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