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<div class="moz-cite-prefix">Dear Mauro,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">a small trick to try sometimes when
bfgs is stuck in a loop is to remove the "prefix.bfgs" file in
outdir,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best Regards,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Matic Poberznik</div>
<div class="moz-cite-prefix">
<pre class="moz-signature" cols="72">--
Matic Poberznik
CNR-IOM Democritos c/o SISSA, via Bonomea 265, Trieste, Italy </pre>
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<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 5/12/21 12:41 PM, Mauro Sgroi wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAHW1DxJNxb0t3z+dXq3HsDqt6B7SJYbOnU0YO+D0SBjQj_uaWw@mail.gmail.com">
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<div>Dear users,</div>
<div>I'm writing to ask for help with a geometry optimization of
Li2TiS3.</div>
<div>For a particular structure the BFGS algorithm gives the
message CASE: energy _new > energy _old and the
optimization starts oscillating between the same energy
values.
</div>
<div><br>
</div>
<div>For example:<br>
</div>
<div> number of scf cycles = 184<br>
number of bfgs steps = 4<br>
<br>
energy old = -3664.4342647062 Ry<br>
energy new = -3664.4341932047 Ry<br>
<br>
CASE: energy _new > energy _old<br>
<br>
new trust radius = 0.0000060248 bohr<br>
<br>
trust_radius < trust_radius_min<br>
<br>
resetting bfgs history<br>
<br>
new conv_thr = 1.0E-11 Ry<br>
</div>
<div> <br>
</div>
<div> number of scf cycles = 185<br>
number of bfgs steps = 4<br>
<br>
energy old = -3664.4342647062 Ry<br>
energy new = -3664.4341596224 Ry<br>
<br>
CASE: energy _new > energy _old<br>
<br>
new trust radius = 0.0002779227 bohr<br>
new conv_thr = 1.0E-11 Ry</div>
<div><br>
</div>
<div> number of scf cycles = 186<br>
number of bfgs steps = 4<br>
<br>
energy old = -3664.4342647062 Ry<br>
energy new = -3664.4341932047 Ry<br>
<br>
CASE: energy _new > energy _old<br>
<br>
new trust radius = 0.0000060248 bohr<br>
<br>
trust_radius < trust_radius_min<br>
<br>
resetting bfgs history<br>
<br>
new conv_thr = 1.0E-11 Ry</div>
<div><br>
</div>
<div> </div>
<div>My input is below. I played a bit with the values of the
trust_radius min and max and also tried the damped
optimization with no results.</div>
<div>Have you any suggestions to solve this issue?</div>
<div>Thanks a lot and best regards,</div>
<div>Mauro Sgroi.</div>
<div>Centro Ricerche FIAT</div>
<div><br>
</div>
<div>&CONTROL<br>
title = 'Li2TiS3'<br>
pseudo_dir =
'/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'<br>
prefix = 'POSCAR-1012.xyz'<br>
outdir =
'/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'<br>
calculation = 'relax'<br>
disk_io = 'none'<br>
nstep = 500<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
A = 10.736<br>
nat = 54<br>
ntyp = 3<br>
ecutwfc = 52<br>
ecutrho = 575<br>
occupations = 'smearing'<br>
degauss = 0.005<br>
smearing = 'mv'<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 100<br>
conv_thr = 1.0D-9<br>
diago_thr_init = 1e-4<br>
startingpot = 'atomic'<br>
startingwfc = 'atomic'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.1<br>
diagonalization = 'david'<br>
diago_david_ndim = 4<br>
scf_must_converge = .false.<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
trust_radius_max = 1.5<br>
trust_radius_min = 1.0d-4<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Li 6.941 Li.pbesol-sl-kjpaw_psl.1.0.0.UPF<br>
Ti 47.867 Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF<br>
S 32.06 S.pbesol-nl-kjpaw_psl.1.0.0.UPF<br>
<br>
K_POINTS {gamma}<br>
<br>
CELL_PARAMETERS {alat}<br>
0.000000 0.707107 0.707107 <br>
0.707107 0.000000 0.707107 <br>
0.707107 0.707107 0.000000<br>
<br>
ATOMIC_POSITIONS {CRYSTAL}<br>
S 0.1633831501 0.1505176116
0.1670420977<br>
S 0.8343669301 0.8304670782
0.8418548293<br>
S 0.1790412476 0.1764413502
0.4935621000<br>
S 0.8247343817 0.8408510709
0.4917316687<br>
S 0.1694651936 0.5002232433
0.1698005825<br>
S 0.8212707269 0.5090769817
0.8266090665<br>
S 0.4974749523 0.1673871640
0.1804228455<br>
S 0.4927868323 0.8404319567
0.8296118314<br>
S 0.1692023862 0.8072918196
0.8335429994<br>
S 0.4890640593 0.1774332300
0.5033543118<br>
S 0.1641898391 0.8317001666
0.4917151005<br>
S 0.4912509798 0.4872129048
0.1840572305<br>
S 0.1641576299 0.4968050469
0.8418554032<br>
S 0.8474555693 0.1703269784
0.1606609978<br>
S 0.8507828797 0.1558342390
0.8390628857<br>
S 0.1743639033 0.4835156874
0.5118083355<br>
S 0.8447227515 0.1643048203
0.4777090676<br>
S 0.1590903063 0.8641836879
0.1479836531<br>
S 0.4727465739 0.1769467379
0.8347894587<br>
S 0.8594550184 0.8282327233
0.1509046931<br>
S 0.1615534801 0.1693308123
0.8476401199<br>
S 0.8542522557 0.4928254752
0.1478553155<br>
S 0.4891060282 0.8469926505
0.1578063062<br>
S 0.5072663898 0.5105322763
0.8198128542<br>
S 0.8244012240 0.5104213752
0.4987828905<br>
S 0.4982413076 0.8198464677
0.5160373591<br>
S 0.4783486409 0.4993651057
0.5240038320<br>
Ti -0.0265989094 0.0242519853
0.0081914789<br>
Ti 0.3631233375 -0.0215014503
-0.0102111071<br>
Ti 0.0266113267 0.3269523470
0.0099648008<br>
Ti -0.0075871154 -0.0172900760
0.3646703424<br>
Ti 0.3419155890 0.3288881722
0.6436175035<br>
Ti 0.3571094741 0.6656725341
0.6686450804<br>
Ti 0.6930348083 0.6408751632
0.6601932583<br>
Ti -0.0207406070 0.6850583681
-0.0154635777<br>
Ti 0.3285981104 0.3393287536
0.3118356500<br>
Li 0.6587856458 0.6678472981
0.3328700152<br>
Li 0.6556429250 0.3430241928
0.3388163527<br>
Li 0.3345541443 0.6611504368
0.3292467652<br>
Li 0.6715595113 0.3269333260
0.6678239753<br>
Li 0.0060226298 0.6605967591
0.3365283850<br>
Li 0.0126944052 0.3286927896
0.3395337969<br>
Li -0.0038974319 0.3373998592
0.6566343563<br>
Li 0.6576999667 0.0033507055
0.3346167570<br>
Li 0.3246726313 0.0045111369
0.6656645737<br>
Li 0.3330391120 0.0093228380
0.3367520122<br>
Li 0.3419873713 0.3234714033
0.0165197646<br>
Li 0.3395750477 0.6570272725
0.0135071994<br>
Li 0.6551579591 0.3336210050
0.0149205898<br>
Li 0.6653074562 0.0041400082
0.0044649389<br>
Li 0.0073038566 0.0092546868
0.6496021276<br>
Li 0.6635360145 0.0085920982
0.6662860686<br>
Li 0.6489610883 0.6668026630
0.0048670464<br>
Li -0.0102428937 0.6735271531
0.6598841003<br>
</div>
<div><br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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