[QE-users] SCF energy tolerance of GGA+U for Er2O3
David Foster
davidfoster751 at yahoo.com
Mon Dec 17 08:41:03 CET 2018
HiI 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.
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