Try one of the following: - use the development version - use smearing='gauss'. Explanation here: https://gitlab.com/QEF/q-e/-/issues/81. I am aware of cases of oscillations between two configurations that were caused by this (now solved) problem.
Paolo On Wed, May 12, 2021 at 12:42 PM Mauro Sgroi <[email protected]> wrote: > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
