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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-06-16 09:02:52
- David
- Member
- Registered: 2017-05-16
- Posts: 85
MOLCAS SCF module UHF convergence failure
Hi everyone, I have tried UHF calculation ( charge=0, spin=2 ) for a Fe compound with Mocas 8.0, however, results show that convergence failure, and there seem much far to the default threshold(as follow). When I set the charge=1, spin=1, SCF would be successful soon. As manual mentioned that UHF convergence is much poor comparing to RHF, so I want to know is there any way to solve this problem?
313 -362.25345854 -6871.11265447 3231.76546269 0.99E-02* 0.40E+02* 0.72E-01* 0.64E+02 0.47E+03 None 2.
314 -362.24364111 -6871.10200784 3231.76463349 0.98E-02* 0.41E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
315 -362.23388473 -6871.09142617 3231.76380820 0.98E-02* 0.41E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
316 -362.22418844 -6871.08090886 3231.76298719 0.97E-02* 0.41E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
317 -362.21454975 -6871.07045531 3231.76217233 0.96E-02* 0.41E+02* 0.73E-01* 0.64E+02 0.47E+03 None 2.
318 -362.20497033 -6871.06006492 3231.76136136 0.96E-02* 0.41E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
319 -362.19544891 -6871.04973711 3231.76055497 0.95E-02* 0.42E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
320 -362.18598419 -6871.03947130 3231.75975387 0.95E-02* 0.42E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
321 -362.17657721 -6871.02926690 3231.75895646 0.94E-02* 0.42E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
322 -362.16722648 -6871.01912337 3231.75816365 0.94E-02* 0.42E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
323 -362.15793243 -6871.00904013 3231.75737447 0.93E-02* 0.42E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
324 -362.14869274 -6870.99901664 3231.75659066 0.92E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
325 -362.13950828 -6870.98905235 3231.75581083 0.92E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 2.
326 -362.13037757 -6870.97914673 3231.75503593 0.91E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
327 -362.12130099 -6870.96929925 3231.75426502 0.91E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
328 -362.11227764 -6870.95950937 3231.75349850 0.90E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
329 -362.10330669 -6870.94977659 3231.75273666 0.90E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
330 -362.09438821 -6870.94010038 3231.75197894 0.89E-02* 0.43E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
331 -362.08552199 -6870.93048025 3231.75122502 0.89E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 2.
332 -362.07670723 -6870.92091570 3231.75047524 0.88E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
333 -362.06794366 -6870.91140622 3231.74972933 0.88E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
334 -362.05923027 -6870.90195134 3231.74898783 0.87E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 2.
335 -362.05056749 -6870.89255057 3231.74824985 0.87E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
336 -362.04195372 -6870.88320343 3231.74751647 0.86E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
337 -362.03338893 -6870.87390945 3231.74678728 0.86E-02* 0.44E+02* 0.73E-01* 0.64E+02 0.47E+03 None 1.
338 -362.02487321 -6870.86466816 3231.74606172 0.85E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 2.
339 -362.01640542 -6870.85547911 3231.74534046 0.85E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
340 -362.00798553 -6870.84634185 3231.74462308 0.84E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
341 -361.99961368 -6870.83725592 3231.74390901 0.84E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
342 -361.99128814 -6870.82822089 3231.74319952 0.83E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
343 -361.98300995 -6870.81923630 3231.74249311 0.83E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
344 -361.97477807 -6870.81030173 3231.74179042 0.82E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
345 -361.96659287 -6870.80141675 3231.74109065 0.82E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
346 -361.95845259 -6870.79258094 3231.74039512 0.81E-02* 0.45E+02* 0.72E-01* 0.64E+02 0.47E+03 None 1.
347 -361.95035693 -6870.78379387 3231.73970370 0.81E-02* 0.45E+02* 0.71E-01* 0.64E+02 0.47E+03 None 1.
348 -361.94230607 -6870.77505513 3231.73901583 0.81E-02* 0.45E+02* 0.71E-01* 0.64E+02 0.47E+03 None 2.
349 -361.93429936 -6870.76636432 3231.73833173 0.80E-02* 0.45E+02* 0.71E-01* 0.64E+02 0.47E+03 None 1.
350 -361.92633738 -6870.75772103 3231.73765041 0.80E-02* 0.46E+02* 0.71E-01* 0.64E+02 0.47E+03 None 1.
351 -361.91841787 -6870.74912486 3231.73697376 0.79E-02* 0.46E+02* 0.71E-01* 0.64E+02 0.47E+03 None 1.
352 -361.91054135 -6870.74057541 3231.73630083 0.79E-02* 0.46E+02* 0.71E-01* 0.64E+02 0.47E+03 None 1.
353 -361.90270837 -6870.73207229 3231.73563069 0.78E-02* 0.46E+02* 0.70E-01* 0.64E+02 0.47E+03 None 1.
354 -361.89491758 -6870.72361512 3231.73496431 0.78E-02* 0.46E+02* 0.70E-01* 0.64E+02 0.47E+03 None 1.
355 -361.88716957 -6870.71520352 3231.73430071 0.77E-02* 0.46E+02* 0.70E-01* 0.64E+02 0.47E+03 None 1.
356 -361.87946234 -6870.70683710 3231.73364152 0.77E-02* 0.46E+02* 0.70E-01* 0.64E+02 0.47E+03 None 1.
357 -361.87179726 -6870.69851549 3231.73298499 0.77E-02* 0.46E+02* 0.70E-01* 0.64E+02 0.47E+03 None 2.
358 -361.86417309 -6870.69023833 3231.73233201 0.76E-02* 0.46E+02* 0.69E-01* 0.64E+02 0.47E+03 None 1.
359 -361.85658980 -6870.68200524 3231.73168221 0.76E-02* 0.46E+02* 0.69E-01* 0.64E+02 0.47E+03 None 1.
360 -361.84904729 -6870.67381588 3231.73103535 0.75E-02* 0.46E+02* 0.69E-01* 0.64E+02 0.47E+03 None 1.
361 -361.84154394 -6870.66566987 3231.73039269 0.75E-02* 0.46E+02* 0.69E-01* 0.64E+02 0.47E+03 None 2.
362 -361.83407928 -6870.65756687 3231.72975435 0.75E-02* 0.46E+02* 0.69E-01* 0.64E+02 0.47E+03 None 1.
363 -361.82665444 -6870.64950652 3231.72911885 0.74E-02* 0.46E+02* 0.68E-01* 0.64E+02 0.47E+03 None 1.
364 -361.81926984 -6870.64148849 3231.72848542 0.74E-02* 0.46E+02* 0.68E-01* 0.64E+02 0.47E+03 None 2.
365 -361.81192369 -6870.63351243 3231.72785551 0.73E-02* 0.46E+02* 0.68E-01* 0.64E+02 0.47E+03 None 1.
366 -361.80461630 -6870.62557799 3231.72722846 0.73E-02* 0.46E+02* 0.68E-01* 0.64E+02 0.47E+03 None 1.
367 -361.79734760 -6870.61768485 3231.72660402 0.73E-02* 0.46E+02* 0.68E-01* 0.64E+02 0.47E+03 None 1.
368 -361.79011547 -6870.60983268 3231.72598398 0.72E-02* 0.46E+02* 0.67E-01* 0.64E+02 0.47E+03 None 2.
369 -361.78292199 -6870.60202115 3231.72536592 0.72E-02* 0.46E+02* 0.67E-01* 0.64E+02 0.47E+03 None 1.
370 -361.77576427 -6870.59424993 3231.72475242 0.72E-02* 0.46E+02* 0.67E-01* 0.64E+02 0.47E+03 None 2.
371 -361.76864465 -6870.58651870 3231.72414082 0.71E-02* 0.46E+02* 0.67E-01* 0.64E+02 0.47E+03 None 1.
372 -361.76156125 -6870.57882715 3231.72353266 0.71E-02* 0.46E+02* 0.66E-01* 0.64E+02 0.47E+03 None 1.
373 -361.75451453 -6870.57117495 3231.72292719 0.70E-02* 0.46E+02* 0.66E-01* 0.64E+02 0.47E+03 None 1.
374 -361.74750373 -6870.56356182 3231.72232486 0.70E-02* 0.46E+02* 0.66E-01* 0.64E+02 0.47E+03 None 1.
375 -361.74052833 -6870.55598743 3231.72172586 0.70E-02* 0.46E+02* 0.65E-01* 0.64E+02 0.47E+03 None 1.
375 -361.74052833 -6870.55598743 3231.72172586 0.70E-02* 0.46E+02* 0.65E-01* 0.64E+02 0.47E+03 None 1.
376 -361.73358808 -6870.54845148 3231.72113017 0.69E-02* 0.46E+02* 0.65E-01* 0.64E+02 0.47E+03 None 2.
377 -361.72668422 -6870.54095367 3231.72053621 0.69E-02* 0.46E+02* 0.65E-01* 0.64E+02 0.47E+03 None 1.
378 -361.71981557 -6870.53349370 3231.71994490 0.69E-02* 0.46E+02* 0.65E-01* 0.64E+02 0.47E+03 None 1.
379 -361.71298063 -6870.52607128 3231.71935742 0.68E-02* 0.46E+02* 0.64E-01* 0.64E+02 0.47E+03 None 2.
380 -361.70618044 -6870.51868612 3231.71877244 0.68E-02* 0.46E+02* 0.64E-01* 0.64E+02 0.47E+03 None 1.
381 -361.69941368 -6870.51133793 3231.71819101 0.68E-02* 0.46E+02* 0.64E-01* 0.64E+02 0.47E+03 None 1.
382 -361.69268107 -6870.50402642 3231.71761212 0.67E-02* 0.46E+02* 0.64E-01* 0.64E+02 0.47E+03 None 2.
383 -361.68598208 -6870.49675132 3231.71703600 0.67E-02* 0.46E+02* 0.63E-01* 0.64E+02 0.47E+03 None 1.
384 -361.67931655 -6870.48951234 3231.71646255 0.67E-02* 0.46E+02* 0.63E-01* 0.64E+02 0.47E+03 None 1.
385 -361.67268509 -6870.48230920 3231.71589087 0.66E-02* 0.45E+02* 0.63E-01* 0.64E+02 0.47E+03 None 1.
386 -361.66608594 -6870.47514163 3231.71532246 0.66E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
387 -361.65951929 -6870.46800937 3231.71475684 0.66E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
388 -361.65298437 -6870.46091214 3231.71419453 0.65E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 2.
389 -361.64648132 -6870.45384968 3231.71363513 0.65E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
390 -361.64001033 -6870.44682172 3231.71307816 0.65E-02* 0.45E+02* 0.61E-01* 0.64E+02 0.47E+03 None 1.
391 -361.63357219 -6870.43982801 3231.71252258 0.64E-02* 0.45E+02* 0.61E-01* 0.64E+02 0.47E+03 None 1.
392 -361.62716489 -6870.43286830 3231.71197017 0.64E-02* 0.45E+02* 0.61E-01* 0.64E+02 0.47E+03 None 1.
393 -361.62078817 -6870.42594232 3231.71142092 0.64E-02* 0.45E+02* 0.61E-01* 0.64E+02 0.47E+03 None 1.
394 -361.61444260 -6870.41904982 3231.71087398 0.63E-02* 0.45E+02* 0.61E-01* 0.64E+02 0.47E+03 None 2.
395 -361.60812802 -6870.41219056 3231.71032930 0.63E-02* 0.45E+02* 0.61E-01* 0.64E+02 0.47E+03 None 1.
396 -361.60184341 -6870.40536428 3231.70978763 0.63E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
397 -361.59558917 -6870.39857074 3231.70924833 0.63E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
398 -361.58936543 -6870.39180970 3231.70871104 0.62E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 2.
399 -361.58317128 -6870.38508092 3231.70817641 0.62E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
400 -361.57700666 -6870.37838417 3231.70764427 0.62E-02* 0.45E+02* 0.62E-01* 0.64E+02 0.47E+03 None 1.
No convergence after400 Iterations
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#2 2019-06-17 10:30:30
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: MOLCAS SCF module UHF convergence failure
I think the UHF algorithm has been refurbished in OpenMolcas, you could try it.
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