[QE-users] Neverending geometry optimization
Mauro Sgroi
maurofrancesco.sgroi at gmail.com
Wed May 12 12:41:41 CEST 2021
Dear users,
I'm writing to ask for help with a geometry optimization of Li2TiS3.
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.
For example:
number of scf cycles = 184
number of bfgs steps = 4
energy old = -3664.4342647062 Ry
energy new = -3664.4341932047 Ry
CASE: energy _new > energy _old
new trust radius = 0.0000060248 bohr
trust_radius < trust_radius_min
resetting bfgs history
new conv_thr = 1.0E-11 Ry
number of scf cycles = 185
number of bfgs steps = 4
energy old = -3664.4342647062 Ry
energy new = -3664.4341596224 Ry
CASE: energy _new > energy _old
new trust radius = 0.0002779227 bohr
new conv_thr = 1.0E-11 Ry
number of scf cycles = 186
number of bfgs steps = 4
energy old = -3664.4342647062 Ry
energy new = -3664.4341932047 Ry
CASE: energy _new > energy _old
new trust radius = 0.0000060248 bohr
trust_radius < trust_radius_min
resetting bfgs history
new conv_thr = 1.0E-11 Ry
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.
Have you any suggestions to solve this issue?
Thanks a lot and best regards,
Mauro Sgroi.
Centro Ricerche FIAT
&CONTROL
title = 'Li2TiS3'
pseudo_dir =
'/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'
prefix = 'POSCAR-1012.xyz'
outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
calculation = 'relax'
disk_io = 'none'
nstep = 500
/
&SYSTEM
ibrav = 0
A = 10.736
nat = 54
ntyp = 3
ecutwfc = 52
ecutrho = 575
occupations = 'smearing'
degauss = 0.005
smearing = 'mv'
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0D-9
diago_thr_init = 1e-4
startingpot = 'atomic'
startingwfc = 'atomic'
mixing_mode = 'plain'
mixing_beta = 0.1
diagonalization = 'david'
diago_david_ndim = 4
scf_must_converge = .false.
/
&IONS
ion_dynamics = 'bfgs'
trust_radius_max = 1.5
trust_radius_min = 1.0d-4
/
ATOMIC_SPECIES
Li 6.941 Li.pbesol-sl-kjpaw_psl.1.0.0.UPF
Ti 47.867 Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF
S 32.06 S.pbesol-nl-kjpaw_psl.1.0.0.UPF
K_POINTS {gamma}
CELL_PARAMETERS {alat}
0.000000 0.707107 0.707107
0.707107 0.000000 0.707107
0.707107 0.707107 0.000000
ATOMIC_POSITIONS {CRYSTAL}
S 0.1633831501 0.1505176116 0.1670420977
S 0.8343669301 0.8304670782 0.8418548293
S 0.1790412476 0.1764413502 0.4935621000
S 0.8247343817 0.8408510709 0.4917316687
S 0.1694651936 0.5002232433 0.1698005825
S 0.8212707269 0.5090769817 0.8266090665
S 0.4974749523 0.1673871640 0.1804228455
S 0.4927868323 0.8404319567 0.8296118314
S 0.1692023862 0.8072918196 0.8335429994
S 0.4890640593 0.1774332300 0.5033543118
S 0.1641898391 0.8317001666 0.4917151005
S 0.4912509798 0.4872129048 0.1840572305
S 0.1641576299 0.4968050469 0.8418554032
S 0.8474555693 0.1703269784 0.1606609978
S 0.8507828797 0.1558342390 0.8390628857
S 0.1743639033 0.4835156874 0.5118083355
S 0.8447227515 0.1643048203 0.4777090676
S 0.1590903063 0.8641836879 0.1479836531
S 0.4727465739 0.1769467379 0.8347894587
S 0.8594550184 0.8282327233 0.1509046931
S 0.1615534801 0.1693308123 0.8476401199
S 0.8542522557 0.4928254752 0.1478553155
S 0.4891060282 0.8469926505 0.1578063062
S 0.5072663898 0.5105322763 0.8198128542
S 0.8244012240 0.5104213752 0.4987828905
S 0.4982413076 0.8198464677 0.5160373591
S 0.4783486409 0.4993651057 0.5240038320
Ti -0.0265989094 0.0242519853 0.0081914789
Ti 0.3631233375 -0.0215014503 -0.0102111071
Ti 0.0266113267 0.3269523470 0.0099648008
Ti -0.0075871154 -0.0172900760 0.3646703424
Ti 0.3419155890 0.3288881722 0.6436175035
Ti 0.3571094741 0.6656725341 0.6686450804
Ti 0.6930348083 0.6408751632 0.6601932583
Ti -0.0207406070 0.6850583681 -0.0154635777
Ti 0.3285981104 0.3393287536 0.3118356500
Li 0.6587856458 0.6678472981 0.3328700152
Li 0.6556429250 0.3430241928 0.3388163527
Li 0.3345541443 0.6611504368 0.3292467652
Li 0.6715595113 0.3269333260 0.6678239753
Li 0.0060226298 0.6605967591 0.3365283850
Li 0.0126944052 0.3286927896 0.3395337969
Li -0.0038974319 0.3373998592 0.6566343563
Li 0.6576999667 0.0033507055 0.3346167570
Li 0.3246726313 0.0045111369 0.6656645737
Li 0.3330391120 0.0093228380 0.3367520122
Li 0.3419873713 0.3234714033 0.0165197646
Li 0.3395750477 0.6570272725 0.0135071994
Li 0.6551579591 0.3336210050 0.0149205898
Li 0.6653074562 0.0041400082 0.0044649389
Li 0.0073038566 0.0092546868 0.6496021276
Li 0.6635360145 0.0085920982 0.6662860686
Li 0.6489610883 0.6668026630 0.0048670464
Li -0.0102428937 0.6735271531 0.6598841003
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