[Pw_forum] problems with converge of geometric optimization
Stephan Rix
rixs at uni-mainz.de
Thu Sep 16 10:31:20 CEST 2010
@Stefano
I have listed the forces from the last bfgs iteration. The forces are in the
same range for the other iterations.
The etot_conv_thr is set to 1.0D-4, the forc_conv_thr to 1.0D-3.
@Jia
I've tried setting ion_dynamics to damp. However, then I run into difficulty
with the electronic convergence.
Thanks again.
Forces from last bfgs iteration:
atom 1 type 2 force = 0.00674604 0.00401572 -0.00315882
atom 2 type 2 force = -0.00707328 -0.00401102 -0.00417376
atom 3 type 1 force = 0.00015167 -0.00003914 0.00011509
atom 4 type 2 force = -0.00016229 -0.00052862 0.00042288
atom 5 type 2 force = 0.00015237 -0.00005063 -0.00033087
atom 6 type 2 force = 0.00097198 0.00025690 0.00085239
atom 7 type 2 force = -0.00020876 0.00063517 0.00036422
atom 8 type 2 force = 0.00057032 0.00054804 0.00024175
atom 9 type 2 force = 0.00096382 -0.00038407 0.00067724
atom 10 type 2 force = -0.00027981 -0.00030741 -0.00017944
atom 11 type 2 force = 0.00014642 0.00002012 -0.00002955
atom 12 type 1 force = -0.00022861 0.00033720 0.00044263
atom 13 type 1 force = 0.00034998 -0.00016970 0.00062187
atom 14 type 1 force = -0.00008588 -0.00012786 0.00006090
atom 15 type 1 force = 0.00189702 0.00094614 -0.00025442
atom 16 type 2 force = 0.00050876 0.00005659 0.00049815
atom 17 type 2 force = 0.00088281 -0.00040997 0.00090335
atom 18 type 2 force = 0.00134491 0.00032421 -0.00078394
atom 19 type 2 force = 0.00066250 0.00025287 -0.00049312
atom 20 type 2 force = -0.00011040 -0.00050559 -0.00006915
atom 21 type 2 force = 0.00095934 -0.00035701 -0.00081817
atom 22 type 2 force = -0.00038611 -0.00007281 -0.00001118
atom 23 type 2 force = 0.00115667 0.00046339 -0.00028953
atom 24 type 1 force = 0.00114906 -0.00047371 0.00049679
atom 25 type 1 force = -0.00090091 0.00041464 0.00047287
atom 26 type 1 force = -0.00127753 -0.00043198 -0.00016529
atom 27 type 1 force = 0.00092469 -0.00029180 0.00027208
atom 28 type 2 force = -0.00004433 -0.00023892 0.00041675
atom 29 type 2 force = 0.00100550 -0.00031420 0.00113785
atom 30 type 2 force = 0.00000884 -0.00111712 0.00068738
atom 31 type 2 force = 0.00003832 -0.00009958 0.00076318
atom 32 type 2 force = 0.00056036 0.00058104 0.00185944
atom 33 type 2 force = 0.00069824 0.00004986 0.00197662
atom 34 type 2 force = 0.00007865 -0.00031354 -0.00024944
atom 35 type 2 force = 0.00040935 -0.00065039 0.00079960
atom 36 type 1 force = 0.00054453 -0.00050520 -0.00081090
atom 37 type 1 force = -0.00014881 0.00019052 -0.00056561
atom 38 type 1 force = -0.00069173 0.00086720 0.00049374
atom 39 type 1 force = -0.00032728 -0.00048677 0.00049346
atom 40 type 2 force = 0.00005298 -0.00003038 0.00057008
atom 41 type 2 force = 0.00052392 0.00031805 0.00092472
atom 42 type 2 force = 0.00053091 0.00148619 0.00034716
atom 43 type 2 force = -0.00139237 -0.00074654 -0.00130242
atom 44 type 2 force = -0.00015835 0.00027715 -0.00041422
atom 45 type 2 force = 0.00098086 -0.00018579 -0.00095187
atom 46 type 2 force = -0.00064724 -0.00000916 0.00016756
atom 47 type 2 force = 0.00368611 -0.00002795 0.00045003
atom 48 type 1 force = 0.00031498 -0.00033410 -0.00002164
atom 49 type 1 force = -0.00072047 0.00063453 0.00013858
atom 50 type 1 force = 0.00054850 0.00029128 0.00078326
atom 51 type 1 force = -0.00018902 0.00061944 0.00105489
atom 52 type 2 force = -0.00043475 0.00002882 0.00006407
atom 53 type 2 force = -0.00056709 0.00012075 0.00041822
atom 54 type 2 force = -0.00056741 0.00024715 0.00023894
atom 55 type 2 force = -0.00041280 0.00059675 0.00160623
atom 56 type 2 force = 0.00014651 0.00028960 0.00159954
atom 57 type 2 force = -0.00171450 0.00002096 0.00247953
atom 58 type 2 force = -0.00017183 0.00085781 0.00007596
atom 59 type 2 force = -0.00102680 0.00054910 -0.00040500
atom 60 type 1 force = -0.00009379 0.00014378 -0.00127470
atom 61 type 1 force = 0.00012531 -0.00025665 -0.00112033
atom 62 type 1 force = 0.00080427 -0.00056558 0.00101772
atom 63 type 1 force = -0.00498284 0.00033298 -0.00350540
atom 64 type 2 force = -0.00086830 0.00066374 0.00055719
atom 65 type 2 force = -0.00073070 -0.00057656 0.00125530
atom 66 type 2 force = -0.00083096 -0.00034313 -0.00035115
atom 67 type 2 force = 0.00106363 -0.00040306 -0.00077587
atom 68 type 2 force = 0.00071954 0.00035647 -0.00132880
atom 69 type 2 force = 0.00017170 0.00042807 -0.00121455
atom 70 type 2 force = -0.00025769 -0.00395602 0.00174604
atom 71 type 2 force = -0.00129773 -0.00071931 0.00039821
atom 72 type 1 force = -0.00301732 -0.00065251 0.00435206
atom 73 type 1 force = 0.00329464 0.00030046 0.00470849
atom 74 type 1 force = 0.00484552 -0.00038429 -0.00313326
atom 75 type 1 force = 0.00022645 -0.00012545 0.00117296
atom 76 type 2 force = -0.00037719 0.00045763 -0.00319435
atom 77 type 2 force = -0.00040814 0.00008839 0.00005440
atom 78 type 2 force = 0.00033602 -0.00001990 0.00046392
atom 79 type 2 force = 0.00028389 -0.00067385 0.00205674
atom 80 type 2 force = -0.00004079 0.00009821 -0.00339820
atom 81 type 2 force = -0.00030699 -0.00038710 0.00080237
atom 82 type 2 force = 0.00008637 -0.00026351 -0.00008527
atom 83 type 2 force = -0.00156333 0.00023433 0.00055603
atom 84 type 1 force = -0.00025828 -0.00004507 0.00074608
atom 85 type 1 force = 0.00057079 -0.00060726 -0.00014710
atom 86 type 1 force = -0.00011808 -0.00005027 0.00081874
atom 87 type 1 force = -0.00282270 0.00131933 -0.00472331
atom 88 type 2 force = -0.00158720 0.00067537 0.00032135
atom 89 type 2 force = -0.00039389 -0.00111775 0.00005539
atom 90 type 2 force = -0.00056433 -0.00005048 -0.00167901
atom 91 type 2 force = -0.00014824 0.00003539 -0.00627238
atom 92 type 2 force = -0.00205334 0.00037334 -0.00044205
atom 93 type 2 force = -0.00025693 0.00472185 0.00131091
atom 94 type 2 force = -0.00366386 0.00012575 0.00058219
atom 95 type 1 force = -0.00339605 -0.00077984 0.00213525
atom 96 type 1 force = 0.00430043 0.00036977 0.00195456
atom 97 type 1 force = 0.00347151 -0.00182346 -0.00493084
Total force = 0.025508 Total SCF correction = 0.000128
Stephan Rix
Institute for Inorganic und Analytical Chemistry
Johannes Gutenberg-University Mainz, Germany
Date: Wed, 15 Sep 2010 17:10:07 +0200
From: Stefano de Gironcoli <degironc at sissa.it>
Subject: Re: [Pw_forum] problems with converge of geometric
optimization
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <4C90E1CF.6040400 at sissa.it>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
This happens when the energy landscape become noisy compared with the
expected energy decrease in the relaxation steps.
This can happen when you are very close to the minimum.
How large are your forces ? How tight is your force/energy threshold ?
stefano
Stephan Rix wrote:
> I am trying to calculate an H-center in CaF2, and I am having trouble with
> the geometry optimization.
> I have tried adjusting various parameters such as ion dynamics, trust
> radius, convergence tresholds, but it seems that convergence cannot be
> improved.
>
> Using bfgs I always get the following error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%
> from bfgs : error # 1
> bfgs history already reset at previous step
> %%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Alternatively the electonic convergence gets extremely slow.
>
> In addition, no matter what parameters I adjust the total forces in the
> system never converge, e.g.
> Total force = 0.026394 Total SCF correction = 0.000314
> Total force = 0.018379 Total SCF correction = 0.000282
> Total force = 0.018824 Total SCF correction = 0.000120
> Total force = 0.018857 Total SCF correction = 0.000155
> Total force = 0.020215 Total SCF correction = 0.000193
> Total force = 0.058765 Total SCF correction = 0.000241
> Total force = 0.016998 Total SCF correction = 0.000205
> Total force = 0.042967 Total SCF correction = 0.000238
> Total force = 0.106226 Total SCF correction = 0.000073
> Total force = 0.137142 Total SCF correction = 0.000071
> Total force = 0.109549 Total SCF correction = 0.000108
> Total force = 0.068723 Total SCF correction = 0.000103
> Total force = 0.076599 Total SCF correction = 0.000168
> Total force = 0.033233 Total SCF correction = 0.000342
> Total force = 0.026883 Total SCF correction = 0.000248
> Total force = 0.025846 Total SCF correction = 0.000378
> Total force = 0.025596 Total SCF correction = 0.000225
> Total force = 0.025482 Total SCF correction = 0.000275
> Total force = 0.025508 Total SCF correction = 0.000128
>
> I am thankful for any suggestions.
>
> Stephan Rix
> Institute for Inorganic und Analytical Chemistry
> Johannes Gutenberg-University Mainz, Germany
>
>
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>
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