<html><head></head><body><div class="ydp699484c1yahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div><div>Dear Lorenzo,</div><div>My system is an output of optimized experimental primitive structure of Er2O3. Since I know it has a gap, I used a small smearing instead of occupation=fixed for better convergence of SCF. However, you know that using large smearing produces wrong results. I use your comment to change mixing mode. I know that SCF convergence in f-series with hubbard parameter is difficult. I will post new results.<br></div><div><br></div><div class="ydp699484c1signature">Regards<br> <br> David</div></div>
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                    On Monday, December 17, 2018, 2:30:14 PM GMT+3:30, Lorenzo Paulatto <paulatz@gmail.com> wrote:
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                <div><div id="ydp23de31a4yiv5798377979"><div><div><div>You're using a very large value of U in a large system, with little symmetry, a very small smearing and no initial guess on the final state (starting_ns, mixing_fixed_eigenvalues, magnetization,..) it's going to take a lot of sweat, tears and possibly blood to converge it. I see no magic solution. Maybe try to use a different mixing_mode. Cheers<br clear="none"><br clear="none"><div>-- <br clear="none">Lorenzo Paulatto<br clear="none">Written on a virtual keyboard with real fingers</div><br clear="none"><div class="ydp23de31a4yiv5798377979gmail_quote"><div class="ydp23de31a4yiv5798377979yqt2704566323" id="ydp23de31a4yiv5798377979yqt28932"><div dir="ltr">On Mon, 17 Dec 2018, 08:41 David Foster <<a shape="rect" href="mailto:davidfoster751@yahoo.com" rel="nofollow" target="_blank">davidfoster751@yahoo.com</a> wrote:<br clear="none"></div><blockquote class="ydp23de31a4yiv5798377979gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div class="ydp23de31a4yiv5798377979m_-5641508398615057907ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">Hi</div><div class="ydp23de31a4yiv5798377979m_-5641508398615057907ydp3437159yahoo-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="ydp23de31a4yiv5798377979m_-5641508398615057907ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">=================</div><div class="ydp23de31a4yiv5798377979m_-5641508398615057907ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><span>estimated scf accuracy    <      39.48681516 Ry<br clear="none">     estimated scf accuracy    <      62.66497979 Ry<br clear="none">     estimated scf accuracy    <      63.09572639 Ry<br clear="none">     estimated scf accuracy    <      65.51102942 Ry<br clear="none">     estimated scf accuracy    <      38.91981596 Ry<br clear="none">     estimated scf accuracy    <      39.16118677 Ry<br clear="none">     estimated scf accuracy    <      65.24746072 Ry<br clear="none">     estimated scf accuracy    <      81.25768469 Ry<br clear="none">     estimated scf accuracy    <      83.63928837 Ry<br clear="none">     estimated scf accuracy    <      78.22312608 Ry<br clear="none">     estimated scf accuracy    <      70.08066621 Ry<br clear="none">     estimated scf accuracy    <      66.42158960 Ry<br clear="none">     estimated scf accuracy    <      55.83405116 Ry<br clear="none">     estimated scf accuracy    <      54.30262362 Ry<br clear="none">     estimated scf accuracy    <      31.70735190 Ry<br clear="none">     estimated scf accuracy    <      35.65134657 Ry<br clear="none">     estimated scf accuracy    <      38.08212833 Ry<br clear="none">     estimated scf accuracy    <      37.82156916 Ry<br clear="none">     estimated scf accuracy    <       8.30484867 Ry<br clear="none">     estimated scf accuracy    <      17.05143657 Ry<br clear="none">     estimated scf accuracy    <      16.85399058 Ry<br clear="none">     estimated scf accuracy    <      17.27497482 Ry<br clear="none">     estimated scf accuracy    <       7.37306474 Ry<br clear="none">     estimated scf accuracy    <       7.95583285 Ry<br clear="none">     estimated scf accuracy    <       8.03418270 Ry<br clear="none">     estimated scf accuracy    <      15.08314663 Ry<br clear="none">     estimated scf accuracy    <      14.83297715 Ry<br clear="none">     estimated scf accuracy    <      48.43672832 Ry<br clear="none">     estimated scf accuracy    <      52.44897671 Ry<br clear="none">     estimated scf accuracy    <      12.74671487 Ry<br clear="none">     estimated scf accuracy    <      40.31811669 Ry<br clear="none">     estimated scf accuracy    <      19.32262516 Ry<br clear="none">     estimated scf accuracy    <      27.27358109 Ry<br clear="none">     estimated scf accuracy    <     345.44964154 Ry<br clear="none">     estimated scf accuracy    <     123.36609528 Ry<br clear="none">     estimated scf accuracy    <     119.14228290 Ry<br clear="none">     estimated scf accuracy    <     116.83678045 Ry<br clear="none">     estimated scf accuracy    <     117.74401387 Ry<br clear="none">     estimated scf accuracy    <     181.29702486 Ry<br clear="none">     estimated scf accuracy    <     180.04206377 Ry<br clear="none">     estimated scf accuracy    <     151.90818606 Ry<br clear="none">     estimated scf accuracy    <     141.35828132 Ry<br clear="none">     estimated scf accuracy    <     168.85573261 Ry<br clear="none">     estimated scf accuracy    <     135.56334254 Ry<br clear="none">     estimated scf accuracy    <      79.93385392 Ry<br clear="none">     estimated scf accuracy    <      85.33637732 Ry<br clear="none">     estimated scf accuracy    <      95.64968100 Ry<br clear="none">     estimated scf accuracy    <      55.79689175 Ry<br clear="none">     estimated scf accuracy    <      55.26482299 Ry<br clear="none">     estimated scf accuracy    <      54.58782920 Ry<br clear="none">     estimated scf accuracy    <     135.62051557 Ry<br clear="none">     estimated scf accuracy    <     138.39169551 Ry<br clear="none">     estimated scf accuracy    <     166.62307406 Ry<br clear="none">     estimated scf accuracy    <     132.82418933 Ry<br clear="none">     estimated scf accuracy    <     148.82628809 Ry<br clear="none">     estimated scf accuracy    <     114.39893792 Ry<br clear="none">     estimated scf accuracy    <      48.32881238 Ry<br clear="none">     estimated scf accuracy    <     262.66993710 Ry<br clear="none">     estimated scf accuracy    <     176.68031395 Ry<br clear="none">     estimated scf accuracy    <     187.83180834 Ry<br clear="none">     estimated scf accuracy    <     267.53233975 Ry<br clear="none">     estimated scf accuracy    <     265.56657262 Ry<br clear="none">     estimated scf accuracy    <      70.58100989 Ry<br clear="none">     estimated scf accuracy    <      74.04771777 Ry<br clear="none">     estimated scf accuracy    <      72.79391958 Ry<br clear="none">     estimated scf accuracy    <      54.58647026 Ry<br clear="none">     estimated scf accuracy    <      63.99394382 Ry<br clear="none">     estimated scf accuracy    <      53.24009783 Ry<br clear="none">     estimated scf accuracy    <      51.00617518 Ry<br clear="none">     estimated scf accuracy    <      44.50595942 Ry<br clear="none">     estimated scf accuracy    <      38.49013470 Ry<br clear="none">     estimated scf accuracy    <      55.18210929 Ry<br clear="none">     estimated scf accuracy    <      56.64217959 Ry<br clear="none">     estimated scf accuracy    <      56.29693753 Ry<br clear="none">     estimated scf accuracy    <      70.43212315 Ry<br clear="none">     estimated scf accuracy    <      66.94323095 Ry<br clear="none">     estimated scf accuracy    <      63.21746180 Ry<br clear="none">     estimated scf accuracy    <      64.75245613 Ry<br clear="none">     estimated scf accuracy    <      65.45080268 Ry<br clear="none">     estimated scf accuracy    <      62.81184523 Ry<br clear="none">     estimated scf accuracy    <      64.90143507 Ry<br clear="none">     estimated scf accuracy    <      71.61145717 Ry<br clear="none">     estimated scf accuracy    <      64.67931817 Ry<br clear="none">     estimated scf accuracy    <      71.57778462 Ry<br clear="none">     estimated scf accuracy    <      67.13110887 Ry<br clear="none">     estimated scf accuracy    <      68.64481698 Ry<br clear="none">     estimated scf accuracy    <      77.40931903 Ry<br clear="none">     estimated scf accuracy    <      74.95430924 Ry<br clear="none">     estimated scf accuracy    <      71.25096191 Ry<br clear="none">     estimated scf accuracy    <      99.82470246 Ry<br clear="none">     estimated scf accuracy    <      95.68431196 Ry<br clear="none">     estimated scf accuracy    <      74.53122385 Ry<br clear="none">     estimated scf accuracy    <      79.90638844 Ry<br clear="none">     estimated scf accuracy    <      77.95090442 Ry<br clear="none">     estimated scf accuracy    <      90.05254015 Ry<br clear="none">     estimated scf accuracy    <     104.49208341 Ry<br clear="none">     estimated scf accuracy    <      76.36171123 Ry<br clear="none">     estimated scf accuracy    <     330.66085476 Ry<br clear="none">     estimated scf accuracy    <      68.66198754 Ry<br clear="none">     estimated scf accuracy    <      70.97094587 Ry<br clear="none">     estimated scf accuracy    <     119.98701399 Ry<br clear="none">     estimated scf accuracy    <      95.84188926 Ry<br clear="none">     estimated scf accuracy    <      98.74837764 Ry<br clear="none">     estimated scf accuracy    <      76.09120359 Ry<br clear="none">     estimated scf accuracy    <      90.44655351 Ry<br clear="none">     estimated scf accuracy    <     108.84186724 Ry<br clear="none">     estimated scf accuracy    <     101.85678536 Ry<br clear="none">     estimated scf accuracy    <      90.19205442 Ry<br clear="none">     estimated scf accuracy    <     127.93229808 Ry<br clear="none">     estimated scf accuracy    <     205.68374028 Ry<br clear="none">     estimated scf accuracy    <     209.39668402 Ry<br clear="none">     estimated scf accuracy    <     203.16399961 Ry<br clear="none">     estimated scf accuracy    <     323.27418261 Ry<br clear="none">     estimated scf accuracy    <     210.92987342 Ry<br clear="none">     estimated scf accuracy    <     197.27414962 Ry<br clear="none">     estimated scf accuracy    <     206.43134043 Ry<br clear="none">     estimated scf accuracy    <     207.76595808 Ry<br clear="none">     estimated scf accuracy    <     277.50406647 Ry<br clear="none">     estimated scf accuracy    <     187.57967381 Ry<br clear="none">     estimated scf accuracy    <     193.93947135 Ry<br clear="none">     estimated scf accuracy    <     265.81863553 Ry<br clear="none">     estimated scf accuracy    <     202.50262990 Ry<br clear="none">     estimated scf accuracy    <     188.82991960 Ry<br clear="none">     estimated scf accuracy    <     156.58365526 Ry<br clear="none">     estimated scf accuracy    <     169.65397983 Ry<br clear="none">     estimated scf accuracy    <     194.32824530 Ry<br clear="none">     estimated scf accuracy    <     173.38182319 Ry<br clear="none">     estimated scf accuracy    <     177.32600317 Ry<br clear="none">     estimated scf accuracy    <     193.46206190 Ry<br clear="none">     estimated scf accuracy    <     186.11196064 Ry<br clear="none">     estimated scf accuracy    <     316.68243165 Ry<br clear="none">     estimated scf accuracy    <     138.31079146 Ry<br clear="none">     estimated scf accuracy    <     240.40273204 Ry<br clear="none">     estimated scf accuracy    <      89.06972399 Ry<br clear="none">     estimated scf accuracy    <     693.58948759 Ry<br clear="none">     estimated scf accuracy    <      90.46373606 Ry<br clear="none">     estimated scf accuracy    <     177.78043137 Ry<br clear="none">     estimated scf accuracy    <     133.81633398 Ry<br clear="none">     estimated scf accuracy    <     121.65876324 Ry<br clear="none">     estimated scf accuracy    <     170.76008977 Ry<br clear="none">     estimated scf accuracy    <      89.93213138 Ry<br clear="none">     estimated scf accuracy    <     125.42383236 Ry<br clear="none">     estimated scf accuracy    <      64.72489164 Ry<br clear="none">     estimated scf accuracy    <      74.48939853 Ry<br clear="none">     estimated scf accuracy    <      59.44750804 Ry<br clear="none">     estimated scf accuracy    <      77.66340492 Ry<br clear="none">     estimated scf accuracy    <      65.96963593 Ry<br clear="none">     estimated scf accuracy    <      61.95377731 Ry<br clear="none">     estimated scf accuracy    <      62.09495577 Ry<br clear="none">     estimated scf accuracy    <      59.34725467 Ry<br clear="none">     estimated scf accuracy    <      54.26487763 Ry<br clear="none">     estimated scf accuracy    <      52.50806588 Ry<br clear="none">     estimated scf accuracy    <     144.26244483 Ry<br clear="none">     estimated scf accuracy    <      83.36553200 Ry<br clear="none">     estimated scf accuracy    <      81.27930318 Ry<br clear="none">     estimated scf accuracy    <      38.18681770 Ry<br clear="none">     estimated scf accuracy    <      66.72562005 Ry<br clear="none">     estimated scf accuracy    <      55.78166039 Ry<br clear="none">     estimated scf accuracy    <      45.04142861 Ry<br clear="none">     estimated scf accuracy    <      51.94485912 Ry<br clear="none">     estimated scf accuracy    <      64.02432962 Ry<br clear="none">     estimated scf accuracy    <      43.25281970 Ry<br clear="none">     estimated scf accuracy    <      39.85085676 Ry<br clear="none">     estimated scf accuracy    <      42.28949189 Ry<br clear="none">     estimated scf accuracy    <      42.15500035 Ry<br clear="none">     estimated scf accuracy    <      44.92595792 Ry<br clear="none">     estimated scf accuracy    <      42.92217973 Ry<br clear="none">     estimated scf accuracy    <      41.14660420 Ry<br clear="none">     estimated scf accuracy    <      33.76111497 Ry<br clear="none">     estimated scf accuracy    <      36.30922773 Ry<br clear="none">     estimated scf accuracy    <      42.41627852 Ry<br clear="none">     estimated scf accuracy    <      26.53607050 Ry<br clear="none">     estimated scf accuracy    <      23.35713507 Ry<br clear="none">     estimated scf accuracy    <      35.35381963 Ry<br clear="none">     estimated scf accuracy    <      33.73697366 Ry<br clear="none">     estimated scf accuracy    <      41.47668706 Ry<br clear="none">     estimated scf accuracy    <      54.47747030 Ry<br clear="none">     estimated scf accuracy    <      52.44717536 Ry<br clear="none">     estimated scf accuracy    <      35.62514139 Ry<br clear="none">     estimated scf accuracy    <      30.18801732 Ry<br clear="none">     estimated scf accuracy    <      32.66593600 Ry<br clear="none">     estimated scf accuracy    <      48.77726292 Ry<br clear="none">     estimated scf accuracy    <      51.93212119 Ry<br clear="none">     estimated scf accuracy    <     163.66637289 Ry<br clear="none">     estimated scf accuracy    <      35.46492437 Ry<br clear="none">     estimated scf accuracy    <      36.91235711 Ry<br clear="none">     estimated scf accuracy    <      38.94047744 Ry<br clear="none">     estimated scf accuracy    <      35.87253320 Ry<br clear="none">     estimated scf accuracy    <      35.03091053 Ry<br clear="none">     estimated scf accuracy    <      25.26778696 Ry<br clear="none">     estimated scf accuracy    <      26.32872555 Ry<br clear="none">     estimated scf accuracy    <      26.83106638 Ry<br clear="none">     estimated scf accuracy    <      40.88975859 Ry<br clear="none">     estimated scf accuracy    <      44.57784533 Ry<br clear="none">     estimated scf accuracy    <      47.15018225 Ry<br clear="none">     estimated scf accuracy    <      38.96398342 Ry<br clear="none">     estimated scf accuracy    <      39.31740741 Ry<br clear="none">     estimated scf accuracy    <      38.38797556 Ry<br clear="none">     estimated scf accuracy    <      48.67597409 Ry<br clear="none">     estimated scf accuracy    <      40.22574788 Ry<br clear="none">     estimated scf accuracy    <      41.27480928 Ry<br clear="none">     estimated scf accuracy    <      49.23192535 Ry<br clear="none">     estimated scf accuracy    <      47.84597561 Ry<br clear="none">     estimated scf accuracy    <      50.76061519 Ry<br clear="none">     estimated scf accuracy    <      48.22713049 Ry<br clear="none">     estimated scf accuracy    <      49.51510448 Ry<br clear="none">     estimated scf accuracy    <      39.54220671 Ry<br clear="none">     estimated scf accuracy    <      40.83755008 Ry<br clear="none">     estimated scf accuracy    <      40.37505755 Ry<br clear="none">     estimated scf accuracy    <      39.63281021 Ry<br clear="none">     estimated scf accuracy    <      44.11275267 Ry<br clear="none">     estimated scf accuracy    <      52.09821042 Ry<br clear="none">     estimated scf accuracy    <      68.71110162 Ry<br clear="none">     estimated scf accuracy    <      54.38442521 Ry<br clear="none">     estimated scf accuracy    <      50.11940271 Ry<br clear="none">     estimated scf accuracy    <      46.26788351 Ry<br clear="none">     estimated scf accuracy    <      46.14842958 Ry<br clear="none">     estimated scf accuracy    <      44.01420084 Ry<br clear="none">     estimated scf accuracy    <      45.91155379 Ry<br clear="none">     estimated scf accuracy    <      46.20494204 Ry<br clear="none">     estimated scf accuracy    <      55.97105352 Ry<br clear="none">     estimated scf accuracy    <      59.91949084 Ry<br clear="none">     estimated scf accuracy    <      58.58563074 Ry<br clear="none">     estimated scf accuracy    <      60.50005556 Ry<br clear="none">     estimated scf accuracy    <      61.73903894 Ry<br clear="none">     estimated scf accuracy    <      74.50035427 Ry<br clear="none">     estimated scf accuracy    <      75.30131742 Ry<br clear="none">     estimated scf accuracy    <      88.31241276 Ry<br clear="none">     estimated scf accuracy    <      62.02567356 Ry<br clear="none">     estimated scf accuracy    <      62.29877576 Ry<br clear="none">     estimated scf accuracy    <     101.38594311 Ry<br clear="none">     estimated scf accuracy    <      25.21637422 Ry<br clear="none">     estimated scf accuracy    <      56.88614577 Ry<br clear="none">     estimated scf accuracy    <      40.62806908 Ry<br clear="none">     estimated scf accuracy    <      47.16894486 Ry<br clear="none">     estimated scf accuracy    <      51.96249441 Ry<br clear="none">     estimated scf accuracy    <      51.66802193 Ry<br clear="none">     estimated scf accuracy    <      44.13808214 Ry<br clear="none">     estimated scf accuracy    <      47.39722740 Ry<br clear="none">     estimated scf accuracy    <      72.96574362 Ry<br clear="none">     estimated scf accuracy    <      48.40675130 Ry<br clear="none">     estimated scf accuracy    <      54.71766978 Ry<br clear="none">     estimated scf accuracy    <      53.72919392 Ry<br clear="none">     estimated scf accuracy    <      63.08143555 Ry<br clear="none">     estimated scf accuracy    <      50.11679835 Ry<br clear="none">     estimated scf accuracy    <      57.04256489 Ry<br clear="none">     estimated scf accuracy    <      59.26364623 Ry<br clear="none">     estimated scf accuracy    <      52.88279459 Ry<br clear="none">     estimated scf accuracy    <      50.56077057 Ry<br clear="none">     estimated scf accuracy    <      53.04271766 Ry<br clear="none">     estimated scf accuracy    <      57.93697584 Ry<br clear="none">     estimated scf accuracy    <      53.28009604 Ry<br clear="none">     estimated scf accuracy    <      57.14319995 Ry<br clear="none">     estimated scf accuracy    <      53.14879718 Ry<br clear="none">     estimated scf accuracy    <      47.46072642 Ry<br clear="none">     estimated scf accuracy    <      43.22452098 Ry<br clear="none">     estimated scf accuracy    <      57.84839774 Ry<br clear="none">     estimated scf accuracy    <      46.03708356 Ry<br clear="none">     estimated scf accuracy    <      62.30129052 Ry<br clear="none">     estimated scf accuracy    <      42.13022544 Ry<br clear="none">     estimated scf accuracy    <      25.23950870 Ry<br clear="none">     estimated scf accuracy    <      36.28371876 Ry<br clear="none">     estimated scf accuracy    <      16.35791300 Ry<br clear="none">     estimated scf accuracy    <      36.87360515 Ry<br clear="none">     estimated scf accuracy    <      22.34824993 Ry<br clear="none">     estimated scf accuracy    <      27.32562387 Ry<br clear="none">     estimated scf accuracy    <      23.76797162 Ry<br clear="none">     estimated scf accuracy    <      24.31005393 Ry<br clear="none">     estimated scf accuracy    <      26.04712575 Ry<br clear="none">     estimated scf accuracy    <      32.70910422 Ry<br clear="none">     estimated scf accuracy    <      31.93157313 Ry<br clear="none">     estimated scf accuracy    <      31.13942944 Ry<br clear="none">     estimated scf accuracy    <      30.58151335 Ry<br clear="none">     estimated scf accuracy    <      32.77568125 Ry<br clear="none">     estimated scf accuracy    <      33.36438010 Ry<br clear="none">     estimated scf accuracy    <      32.32858681 Ry<br clear="none">     estimated scf accuracy    <      34.26193546 Ry<br clear="none">     estimated scf accuracy    <      32.62561133 Ry<br clear="none">     estimated scf accuracy    <      33.62838721 Ry<br clear="none">     estimated scf accuracy    <      34.42759227 Ry<br clear="none">     estimated scf accuracy    <      34.68381169 Ry<br clear="none">     estimated scf accuracy    <      34.73751924 Ry<br clear="none">     estimated scf accuracy    <      35.96189663 Ry<br clear="none">     estimated scf accuracy    <      38.17313114 Ry<br clear="none">     estimated scf accuracy    <      37.69239006 Ry<br clear="none">     estimated scf accuracy    <      37.27675951 Ry<br clear="none">     estimated scf accuracy    <      36.88396409 Ry<br clear="none">     estimated scf accuracy    <      45.39867197 Ry<br clear="none">     estimated scf accuracy    <      26.04909492 Ry<br clear="none">     estimated scf accuracy    <      26.25058539 Ry<br clear="none">     estimated scf accuracy    <      33.71788986 Ry<br clear="none">     estimated scf accuracy    <      43.58627885 Ry<br clear="none">     estimated scf accuracy    <      43.71228727 Ry<br clear="none">     estimated scf accuracy    <      41.15296017 Ry<br clear="none">     estimated scf accuracy    <      38.51022963 Ry<br clear="none">     estimated scf accuracy    <      63.61687093 Ry<br clear="none">     estimated scf accuracy    <      43.69307980 Ry<br clear="none">     estimated scf accuracy    <      34.29548530 Ry<br clear="none">     estimated scf accuracy    <      27.28508249 Ry<br clear="none">     estimated scf accuracy    <      29.62311313 Ry<br clear="none">     estimated scf accuracy    <      37.19164499 Ry<br clear="none">     estimated scf accuracy    <      20.56775996 Ry<br clear="none">     estimated scf accuracy    <      37.69423735 Ry<br clear="none">     estimated scf accuracy    <      29.17849852 Ry<br clear="none">     estimated scf accuracy    <      26.00473761 Ry<br clear="none">     estimated scf accuracy    <      23.76594024 Ry<br clear="none">     estimated scf accuracy    <      23.21848456 Ry<br clear="none">     estimated scf accuracy    <      20.90385612 Ry<br clear="none">     estimated scf accuracy    <      23.09306648 Ry<br clear="none">     estimated scf accuracy    <      25.13522218 Ry<br clear="none">     estimated scf accuracy    <      35.23715114 Ry<br clear="none">     estimated scf accuracy    <      33.51404480 Ry<br clear="none">     estimated scf accuracy    <      28.44817888 Ry<br clear="none">     estimated scf accuracy    <      16.64453883 Ry<br clear="none">     estimated scf accuracy    <      17.83603926 Ry<br clear="none">     estimated scf accuracy    <      18.55217446 Ry<br clear="none">     estimated scf accuracy    <      17.31054515 Ry<br clear="none">     estimated scf accuracy    <      15.58446941 Ry<br clear="none">     estimated scf accuracy    <      17.80117154 Ry<br clear="none">     estimated scf accuracy    <      18.43561964 Ry<br clear="none">     estimated scf accuracy    <      21.45712220 Ry<br clear="none">     estimated scf accuracy    <      30.53796618 Ry<br clear="none">     estimated scf accuracy    <      30.95462938 Ry<br clear="none">     estimated scf accuracy    <      48.66577062 Ry<br clear="none">     estimated scf accuracy    <      60.77269708 Ry<br clear="none">     estimated scf accuracy    <      59.70567432 Ry<br clear="none">     estimated scf accuracy    <      51.21144637 Ry<br clear="none">     estimated scf accuracy    <      31.09226226 Ry<br clear="none">     estimated scf accuracy    <      30.71113015 Ry<br clear="none">     estimated scf accuracy    <      29.72910118 Ry<br clear="none">     estimated scf accuracy    <      40.08148940 Ry<br clear="none">     estimated scf accuracy    <      26.79220289 Ry<br clear="none">     estimated scf accuracy    <      30.71049886 Ry<br clear="none"><br clear="none"></span><div>=============================================</div><div><br clear="none"></div><div>this is my input:</div><div>-----------------------</div><div><span>&CONTROL<br clear="none">                       title = 'Er2O3'<br clear="none">                 calculation = 'scf'<br clear="none">                restart_mode = 'from_scratch'<br clear="none">                      outdir = './Er2O3',<br clear="none">                  pseudo_dir = './'<br clear="none">                      prefix = 'Er2O3'<br clear="none">                     disk_io = 'default'<br clear="none">                   verbosity = 'default'<br clear="none">                   etot_conv_thr=5.0D-5<br clear="none">                   forc_conv_thr=1.0D-3<br clear="none">                   nstep=1000<br clear="none">                   wf_collect=.true.<br clear="none">/<br clear="none"> &SYSTEM<br clear="none">                       ibrav = 0<br clear="none">                       nat = 40<br clear="none">                       ntyp = 2<br clear="none">                       ecutwfc = 135<br clear="none">                       ecutrho = 578<br clear="none">!                       starting_magnetization(1)=0.0<br clear="none">!                       starting_magnetization(2)=0.2<br clear="none">!                       starting_magnetization(3)=-0.2<br clear="none">!                      tot_magnetization=0.0<br clear="none">!                       nspin=2<br clear="none">                       occupations='smearing'<br clear="none">                       degauss=0.0005<br clear="none">                       smearing='gaussian'<br clear="none">!                       occupations='fixed'<br clear="none">                       nbnd=340<br clear="none">                      lda_plus_u=.true.<br clear="none">                       hubbard_u(2)=6.0<br clear="none">!                       hubbard_u(3)=1D-40<br clear="none">!                       hubbard_alpha(2)=-0.08<br clear="none">!                       hubbard_alpha(3)=-0.08<br clear="none">                       <br clear="none">/<br clear="none"> &ELECTRONS<br clear="none">            electron_maxstep = 10000<br clear="none">                    conv_thr = 1.0D-5<br clear="none">                 mixing_mode = 'plain'<br clear="none">                 mixing_beta = 0.0005<br clear="none">                 mixing_ndim = 25<br clear="none">             diagonalization = 'davidson'<br clear="none">!             diago_thr_init=1.0D-11<br clear="none">!             diago_david_ndim=10<br clear="none">!              startingwfc='file'<br clear="none">!              startingpot='file'<br clear="none">/<br clear="none"> &IONS<br clear="none">            ion_dynamics = 'bfgs'<br clear="none">/<br clear="none"> &CELL<br clear="none">            cell_dynamics = 'bfgs'<br clear="none">/<br clear="none">ATOMIC_SPECIES<br clear="none">   O   15.999   O.revpbe-nl-rrkjus_psl.1.0.0.UPF<br clear="none">   Er   167.259 Er.revpbe-spdfn-rrkjus_psl.1.0.0.UPF<br clear="none">ATOMIC_POSITIONS crystal<br clear="none">O        0.010082090   0.471347571   0.739965385<br clear="none">O        0.231384068   0.270115004   0.760035636<br clear="none">O        0.268617329   0.028651819   0.038732695<br clear="none">O        0.229887093   0.461268860   0.489921172<br clear="none">O        0.461265747   0.489918759   0.229885162<br clear="none">O        0.739964097   0.010081013   0.471348511<br clear="none">O        0.270115257   0.760034878   0.231382923<br clear="none">O        0.038732435   0.268618497   0.028654858<br clear="none">O        0.471350430   0.739967950   0.010082195<br clear="none">O        0.760033246   0.231382865   0.270114909<br clear="none">O        0.028652110   0.038733351   0.268619479<br clear="none">O        0.489919813   0.229882339   0.461267702<br clear="none">O        0.989917910   0.528652429   0.260034615<br clear="none">O        0.768615932   0.729884996   0.239964364<br clear="none">O        0.731382671   0.971348181   0.961267305<br clear="none">O        0.770112907   0.538731140   0.510078828<br clear="none">O        0.510080187   0.770117661   0.538732298<br clear="none">O        0.971347890   0.961266649   0.731380521<br clear="none">O        0.239966754   0.768617135   0.729885091<br clear="none">O        0.528649570   0.260032050   0.989917805<br clear="none">O        0.961267565   0.731381503   0.971345142<br clear="none">O        0.729884743   0.239965122   0.768617077<br clear="none">O        0.260035903   0.989918987   0.528651489<br clear="none">O        0.538734253   0.510081241   0.770114838<br clear="none">Er       0.249999819   0.025660858   0.775664192<br clear="none">Er       0.724340363   0.750001510   0.474337741<br clear="none">Er       0.474340661   0.724343127   0.750003924<br clear="none">Er       0.775659297   0.249997699   0.025661937<br clear="none">Er       0.025657310   0.775660989   0.249994851<br clear="none">Er       0.750002901   0.474339735   0.724338874<br clear="none">Er       0.750000181   0.974339142   0.224335808<br clear="none">Er       0.275659637   0.249998490   0.525662259<br clear="none">Er       0.525659339   0.275656873   0.249996076<br clear="none">Er       0.224340703   0.750002301   0.974338063<br clear="none">Er       0.974342690   0.224339011   0.750005149<br clear="none">Er       0.249997099   0.525660265   0.275661126<br clear="none">Er       0.500000000   0.500000000   0.000000000<br clear="none">Er       0.500000000  -0.000000000   0.500000000<br clear="none">Er      -0.000000000   0.500000000   0.500000000<br clear="none">Er       0.000000000   0.000000000   0.000000000   <br clear="none">CELL_PARAMETERS angstrom<br clear="none">7.429173569  -4.289249673  -3.032904624<br clear="none">  -0.000034471   8.578457674  -3.032930129<br clear="none">   0.000046924   0.000009055   9.098816015<br clear="none">K_POINTS automatic<br clear="none">2 2 2 0 0 0<br clear="none"></span><div><span>============================</span></div><div><span></span><br clear="none"></div><div>Any help or comment is appreciated.</div><div><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><br clear="none"></div></div></div>_______________________________________________<br clear="none">
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