<div dir="ltr">Positive total energies are almost invariably a sign of a wrong structure - Paolo<br></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Dec 17, 2018 at 8:41 AM David Foster <<a href="mailto:davidfoster751@yahoo.com">davidfoster751@yahoo.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail-m_6434768139740652891ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px">Hi</div><div class="gmail-m_6434768139740652891ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px">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:</div><div class="gmail-m_6434768139740652891ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px">=================</div><div class="gmail-m_6434768139740652891ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px"><span>estimated scf accuracy   <     39.48681516 Ry<br>    estimated scf accuracy   <     62.66497979 Ry<br>    estimated scf accuracy   <     63.09572639 Ry<br>    estimated scf accuracy   <     65.51102942 Ry<br>    estimated scf accuracy   <     38.91981596 Ry<br>    estimated scf accuracy   <     39.16118677 Ry<br>    estimated scf accuracy   <     65.24746072 Ry<br>    estimated scf accuracy   <     81.25768469 Ry<br>    estimated scf accuracy   <     83.63928837 Ry<br>    estimated scf accuracy   <     78.22312608 Ry<br>    estimated scf accuracy   <     70.08066621 Ry<br>    estimated scf accuracy   <     66.42158960 Ry<br>    estimated scf accuracy   <     55.83405116 Ry<br>    estimated scf accuracy   <     54.30262362 Ry<br>    estimated scf accuracy   <     31.70735190 Ry<br>    estimated scf accuracy   <     35.65134657 Ry<br>    estimated scf accuracy   <     38.08212833 Ry<br>    estimated scf accuracy   <     37.82156916 Ry<br>    estimated scf accuracy   <      8.30484867 Ry<br>    estimated scf accuracy   <     17.05143657 Ry<br>    estimated scf accuracy   <     16.85399058 Ry<br>    estimated scf accuracy   <     17.27497482 Ry<br>    estimated scf accuracy   <      7.37306474 Ry<br>    estimated scf accuracy   <      7.95583285 Ry<br>    estimated scf accuracy   <      8.03418270 Ry<br>    estimated scf accuracy   <     15.08314663 Ry<br>    estimated scf accuracy   <     14.83297715 Ry<br>    estimated scf accuracy   <     48.43672832 Ry<br>    estimated scf accuracy   <     52.44897671 Ry<br>    estimated scf accuracy   <     12.74671487 Ry<br>    estimated scf accuracy   <     40.31811669 Ry<br>    estimated scf accuracy   <     19.32262516 Ry<br>    estimated scf accuracy   <     27.27358109 Ry<br>    estimated scf accuracy   <    345.44964154 Ry<br>    estimated scf accuracy   <    123.36609528 Ry<br>    estimated scf accuracy   <    119.14228290 Ry<br>    estimated scf accuracy   <    116.83678045 Ry<br>    estimated scf accuracy   <    117.74401387 Ry<br>    estimated scf accuracy   <    181.29702486 Ry<br>    estimated scf accuracy   <    180.04206377 Ry<br>    estimated scf accuracy   <    151.90818606 Ry<br>    estimated scf accuracy   <    141.35828132 Ry<br>    estimated scf accuracy   <    168.85573261 Ry<br>    estimated scf accuracy   <    135.56334254 Ry<br>    estimated scf accuracy   <     79.93385392 Ry<br>    estimated scf accuracy   <     85.33637732 Ry<br>    estimated scf accuracy   <     95.64968100 Ry<br>    estimated scf accuracy   <     55.79689175 Ry<br>    estimated scf accuracy   <     55.26482299 Ry<br>    estimated scf accuracy   <     54.58782920 Ry<br>    estimated scf accuracy   <    135.62051557 Ry<br>    estimated scf accuracy   <    138.39169551 Ry<br>    estimated scf accuracy   <    166.62307406 Ry<br>    estimated scf accuracy   <    132.82418933 Ry<br>    estimated scf accuracy   <    148.82628809 Ry<br>    estimated scf accuracy   <    114.39893792 Ry<br>    estimated scf accuracy   <     48.32881238 Ry<br>    estimated scf accuracy   <    262.66993710 Ry<br>    estimated scf accuracy   <    176.68031395 Ry<br>    estimated scf accuracy   <    187.83180834 Ry<br>    estimated scf accuracy   <    267.53233975 Ry<br>    estimated scf accuracy   <    265.56657262 Ry<br>    estimated scf accuracy   <     70.58100989 Ry<br>    estimated scf accuracy   <     74.04771777 Ry<br>    estimated scf accuracy   <     72.79391958 Ry<br>    estimated scf accuracy   <     54.58647026 Ry<br>    estimated scf accuracy   <     63.99394382 Ry<br>    estimated scf accuracy   <     53.24009783 Ry<br>    estimated scf accuracy   <     51.00617518 Ry<br>    estimated scf accuracy   <     44.50595942 Ry<br>    estimated scf accuracy   <     38.49013470 Ry<br>    estimated scf accuracy   <     55.18210929 Ry<br>    estimated scf accuracy   <     56.64217959 Ry<br>    estimated scf accuracy   <     56.29693753 Ry<br>    estimated scf accuracy   <     70.43212315 Ry<br>    estimated scf accuracy   <     66.94323095 Ry<br>    estimated scf accuracy   <     63.21746180 Ry<br>    estimated scf accuracy   <     64.75245613 Ry<br>    estimated scf accuracy   <     65.45080268 Ry<br>    estimated scf accuracy   <     62.81184523 Ry<br>    estimated scf accuracy   <     64.90143507 Ry<br>    estimated scf accuracy   <     71.61145717 Ry<br>    estimated scf accuracy   <     64.67931817 Ry<br>    estimated scf accuracy   <     71.57778462 Ry<br>    estimated scf accuracy   <     67.13110887 Ry<br>    estimated scf accuracy   <     68.64481698 Ry<br>    estimated scf accuracy   <     77.40931903 Ry<br>    estimated scf accuracy   <     74.95430924 Ry<br>    estimated scf accuracy   <     71.25096191 Ry<br>    estimated scf accuracy   <     99.82470246 Ry<br>    estimated scf accuracy   <     95.68431196 Ry<br>    estimated scf accuracy   <     74.53122385 Ry<br>    estimated scf accuracy   <     79.90638844 Ry<br>    estimated scf accuracy   <     77.95090442 Ry<br>    estimated scf accuracy   <     90.05254015 Ry<br>    estimated scf accuracy   <    104.49208341 Ry<br>    estimated scf accuracy   <     76.36171123 Ry<br>    estimated scf accuracy   <    330.66085476 Ry<br>    estimated scf accuracy   <     68.66198754 Ry<br>    estimated scf accuracy   <     70.97094587 Ry<br>    estimated scf accuracy   <    119.98701399 Ry<br>    estimated scf accuracy   <     95.84188926 Ry<br>    estimated scf accuracy   <     98.74837764 Ry<br>    estimated scf accuracy   <     76.09120359 Ry<br>    estimated scf accuracy   <     90.44655351 Ry<br>    estimated scf accuracy   <    108.84186724 Ry<br>    estimated scf accuracy   <    101.85678536 Ry<br>    estimated scf accuracy   <     90.19205442 Ry<br>    estimated scf accuracy   <    127.93229808 Ry<br>    estimated scf accuracy   <    205.68374028 Ry<br>    estimated scf accuracy   <    209.39668402 Ry<br>    estimated scf accuracy   <    203.16399961 Ry<br>    estimated scf accuracy   <    323.27418261 Ry<br>    estimated scf accuracy   <    210.92987342 Ry<br>    estimated scf accuracy   <    197.27414962 Ry<br>    estimated scf accuracy   <    206.43134043 Ry<br>    estimated scf accuracy   <    207.76595808 Ry<br>    estimated scf accuracy   <    277.50406647 Ry<br>    estimated scf accuracy   <    187.57967381 Ry<br>    estimated scf accuracy   <    193.93947135 Ry<br>    estimated scf accuracy   <    265.81863553 Ry<br>    estimated scf accuracy   <    202.50262990 Ry<br>    estimated scf accuracy   <    188.82991960 Ry<br>    estimated scf accuracy   <    156.58365526 Ry<br>    estimated scf accuracy   <    169.65397983 Ry<br>    estimated scf accuracy   <    194.32824530 Ry<br>    estimated scf accuracy   <    173.38182319 Ry<br>    estimated scf accuracy   <    177.32600317 Ry<br>    estimated scf accuracy   <    193.46206190 Ry<br>    estimated scf accuracy   <    186.11196064 Ry<br>    estimated scf accuracy   <    316.68243165 Ry<br>    estimated scf accuracy   <    138.31079146 Ry<br>    estimated scf accuracy   <    240.40273204 Ry<br>    estimated scf accuracy   <     89.06972399 Ry<br>    estimated scf accuracy   <    693.58948759 Ry<br>    estimated scf accuracy   <     90.46373606 Ry<br>    estimated scf accuracy   <    177.78043137 Ry<br>    estimated scf accuracy   <    133.81633398 Ry<br>    estimated scf accuracy   <    121.65876324 Ry<br>    estimated scf accuracy   <    170.76008977 Ry<br>    estimated scf accuracy   <     89.93213138 Ry<br>    estimated scf accuracy   <    125.42383236 Ry<br>    estimated scf accuracy   <     64.72489164 Ry<br>    estimated scf accuracy   <     74.48939853 Ry<br>    estimated scf accuracy   <     59.44750804 Ry<br>    estimated scf accuracy   <     77.66340492 Ry<br>    estimated scf accuracy   <     65.96963593 Ry<br>    estimated scf accuracy   <     61.95377731 Ry<br>    estimated scf accuracy   <     62.09495577 Ry<br>    estimated scf accuracy   <     59.34725467 Ry<br>    estimated scf accuracy   <     54.26487763 Ry<br>    estimated scf accuracy   <     52.50806588 Ry<br>    estimated scf accuracy   <    144.26244483 Ry<br>    estimated scf accuracy   <     83.36553200 Ry<br>    estimated scf accuracy   <     81.27930318 Ry<br>    estimated scf accuracy   <     38.18681770 Ry<br>    estimated scf accuracy   <     66.72562005 Ry<br>    estimated scf accuracy   <     55.78166039 Ry<br>    estimated scf accuracy   <     45.04142861 Ry<br>    estimated scf accuracy   <     51.94485912 Ry<br>    estimated scf accuracy   <     64.02432962 Ry<br>    estimated scf accuracy   <     43.25281970 Ry<br>    estimated scf accuracy   <     39.85085676 Ry<br>    estimated scf accuracy   <     42.28949189 Ry<br>    estimated scf accuracy   <     42.15500035 Ry<br>    estimated scf accuracy   <     44.92595792 Ry<br>    estimated scf accuracy   <     42.92217973 Ry<br>    estimated scf accuracy   <     41.14660420 Ry<br>    estimated scf accuracy   <     33.76111497 Ry<br>    estimated scf accuracy   <     36.30922773 Ry<br>    estimated scf accuracy   <     42.41627852 Ry<br>    estimated scf accuracy   <     26.53607050 Ry<br>    estimated scf accuracy   <     23.35713507 Ry<br>    estimated scf accuracy   <     35.35381963 Ry<br>    estimated scf accuracy   <     33.73697366 Ry<br>    estimated scf accuracy   <     41.47668706 Ry<br>    estimated scf accuracy   <     54.47747030 Ry<br>    estimated scf accuracy   <     52.44717536 Ry<br>    estimated scf accuracy   <     35.62514139 Ry<br>    estimated scf accuracy   <     30.18801732 Ry<br>    estimated scf accuracy   <     32.66593600 Ry<br>    estimated scf accuracy   <     48.77726292 Ry<br>    estimated scf accuracy   <     51.93212119 Ry<br>    estimated scf accuracy   <    163.66637289 Ry<br>    estimated scf accuracy   <     35.46492437 Ry<br>    estimated scf accuracy   <     36.91235711 Ry<br>    estimated scf accuracy   <     38.94047744 Ry<br>    estimated scf accuracy   <     35.87253320 Ry<br>    estimated scf accuracy   <     35.03091053 Ry<br>    estimated scf accuracy   <     25.26778696 Ry<br>    estimated scf accuracy   <     26.32872555 Ry<br>    estimated scf accuracy   <     26.83106638 Ry<br>    estimated scf accuracy   <     40.88975859 Ry<br>    estimated scf accuracy   <     44.57784533 Ry<br>    estimated scf accuracy   <     47.15018225 Ry<br>    estimated scf accuracy   <     38.96398342 Ry<br>    estimated scf accuracy   <     39.31740741 Ry<br>    estimated scf accuracy   <     38.38797556 Ry<br>    estimated scf accuracy   <     48.67597409 Ry<br>    estimated scf accuracy   <     40.22574788 Ry<br>    estimated scf accuracy   <     41.27480928 Ry<br>    estimated scf accuracy   <     49.23192535 Ry<br>    estimated scf accuracy   <     47.84597561 Ry<br>    estimated scf accuracy   <     50.76061519 Ry<br>    estimated scf accuracy   <     48.22713049 Ry<br>    estimated scf accuracy   <     49.51510448 Ry<br>    estimated scf accuracy   <     39.54220671 Ry<br>    estimated scf accuracy   <     40.83755008 Ry<br>    estimated scf accuracy   <     40.37505755 Ry<br>    estimated scf accuracy   <     39.63281021 Ry<br>    estimated scf accuracy   <     44.11275267 Ry<br>    estimated scf accuracy   <     52.09821042 Ry<br>    estimated scf accuracy   <     68.71110162 Ry<br>    estimated scf accuracy   <     54.38442521 Ry<br>    estimated scf accuracy   <     50.11940271 Ry<br>    estimated scf accuracy   <     46.26788351 Ry<br>    estimated scf accuracy   <     46.14842958 Ry<br>    estimated scf accuracy   <     44.01420084 Ry<br>    estimated scf accuracy   <     45.91155379 Ry<br>    estimated scf accuracy   <     46.20494204 Ry<br>    estimated scf accuracy   <     55.97105352 Ry<br>    estimated scf accuracy   <     59.91949084 Ry<br>    estimated scf accuracy   <     58.58563074 Ry<br>    estimated scf accuracy   <     60.50005556 Ry<br>    estimated scf accuracy   <     61.73903894 Ry<br>    estimated scf accuracy   <     74.50035427 Ry<br>    estimated scf accuracy   <     75.30131742 Ry<br>    estimated scf accuracy   <     88.31241276 Ry<br>    estimated scf accuracy   <     62.02567356 Ry<br>    estimated scf accuracy   <     62.29877576 Ry<br>    estimated scf accuracy   <    101.38594311 Ry<br>    estimated scf accuracy   <     25.21637422 Ry<br>    estimated scf accuracy   <     56.88614577 Ry<br>    estimated scf accuracy   <     40.62806908 Ry<br>    estimated scf accuracy   <     47.16894486 Ry<br>    estimated scf accuracy   <     51.96249441 Ry<br>    estimated scf accuracy   <     51.66802193 Ry<br>    estimated scf accuracy   <     44.13808214 Ry<br>    estimated scf accuracy   <     47.39722740 Ry<br>    estimated scf accuracy   <     72.96574362 Ry<br>    estimated scf accuracy   <     48.40675130 Ry<br>    estimated scf accuracy   <     54.71766978 Ry<br>    estimated scf accuracy   <     53.72919392 Ry<br>    estimated scf accuracy   <     63.08143555 Ry<br>    estimated scf accuracy   <     50.11679835 Ry<br>    estimated scf accuracy   <     57.04256489 Ry<br>    estimated scf accuracy   <     59.26364623 Ry<br>    estimated scf accuracy   <     52.88279459 Ry<br>    estimated scf accuracy   <     50.56077057 Ry<br>    estimated scf accuracy   <     53.04271766 Ry<br>    estimated scf accuracy   <     57.93697584 Ry<br>    estimated scf accuracy   <     53.28009604 Ry<br>    estimated scf accuracy   <     57.14319995 Ry<br>    estimated scf accuracy   <     53.14879718 Ry<br>    estimated scf accuracy   <     47.46072642 Ry<br>    estimated scf accuracy   <     43.22452098 Ry<br>    estimated scf accuracy   <     57.84839774 Ry<br>    estimated scf accuracy   <     46.03708356 Ry<br>    estimated scf accuracy   <     62.30129052 Ry<br>    estimated scf accuracy   <     42.13022544 Ry<br>    estimated scf accuracy   <     25.23950870 Ry<br>    estimated scf accuracy   <     36.28371876 Ry<br>    estimated scf accuracy   <     16.35791300 Ry<br>    estimated scf accuracy   <     36.87360515 Ry<br>    estimated scf accuracy   <     22.34824993 Ry<br>    estimated scf accuracy   <     27.32562387 Ry<br>    estimated scf accuracy   <     23.76797162 Ry<br>    estimated scf accuracy   <     24.31005393 Ry<br>    estimated scf accuracy   <     26.04712575 Ry<br>    estimated scf accuracy   <     32.70910422 Ry<br>    estimated scf accuracy   <     31.93157313 Ry<br>    estimated scf accuracy   <     31.13942944 Ry<br>    estimated scf accuracy   <     30.58151335 Ry<br>    estimated scf accuracy   <     32.77568125 Ry<br>    estimated scf accuracy   <     33.36438010 Ry<br>    estimated scf accuracy   <     32.32858681 Ry<br>    estimated scf accuracy   <     34.26193546 Ry<br>    estimated scf accuracy   <     32.62561133 Ry<br>    estimated scf accuracy   <     33.62838721 Ry<br>    estimated scf accuracy   <     34.42759227 Ry<br>    estimated scf accuracy   <     34.68381169 Ry<br>    estimated scf accuracy   <     34.73751924 Ry<br>    estimated scf accuracy   <     35.96189663 Ry<br>    estimated scf accuracy   <     38.17313114 Ry<br>    estimated scf accuracy   <     37.69239006 Ry<br>    estimated scf accuracy   <     37.27675951 Ry<br>    estimated scf accuracy   <     36.88396409 Ry<br>    estimated scf accuracy   <     45.39867197 Ry<br>    estimated scf accuracy   <     26.04909492 Ry<br>    estimated scf accuracy   <     26.25058539 Ry<br>    estimated scf accuracy   <     33.71788986 Ry<br>    estimated scf accuracy   <     43.58627885 Ry<br>    estimated scf accuracy   <     43.71228727 Ry<br>    estimated scf accuracy   <     41.15296017 Ry<br>    estimated scf accuracy   <     38.51022963 Ry<br>    estimated scf accuracy   <     63.61687093 Ry<br>    estimated scf accuracy   <     43.69307980 Ry<br>    estimated scf accuracy   <     34.29548530 Ry<br>    estimated scf accuracy   <     27.28508249 Ry<br>    estimated scf accuracy   <     29.62311313 Ry<br>    estimated scf accuracy   <     37.19164499 Ry<br>    estimated scf accuracy   <     20.56775996 Ry<br>    estimated scf accuracy   <     37.69423735 Ry<br>    estimated scf accuracy   <     29.17849852 Ry<br>    estimated scf accuracy   <     26.00473761 Ry<br>    estimated scf accuracy   <     23.76594024 Ry<br>    estimated scf accuracy   <     23.21848456 Ry<br>    estimated scf accuracy   <     20.90385612 Ry<br>    estimated scf accuracy   <     23.09306648 Ry<br>    estimated scf accuracy   <     25.13522218 Ry<br>    estimated scf accuracy   <     35.23715114 Ry<br>    estimated scf accuracy   <     33.51404480 Ry<br>    estimated scf accuracy   <     28.44817888 Ry<br>    estimated scf accuracy   <     16.64453883 Ry<br>    estimated scf accuracy   <     17.83603926 Ry<br>    estimated scf accuracy   <     18.55217446 Ry<br>    estimated scf accuracy   <     17.31054515 Ry<br>    estimated scf accuracy   <     15.58446941 Ry<br>    estimated scf accuracy   <     17.80117154 Ry<br>    estimated scf accuracy   <     18.43561964 Ry<br>    estimated scf accuracy   <     21.45712220 Ry<br>    estimated scf accuracy   <     30.53796618 Ry<br>    estimated scf accuracy   <     30.95462938 Ry<br>    estimated scf accuracy   <     48.66577062 Ry<br>    estimated scf accuracy   <     60.77269708 Ry<br>    estimated scf accuracy   <     59.70567432 Ry<br>    estimated scf accuracy   <     51.21144637 Ry<br>    estimated scf accuracy   <     31.09226226 Ry<br>    estimated scf accuracy   <     30.71113015 Ry<br>    estimated scf accuracy   <     29.72910118 Ry<br>    estimated scf accuracy   <     40.08148940 Ry<br>    estimated scf accuracy   <     26.79220289 Ry<br>    estimated scf accuracy   <     30.71049886 Ry<br><br></span><div>=============================================</div><div><br></div><div>this is my input:</div><div>-----------------------</div><div><span>&CONTROL<br>                      title = 'Er2O3'<br>                calculation = 'scf'<br>               restart_mode = 'from_scratch'<br>                     outdir = './Er2O3',<br>                 pseudo_dir = './'<br>                     prefix = 'Er2O3'<br>                    disk_io = 'default'<br>                  verbosity = 'default'<br>                  etot_conv_thr=5.0D-5<br>                  forc_conv_thr=1.0D-3<br>                  nstep=1000<br>                  wf_collect=.true.<br>/<br> &SYSTEM<br>                      ibrav = 0<br>                      nat = 40<br>                      ntyp = 2<br>                      ecutwfc = 135<br>                      ecutrho = 578<br>!                      starting_magnetization(1)=0.0<br>!                      starting_magnetization(2)=0.2<br>!                      starting_magnetization(3)=-0.2<br>!                     tot_magnetization=0.0<br>!                      nspin=2<br>                      occupations='smearing'<br>                      degauss=0.0005<br>                      smearing='gaussian'<br>!                      occupations='fixed'<br>                      nbnd=340<br>                     lda_plus_u=.true.<br>                      hubbard_u(2)=6.0<br>!                      hubbard_u(3)=1D-40<br>!                      hubbard_alpha(2)=-0.08<br>!                      hubbard_alpha(3)=-0.08<br>                      <br>/<br> &ELECTRONS<br>           electron_maxstep = 10000<br>                   conv_thr = 1.0D-5<br>                mixing_mode = 'plain'<br>                mixing_beta = 0.0005<br>                mixing_ndim = 25<br>            diagonalization = 'davidson'<br>!            diago_thr_init=1.0D-11<br>!            diago_david_ndim=10<br>!             startingwfc='file'<br>!             startingpot='file'<br>/<br> &IONS<br>           ion_dynamics = 'bfgs'<br>/<br> &CELL<br>           cell_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br>  O  15.999  O.revpbe-nl-rrkjus_psl.1.0.0.UPF<br>  Er  167.259 Er.revpbe-spdfn-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br>O       0.010082090  0.471347571  0.739965385<br>O       0.231384068  0.270115004  0.760035636<br>O       0.268617329  0.028651819  0.038732695<br>O       0.229887093  0.461268860  0.489921172<br>O       0.461265747  0.489918759  0.229885162<br>O       0.739964097  0.010081013  0.471348511<br>O       0.270115257  0.760034878  0.231382923<br>O       0.038732435  0.268618497  0.028654858<br>O       0.471350430  0.739967950  0.010082195<br>O       0.760033246  0.231382865  0.270114909<br>O       0.028652110  0.038733351  0.268619479<br>O       0.489919813  0.229882339  0.461267702<br>O       0.989917910  0.528652429  0.260034615<br>O       0.768615932  0.729884996  0.239964364<br>O       0.731382671  0.971348181  0.961267305<br>O       0.770112907  0.538731140  0.510078828<br>O       0.510080187  0.770117661  0.538732298<br>O       0.971347890  0.961266649  0.731380521<br>O       0.239966754  0.768617135  0.729885091<br>O       0.528649570  0.260032050  0.989917805<br>O       0.961267565  0.731381503  0.971345142<br>O       0.729884743  0.239965122  0.768617077<br>O       0.260035903  0.989918987  0.528651489<br>O       0.538734253  0.510081241  0.770114838<br>Er      0.249999819  0.025660858  0.775664192<br>Er      0.724340363  0.750001510  0.474337741<br>Er      0.474340661  0.724343127  0.750003924<br>Er      0.775659297  0.249997699  0.025661937<br>Er      0.025657310  0.775660989  0.249994851<br>Er      0.750002901  0.474339735  0.724338874<br>Er      0.750000181  0.974339142  0.224335808<br>Er      0.275659637  0.249998490  0.525662259<br>Er      0.525659339  0.275656873  0.249996076<br>Er      0.224340703  0.750002301  0.974338063<br>Er      0.974342690  0.224339011  0.750005149<br>Er      0.249997099  0.525660265  0.275661126<br>Er      0.500000000  0.500000000  0.000000000<br>Er      0.500000000 -0.000000000  0.500000000<br>Er     -0.000000000  0.500000000  0.500000000<br>Er      0.000000000  0.000000000  0.000000000  <br>CELL_PARAMETERS angstrom<br>7.429173569 -4.289249673 -3.032904624<br> -0.000034471  8.578457674 -3.032930129<br>  0.000046924  0.000009055  9.098816015<br>K_POINTS automatic<br>2 2 2 0 0 0<br></span><div><span>============================</span></div><div><span></span><br></div><div>Any help or comment is appreciated.</div><div><br></div><div><br></div><div><br></div><br></div></div></div>_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>