[QE-users] SCF energy tolerance of GGA+U for Er2O3
Paolo Giannozzi
p.giannozzi at gmail.com
Mon Dec 17 11:57:41 CET 2018
Positive total energies are almost invariably a sign of a wrong structure -
Paolo
On Mon, Dec 17, 2018 at 8:41 AM David Foster <davidfoster751 at yahoo.com>
wrote:
> Hi
> I used revpbe to optimize Er2O3 primitive cell. Everything is OK. Now, I
> need DFT+U for DOS and Band. SCF energy fluctuate as follows:
> =================
> estimated scf accuracy < 39.48681516 Ry
> estimated scf accuracy < 62.66497979 Ry
> estimated scf accuracy < 63.09572639 Ry
> estimated scf accuracy < 65.51102942 Ry
> estimated scf accuracy < 38.91981596 Ry
> estimated scf accuracy < 39.16118677 Ry
> estimated scf accuracy < 65.24746072 Ry
> estimated scf accuracy < 81.25768469 Ry
> estimated scf accuracy < 83.63928837 Ry
> estimated scf accuracy < 78.22312608 Ry
> estimated scf accuracy < 70.08066621 Ry
> estimated scf accuracy < 66.42158960 Ry
> estimated scf accuracy < 55.83405116 Ry
> estimated scf accuracy < 54.30262362 Ry
> estimated scf accuracy < 31.70735190 Ry
> estimated scf accuracy < 35.65134657 Ry
> estimated scf accuracy < 38.08212833 Ry
> estimated scf accuracy < 37.82156916 Ry
> estimated scf accuracy < 8.30484867 Ry
> estimated scf accuracy < 17.05143657 Ry
> estimated scf accuracy < 16.85399058 Ry
> estimated scf accuracy < 17.27497482 Ry
> estimated scf accuracy < 7.37306474 Ry
> estimated scf accuracy < 7.95583285 Ry
> estimated scf accuracy < 8.03418270 Ry
> estimated scf accuracy < 15.08314663 Ry
> estimated scf accuracy < 14.83297715 Ry
> estimated scf accuracy < 48.43672832 Ry
> estimated scf accuracy < 52.44897671 Ry
> estimated scf accuracy < 12.74671487 Ry
> estimated scf accuracy < 40.31811669 Ry
> estimated scf accuracy < 19.32262516 Ry
> estimated scf accuracy < 27.27358109 Ry
> estimated scf accuracy < 345.44964154 Ry
> estimated scf accuracy < 123.36609528 Ry
> estimated scf accuracy < 119.14228290 Ry
> estimated scf accuracy < 116.83678045 Ry
> estimated scf accuracy < 117.74401387 Ry
> estimated scf accuracy < 181.29702486 Ry
> estimated scf accuracy < 180.04206377 Ry
> estimated scf accuracy < 151.90818606 Ry
> estimated scf accuracy < 141.35828132 Ry
> estimated scf accuracy < 168.85573261 Ry
> estimated scf accuracy < 135.56334254 Ry
> estimated scf accuracy < 79.93385392 Ry
> estimated scf accuracy < 85.33637732 Ry
> estimated scf accuracy < 95.64968100 Ry
> estimated scf accuracy < 55.79689175 Ry
> estimated scf accuracy < 55.26482299 Ry
> estimated scf accuracy < 54.58782920 Ry
> estimated scf accuracy < 135.62051557 Ry
> estimated scf accuracy < 138.39169551 Ry
> estimated scf accuracy < 166.62307406 Ry
> estimated scf accuracy < 132.82418933 Ry
> estimated scf accuracy < 148.82628809 Ry
> estimated scf accuracy < 114.39893792 Ry
> estimated scf accuracy < 48.32881238 Ry
> estimated scf accuracy < 262.66993710 Ry
> estimated scf accuracy < 176.68031395 Ry
> estimated scf accuracy < 187.83180834 Ry
> estimated scf accuracy < 267.53233975 Ry
> estimated scf accuracy < 265.56657262 Ry
> estimated scf accuracy < 70.58100989 Ry
> estimated scf accuracy < 74.04771777 Ry
> estimated scf accuracy < 72.79391958 Ry
> estimated scf accuracy < 54.58647026 Ry
> estimated scf accuracy < 63.99394382 Ry
> estimated scf accuracy < 53.24009783 Ry
> estimated scf accuracy < 51.00617518 Ry
> estimated scf accuracy < 44.50595942 Ry
> estimated scf accuracy < 38.49013470 Ry
> estimated scf accuracy < 55.18210929 Ry
> estimated scf accuracy < 56.64217959 Ry
> estimated scf accuracy < 56.29693753 Ry
> estimated scf accuracy < 70.43212315 Ry
> estimated scf accuracy < 66.94323095 Ry
> estimated scf accuracy < 63.21746180 Ry
> estimated scf accuracy < 64.75245613 Ry
> estimated scf accuracy < 65.45080268 Ry
> estimated scf accuracy < 62.81184523 Ry
> estimated scf accuracy < 64.90143507 Ry
> estimated scf accuracy < 71.61145717 Ry
> estimated scf accuracy < 64.67931817 Ry
> estimated scf accuracy < 71.57778462 Ry
> estimated scf accuracy < 67.13110887 Ry
> estimated scf accuracy < 68.64481698 Ry
> estimated scf accuracy < 77.40931903 Ry
> estimated scf accuracy < 74.95430924 Ry
> estimated scf accuracy < 71.25096191 Ry
> estimated scf accuracy < 99.82470246 Ry
> estimated scf accuracy < 95.68431196 Ry
> estimated scf accuracy < 74.53122385 Ry
> estimated scf accuracy < 79.90638844 Ry
> estimated scf accuracy < 77.95090442 Ry
> estimated scf accuracy < 90.05254015 Ry
> estimated scf accuracy < 104.49208341 Ry
> estimated scf accuracy < 76.36171123 Ry
> estimated scf accuracy < 330.66085476 Ry
> estimated scf accuracy < 68.66198754 Ry
> estimated scf accuracy < 70.97094587 Ry
> estimated scf accuracy < 119.98701399 Ry
> estimated scf accuracy < 95.84188926 Ry
> estimated scf accuracy < 98.74837764 Ry
> estimated scf accuracy < 76.09120359 Ry
> estimated scf accuracy < 90.44655351 Ry
> estimated scf accuracy < 108.84186724 Ry
> estimated scf accuracy < 101.85678536 Ry
> estimated scf accuracy < 90.19205442 Ry
> estimated scf accuracy < 127.93229808 Ry
> estimated scf accuracy < 205.68374028 Ry
> estimated scf accuracy < 209.39668402 Ry
> estimated scf accuracy < 203.16399961 Ry
> estimated scf accuracy < 323.27418261 Ry
> estimated scf accuracy < 210.92987342 Ry
> estimated scf accuracy < 197.27414962 Ry
> estimated scf accuracy < 206.43134043 Ry
> estimated scf accuracy < 207.76595808 Ry
> estimated scf accuracy < 277.50406647 Ry
> estimated scf accuracy < 187.57967381 Ry
> estimated scf accuracy < 193.93947135 Ry
> estimated scf accuracy < 265.81863553 Ry
> estimated scf accuracy < 202.50262990 Ry
> estimated scf accuracy < 188.82991960 Ry
> estimated scf accuracy < 156.58365526 Ry
> estimated scf accuracy < 169.65397983 Ry
> estimated scf accuracy < 194.32824530 Ry
> estimated scf accuracy < 173.38182319 Ry
> estimated scf accuracy < 177.32600317 Ry
> estimated scf accuracy < 193.46206190 Ry
> estimated scf accuracy < 186.11196064 Ry
> estimated scf accuracy < 316.68243165 Ry
> estimated scf accuracy < 138.31079146 Ry
> estimated scf accuracy < 240.40273204 Ry
> estimated scf accuracy < 89.06972399 Ry
> estimated scf accuracy < 693.58948759 Ry
> estimated scf accuracy < 90.46373606 Ry
> estimated scf accuracy < 177.78043137 Ry
> estimated scf accuracy < 133.81633398 Ry
> estimated scf accuracy < 121.65876324 Ry
> estimated scf accuracy < 170.76008977 Ry
> estimated scf accuracy < 89.93213138 Ry
> estimated scf accuracy < 125.42383236 Ry
> estimated scf accuracy < 64.72489164 Ry
> estimated scf accuracy < 74.48939853 Ry
> estimated scf accuracy < 59.44750804 Ry
> estimated scf accuracy < 77.66340492 Ry
> estimated scf accuracy < 65.96963593 Ry
> estimated scf accuracy < 61.95377731 Ry
> estimated scf accuracy < 62.09495577 Ry
> estimated scf accuracy < 59.34725467 Ry
> estimated scf accuracy < 54.26487763 Ry
> estimated scf accuracy < 52.50806588 Ry
> estimated scf accuracy < 144.26244483 Ry
> estimated scf accuracy < 83.36553200 Ry
> estimated scf accuracy < 81.27930318 Ry
> estimated scf accuracy < 38.18681770 Ry
> estimated scf accuracy < 66.72562005 Ry
> estimated scf accuracy < 55.78166039 Ry
> estimated scf accuracy < 45.04142861 Ry
> estimated scf accuracy < 51.94485912 Ry
> estimated scf accuracy < 64.02432962 Ry
> estimated scf accuracy < 43.25281970 Ry
> estimated scf accuracy < 39.85085676 Ry
> estimated scf accuracy < 42.28949189 Ry
> estimated scf accuracy < 42.15500035 Ry
> estimated scf accuracy < 44.92595792 Ry
> estimated scf accuracy < 42.92217973 Ry
> estimated scf accuracy < 41.14660420 Ry
> estimated scf accuracy < 33.76111497 Ry
> estimated scf accuracy < 36.30922773 Ry
> estimated scf accuracy < 42.41627852 Ry
> estimated scf accuracy < 26.53607050 Ry
> estimated scf accuracy < 23.35713507 Ry
> estimated scf accuracy < 35.35381963 Ry
> estimated scf accuracy < 33.73697366 Ry
> estimated scf accuracy < 41.47668706 Ry
> estimated scf accuracy < 54.47747030 Ry
> estimated scf accuracy < 52.44717536 Ry
> estimated scf accuracy < 35.62514139 Ry
> estimated scf accuracy < 30.18801732 Ry
> estimated scf accuracy < 32.66593600 Ry
> estimated scf accuracy < 48.77726292 Ry
> estimated scf accuracy < 51.93212119 Ry
> estimated scf accuracy < 163.66637289 Ry
> estimated scf accuracy < 35.46492437 Ry
> estimated scf accuracy < 36.91235711 Ry
> estimated scf accuracy < 38.94047744 Ry
> estimated scf accuracy < 35.87253320 Ry
> estimated scf accuracy < 35.03091053 Ry
> estimated scf accuracy < 25.26778696 Ry
> estimated scf accuracy < 26.32872555 Ry
> estimated scf accuracy < 26.83106638 Ry
> estimated scf accuracy < 40.88975859 Ry
> estimated scf accuracy < 44.57784533 Ry
> estimated scf accuracy < 47.15018225 Ry
> estimated scf accuracy < 38.96398342 Ry
> estimated scf accuracy < 39.31740741 Ry
> estimated scf accuracy < 38.38797556 Ry
> estimated scf accuracy < 48.67597409 Ry
> estimated scf accuracy < 40.22574788 Ry
> estimated scf accuracy < 41.27480928 Ry
> estimated scf accuracy < 49.23192535 Ry
> estimated scf accuracy < 47.84597561 Ry
> estimated scf accuracy < 50.76061519 Ry
> estimated scf accuracy < 48.22713049 Ry
> estimated scf accuracy < 49.51510448 Ry
> estimated scf accuracy < 39.54220671 Ry
> estimated scf accuracy < 40.83755008 Ry
> estimated scf accuracy < 40.37505755 Ry
> estimated scf accuracy < 39.63281021 Ry
> estimated scf accuracy < 44.11275267 Ry
> estimated scf accuracy < 52.09821042 Ry
> estimated scf accuracy < 68.71110162 Ry
> estimated scf accuracy < 54.38442521 Ry
> estimated scf accuracy < 50.11940271 Ry
> estimated scf accuracy < 46.26788351 Ry
> estimated scf accuracy < 46.14842958 Ry
> estimated scf accuracy < 44.01420084 Ry
> estimated scf accuracy < 45.91155379 Ry
> estimated scf accuracy < 46.20494204 Ry
> estimated scf accuracy < 55.97105352 Ry
> estimated scf accuracy < 59.91949084 Ry
> estimated scf accuracy < 58.58563074 Ry
> estimated scf accuracy < 60.50005556 Ry
> estimated scf accuracy < 61.73903894 Ry
> estimated scf accuracy < 74.50035427 Ry
> estimated scf accuracy < 75.30131742 Ry
> estimated scf accuracy < 88.31241276 Ry
> estimated scf accuracy < 62.02567356 Ry
> estimated scf accuracy < 62.29877576 Ry
> estimated scf accuracy < 101.38594311 Ry
> estimated scf accuracy < 25.21637422 Ry
> estimated scf accuracy < 56.88614577 Ry
> estimated scf accuracy < 40.62806908 Ry
> estimated scf accuracy < 47.16894486 Ry
> estimated scf accuracy < 51.96249441 Ry
> estimated scf accuracy < 51.66802193 Ry
> estimated scf accuracy < 44.13808214 Ry
> estimated scf accuracy < 47.39722740 Ry
> estimated scf accuracy < 72.96574362 Ry
> estimated scf accuracy < 48.40675130 Ry
> estimated scf accuracy < 54.71766978 Ry
> estimated scf accuracy < 53.72919392 Ry
> estimated scf accuracy < 63.08143555 Ry
> estimated scf accuracy < 50.11679835 Ry
> estimated scf accuracy < 57.04256489 Ry
> estimated scf accuracy < 59.26364623 Ry
> estimated scf accuracy < 52.88279459 Ry
> estimated scf accuracy < 50.56077057 Ry
> estimated scf accuracy < 53.04271766 Ry
> estimated scf accuracy < 57.93697584 Ry
> estimated scf accuracy < 53.28009604 Ry
> estimated scf accuracy < 57.14319995 Ry
> estimated scf accuracy < 53.14879718 Ry
> estimated scf accuracy < 47.46072642 Ry
> estimated scf accuracy < 43.22452098 Ry
> estimated scf accuracy < 57.84839774 Ry
> estimated scf accuracy < 46.03708356 Ry
> estimated scf accuracy < 62.30129052 Ry
> estimated scf accuracy < 42.13022544 Ry
> estimated scf accuracy < 25.23950870 Ry
> estimated scf accuracy < 36.28371876 Ry
> estimated scf accuracy < 16.35791300 Ry
> estimated scf accuracy < 36.87360515 Ry
> estimated scf accuracy < 22.34824993 Ry
> estimated scf accuracy < 27.32562387 Ry
> estimated scf accuracy < 23.76797162 Ry
> estimated scf accuracy < 24.31005393 Ry
> estimated scf accuracy < 26.04712575 Ry
> estimated scf accuracy < 32.70910422 Ry
> estimated scf accuracy < 31.93157313 Ry
> estimated scf accuracy < 31.13942944 Ry
> estimated scf accuracy < 30.58151335 Ry
> estimated scf accuracy < 32.77568125 Ry
> estimated scf accuracy < 33.36438010 Ry
> estimated scf accuracy < 32.32858681 Ry
> estimated scf accuracy < 34.26193546 Ry
> estimated scf accuracy < 32.62561133 Ry
> estimated scf accuracy < 33.62838721 Ry
> estimated scf accuracy < 34.42759227 Ry
> estimated scf accuracy < 34.68381169 Ry
> estimated scf accuracy < 34.73751924 Ry
> estimated scf accuracy < 35.96189663 Ry
> estimated scf accuracy < 38.17313114 Ry
> estimated scf accuracy < 37.69239006 Ry
> estimated scf accuracy < 37.27675951 Ry
> estimated scf accuracy < 36.88396409 Ry
> estimated scf accuracy < 45.39867197 Ry
> estimated scf accuracy < 26.04909492 Ry
> estimated scf accuracy < 26.25058539 Ry
> estimated scf accuracy < 33.71788986 Ry
> estimated scf accuracy < 43.58627885 Ry
> estimated scf accuracy < 43.71228727 Ry
> estimated scf accuracy < 41.15296017 Ry
> estimated scf accuracy < 38.51022963 Ry
> estimated scf accuracy < 63.61687093 Ry
> estimated scf accuracy < 43.69307980 Ry
> estimated scf accuracy < 34.29548530 Ry
> estimated scf accuracy < 27.28508249 Ry
> estimated scf accuracy < 29.62311313 Ry
> estimated scf accuracy < 37.19164499 Ry
> estimated scf accuracy < 20.56775996 Ry
> estimated scf accuracy < 37.69423735 Ry
> estimated scf accuracy < 29.17849852 Ry
> estimated scf accuracy < 26.00473761 Ry
> estimated scf accuracy < 23.76594024 Ry
> estimated scf accuracy < 23.21848456 Ry
> estimated scf accuracy < 20.90385612 Ry
> estimated scf accuracy < 23.09306648 Ry
> estimated scf accuracy < 25.13522218 Ry
> estimated scf accuracy < 35.23715114 Ry
> estimated scf accuracy < 33.51404480 Ry
> estimated scf accuracy < 28.44817888 Ry
> estimated scf accuracy < 16.64453883 Ry
> estimated scf accuracy < 17.83603926 Ry
> estimated scf accuracy < 18.55217446 Ry
> estimated scf accuracy < 17.31054515 Ry
> estimated scf accuracy < 15.58446941 Ry
> estimated scf accuracy < 17.80117154 Ry
> estimated scf accuracy < 18.43561964 Ry
> estimated scf accuracy < 21.45712220 Ry
> estimated scf accuracy < 30.53796618 Ry
> estimated scf accuracy < 30.95462938 Ry
> estimated scf accuracy < 48.66577062 Ry
> estimated scf accuracy < 60.77269708 Ry
> estimated scf accuracy < 59.70567432 Ry
> estimated scf accuracy < 51.21144637 Ry
> estimated scf accuracy < 31.09226226 Ry
> estimated scf accuracy < 30.71113015 Ry
> estimated scf accuracy < 29.72910118 Ry
> estimated scf accuracy < 40.08148940 Ry
> estimated scf accuracy < 26.79220289 Ry
> estimated scf accuracy < 30.71049886 Ry
>
> =============================================
>
> this is my input:
> -----------------------
> &CONTROL
> title = 'Er2O3'
> calculation = 'scf'
> restart_mode = 'from_scratch'
> outdir = './Er2O3',
> pseudo_dir = './'
> prefix = 'Er2O3'
> disk_io = 'default'
> verbosity = 'default'
> etot_conv_thr=5.0D-5
> forc_conv_thr=1.0D-3
> nstep=1000
> wf_collect=.true.
> /
> &SYSTEM
> ibrav = 0
> nat = 40
> ntyp = 2
> ecutwfc = 135
> ecutrho = 578
> ! starting_magnetization(1)=0.0
> ! starting_magnetization(2)=0.2
> ! starting_magnetization(3)=-0.2
> ! tot_magnetization=0.0
> ! nspin=2
> occupations='smearing'
> degauss=0.0005
> smearing='gaussian'
> ! occupations='fixed'
> nbnd=340
> lda_plus_u=.true.
> hubbard_u(2)=6.0
> ! hubbard_u(3)=1D-40
> ! hubbard_alpha(2)=-0.08
> ! hubbard_alpha(3)=-0.08
>
> /
> &ELECTRONS
> electron_maxstep = 10000
> conv_thr = 1.0D-5
> mixing_mode = 'plain'
> mixing_beta = 0.0005
> mixing_ndim = 25
> diagonalization = 'davidson'
> ! diago_thr_init=1.0D-11
> ! diago_david_ndim=10
> ! startingwfc='file'
> ! startingpot='file'
> /
> &IONS
> ion_dynamics = 'bfgs'
> /
> &CELL
> cell_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> O 15.999 O.revpbe-nl-rrkjus_psl.1.0.0.UPF
> Er 167.259 Er.revpbe-spdfn-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> O 0.010082090 0.471347571 0.739965385
> O 0.231384068 0.270115004 0.760035636
> O 0.268617329 0.028651819 0.038732695
> O 0.229887093 0.461268860 0.489921172
> O 0.461265747 0.489918759 0.229885162
> O 0.739964097 0.010081013 0.471348511
> O 0.270115257 0.760034878 0.231382923
> O 0.038732435 0.268618497 0.028654858
> O 0.471350430 0.739967950 0.010082195
> O 0.760033246 0.231382865 0.270114909
> O 0.028652110 0.038733351 0.268619479
> O 0.489919813 0.229882339 0.461267702
> O 0.989917910 0.528652429 0.260034615
> O 0.768615932 0.729884996 0.239964364
> O 0.731382671 0.971348181 0.961267305
> O 0.770112907 0.538731140 0.510078828
> O 0.510080187 0.770117661 0.538732298
> O 0.971347890 0.961266649 0.731380521
> O 0.239966754 0.768617135 0.729885091
> O 0.528649570 0.260032050 0.989917805
> O 0.961267565 0.731381503 0.971345142
> O 0.729884743 0.239965122 0.768617077
> O 0.260035903 0.989918987 0.528651489
> O 0.538734253 0.510081241 0.770114838
> Er 0.249999819 0.025660858 0.775664192
> Er 0.724340363 0.750001510 0.474337741
> Er 0.474340661 0.724343127 0.750003924
> Er 0.775659297 0.249997699 0.025661937
> Er 0.025657310 0.775660989 0.249994851
> Er 0.750002901 0.474339735 0.724338874
> Er 0.750000181 0.974339142 0.224335808
> Er 0.275659637 0.249998490 0.525662259
> Er 0.525659339 0.275656873 0.249996076
> Er 0.224340703 0.750002301 0.974338063
> Er 0.974342690 0.224339011 0.750005149
> Er 0.249997099 0.525660265 0.275661126
> Er 0.500000000 0.500000000 0.000000000
> Er 0.500000000 -0.000000000 0.500000000
> Er -0.000000000 0.500000000 0.500000000
> Er 0.000000000 0.000000000 0.000000000
> CELL_PARAMETERS angstrom
> 7.429173569 -4.289249673 -3.032904624
> -0.000034471 8.578457674 -3.032930129
> 0.000046924 0.000009055 9.098816015
> K_POINTS automatic
> 2 2 2 0 0 0
> ============================
>
> Any help or comment is appreciated.
>
>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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