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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