814917966332 Iter. 4 -7.454765615319 0.002507942958 0.814917966332 Iter. 5 -7.455133999630 0.002249810807 0.814917966332 Iter. 6 -7.455591238094 0.001881426497 0.814917966332 Iter. 7 -7.455782700393 0.001424188032 0.814917966332 Iter. 8 -7.455951094518 0.001232725734 0.814917966332 Iter. 9 -7.456028114048 0.001064331608 0.814917966332 Iter. 10 -7.456195869819 0.000987312078 0.814917966332 Iter. 11 -7.457004719295 0.000819556307 0.814917966332 Iter. 12 -7.457007822086 0.000010827161 0.000000000001 Iter. 13 -7.457008816651 0.000007724371 0.000000000001 Iter. 14 -7.457009961669 0.000006729806 0.000000000001 Iter. 15 -7.457010088425 0.000005584787 0.000000000001 Iter. 16 -7.457010777924 0.000005458031 0.000000000001 Iter. 17 -7.457010897161 0.000004768532 0.000000000001 Iter. 18 -7.457011675786 0.000004649296 0.000000000001 Iter. 19 -7.457011701336 0.000003870670 0.000000000001 Iter. 20 -7.457015426127 0.000003845120 0.000000000001 Iter. 21 -7.457015426127 0.000000120330 0.000000000000 Iter. 22 -7.457015426127 0.000000120330 0.000000000000 Iter. 23 -7.457015426127 0.000000120330 0.000000000000 Iter. 24 -7.457015426127 0.000000120330 0.000000000000 Iter. 25 -7.457015426127 0.000000120330 0.000000000000 Iter. 26 -7.457015426127 0.000000120330 0.000000000000 Iter. 27 -7.457015426127 0.000000120330 0.000000000000 Iter. 28 -7.457015426127 0.000000120330 0.000000000000

And again:
Code:
energy of worst point energy change step change Iter. 1 -7.452084827147 0.007492823747 0.814917966332 Iter. 2 -7.453596108176 0.004930598979 0.814917966332 Iter. 3 -7.454507483169 0.003419317950 0.814917966332 Iter. 4 -7.454765615319 0.002507942958 0.814917966332 Iter. 5 -7.455133999630 0.002249810807 0.814917966332 Iter. 6 -7.455591238094 0.001881426497 0.814917966332 Iter. 7 -7.455782700393 0.001424188032 0.814917966332 Iter. 8 -7.455951094518 0.001232725734 0.814917966332 Iter. 9 -7.456028114048 0.001064331608 0.814917966332 Iter. 10 -7.456195869819 0.000987312078 0.814917966332 Iter. 11 -7.457004719295 0.000819556307 0.814917966332 Iter. 12 -7.457007822086 0.000010827161 0.000000000001 Iter. 13 -7.457008816651 0.000007724371 0.000000000001 Iter. 14 -7.457009961669 0.000006729806 0.000000000001 Iter. 15 -7.457010088425 0.000005584787 0.000000000001 Iter. 16 -7.457010777924 0.000005458031 0.000000000001 Iter. 17 -7.457010897161 0.000004768532 0.000000000001 Iter. 18 -7.457011675786 0.000004649296 0.000000000001 Iter. 19 -7.457011701336 0.000003870670 0.000000000001 Iter. 20 -7.457015426127 0.000003845120 0.000000000001 Iter. 21 -7.457015426127 0.000000120330 0.000000000000 Iter. 22 -7.457015426127 0.000000120330 0.000000000000 Iter. 23 -7.457015426127 0.000000120330 0.000000000000 Iter. 24 -7.457015426127 0.000000120330 0.000000000000 Iter. 25 -7.457015426127 0.000000120330 0.000000000000 Iter. 26 -7.457015426127 0.000000120330 0.000000000000 Iter. 27 -7.457015426127 0.000000120330 0.000000000000 Iter. 28 -7.457015426127 0.000000120330 0.000000000000

1) You can see that I had to re-do the fit manually more than 20 times before I got convergence (in the last two runs I got the same minimum, so I decided to finally stop). Why do I have to keep re-running it this way? In the first runs, clearly there was still a long way to go before reaching the "minimum" energy. Is it getting trapped in a local minimum, and then starting again gives the parameters enough "noise" to escape the local minimum and go down further in energy?

2) Why is the energy at the beginning of each "manual re-do" so high? We end up having to do dozens and dozens of iterations to get back to the lowest energy obtained in the previous run, even though we are using the final GENBAS from the previous run.

3) This procedure, while long (having to manually re-run the job many many times), has been successful for optimizing basis sets of type aug-cc-pVXZ. But for the CV correction (adding "tight" functions to build an aug-cc-pCVXZ basis set), we need to optimize the difference between the frozen core and all electron energies. How can we optimize the difference between these two energies?

Thank you very much !!!
Nike Dattani

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7 years 2 months ago #420 by jcsontos
Replied by jcsontos on topic optalg=bfgs not working with basopt?
Dear Nike,

because the simplex algorithm relies on the energies only, the best way to make sure about the characteristic of your point is to restart the algorithm from the end point. If you get the same energy then you are indeed at a minimum. However, when you restart it you only know one point of the simplex, the best point from your previous run becomes the starting point, and all of the other points are lost. Thus, at the begining of the second run the other points of the simplex are regenerated; of course the vertices of this simplex will be different from those obtained at the end of the first run (again one vertex will be the same).
You might have missed that the worst point of the simplex is printed in every iteration
and in the case of a restart this should be no better than the endpoint of the previous run.
In this regard the downhill simplex algorithm is better then the bfgs one because it can climb out of a local minimum. You might have noticed that after every restart the worst point of the first simplex, i.e., the first energy printed, is better (considering your convergence criteria) then that from the previous run (first energy from the previous run).
If you want fewer restarts you can play around with the optetol and optstol thresholds decreasing them by one order.

Considering your 3rd point, I think, at the moment, you cannot do that without some custom python/bash scripting.

Best,
Jozsef

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