<html><head></head><body><div class="ydp6cba5e3byahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div><div>Dear Friends,</div><div>Now, I changed mixing mode and smearing for less value of U=3eV for f-electron of Er. Here is my new input:</div><div><br></div><div>======</div><div class="ydp6cba5e3bsignature"><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=0.003<br> smearing='gaussian'<br>! occupations='fixed'<br> nbnd=340<br> lda_plus_u=.true.<br> hubbard_u(2)=2.0<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 = 'TF'<br> mixing_beta = 0.03<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>and my scf estimated accuracy:</div><div><br></div><div>=================<br></div><span>estimated scf accuracy < 55.97478410 Ry<br> estimated scf accuracy < 53.45720137 Ry<br> estimated scf accuracy < 43.94651220 Ry<br> estimated scf accuracy < 15.37256576 Ry<br> estimated scf accuracy < 11.32923241 Ry<br> estimated scf accuracy < 7.32845302 Ry<br> estimated scf accuracy < 55.84784054 Ry<br> estimated scf accuracy < 57.18977785 Ry<br> estimated scf accuracy < 57.09665273 Ry<br> estimated scf accuracy < 51.87659675 Ry<br> estimated scf accuracy < 41.79380542 Ry<br> estimated scf accuracy < 9.01347017 Ry<br> estimated scf accuracy < 8.67929890 Ry<br> estimated scf accuracy < 7.92377865 Ry<br> estimated scf accuracy < 7.51182382 Ry<br> estimated scf accuracy < 9.68215921 Ry<br> estimated scf accuracy < 9.65431783 Ry<br> estimated scf accuracy < 15.33954965 Ry<br> estimated scf accuracy < 6.48940223 Ry<br> estimated scf accuracy < 5.59438715 Ry<br> estimated scf accuracy < 4.95127689 Ry<br> estimated scf accuracy < 5.38471673 Ry<br> estimated scf accuracy < 4.35669173 Ry<br> estimated scf accuracy < 3.39135964 Ry<br> estimated scf accuracy < 3.33167284 Ry<br> estimated scf accuracy < 3.66427868 Ry<br> estimated scf accuracy < 3.52461582 Ry<br> estimated scf accuracy < 3.58471525 Ry<br> estimated scf accuracy < 10.18127393 Ry<br> estimated scf accuracy < 11.86687509 Ry<br> estimated scf accuracy < 11.06669065 Ry<br> estimated scf accuracy < 10.99011710 Ry<br> estimated scf accuracy < 7.02040058 Ry<br> estimated scf accuracy < 6.72762856 Ry<br> estimated scf accuracy < 6.94473293 Ry<br> estimated scf accuracy < 8.19109238 Ry<br> estimated scf accuracy < 8.62980453 Ry<br> estimated scf accuracy < 9.18021431 Ry<br> estimated scf accuracy < 9.25038818 Ry<br> estimated scf accuracy < 9.31073234 Ry<br> estimated scf accuracy < 9.80725981 Ry<br> estimated scf accuracy < 10.55807855 Ry<br> estimated scf accuracy < 9.61715643 Ry<br> estimated scf accuracy < 8.98295287 Ry<br> estimated scf accuracy < 5.37517280 Ry<br> estimated scf accuracy < 2.96193599 Ry<br> estimated scf accuracy < 13.24603757 Ry<br> estimated scf accuracy < 17.28469154 Ry<br> estimated scf accuracy < 10.89500310 Ry<br> estimated scf accuracy < 7.90553904 Ry<br> estimated scf accuracy < 6.96699472 Ry<br> estimated scf accuracy < 5.53040504 Ry<br> estimated scf accuracy < 2.96841399 Ry<br> estimated scf accuracy < 3.21159803 Ry<br> estimated scf accuracy < 3.31689284 Ry<br> estimated scf accuracy < 2.39853275 Ry<br> estimated scf accuracy < 2.97671382 Ry<br> estimated scf accuracy < 2.21243053 Ry<br> estimated scf accuracy < 2.43456850 Ry<br> estimated scf accuracy < 7.73403500 Ry<br> estimated scf accuracy < 8.56598955 Ry<br> estimated scf accuracy < 7.82947074 Ry<br> estimated scf accuracy < 1.69153431 Ry<br> estimated scf accuracy < 3.04971806 Ry<br> estimated scf accuracy < 3.14320909 Ry<br> estimated scf accuracy < 5.32677787 Ry<br> estimated scf accuracy < 1.79762276 Ry<br> estimated scf accuracy < 2.81437573 Ry<br> estimated scf accuracy < 4.75090381 Ry<br> estimated scf accuracy < 1.78441617 Ry<br> estimated scf accuracy < 1.92073474 Ry<br> estimated scf accuracy < 1.81899080 Ry<br> estimated scf accuracy < 1.30701688 Ry<br> estimated scf accuracy < 8.38339453 Ry<br> estimated scf accuracy < 6.13571185 Ry<br> estimated scf accuracy < 2.21884174 Ry<br> estimated scf accuracy < 2.36277692 Ry<br> estimated scf accuracy < 2.23974477 Ry<br> estimated scf accuracy < 2.02882530 Ry<br> estimated scf accuracy < 2.22514083 Ry<br> estimated scf accuracy < 2.44657429 Ry<br> estimated scf accuracy < 2.43757459 Ry<br> estimated scf accuracy < 2.46351938 Ry<br> estimated scf accuracy < 2.46213485 Ry<br> estimated scf accuracy < 2.46185561 Ry<br> estimated scf accuracy < 2.31279794 Ry<br> estimated scf accuracy < 1.85232891 Ry<br> estimated scf accuracy < 1.49155562 Ry<br> estimated scf accuracy < 1.33887557 Ry<br> estimated scf accuracy < 3.00109960 Ry<br> estimated scf accuracy < 1.84565417 Ry<br> estimated scf accuracy < 3.90122310 Ry<br> estimated scf accuracy < 0.99292965 Ry<br> estimated scf accuracy < 1.96576549 Ry<br> estimated scf accuracy < 0.49194239 Ry<br> estimated scf accuracy < 0.87009641 Ry<br> estimated scf accuracy < 1.74592955 Ry<br> estimated scf accuracy < 1.99398296 Ry<br> estimated scf accuracy < 2.50851908 Ry<br> estimated scf accuracy < 1.35036066 Ry<br> estimated scf accuracy < 0.89215855 Ry<br> estimated scf accuracy < 0.87454896 Ry<br> estimated scf accuracy < 0.86946375 Ry<br> estimated scf accuracy < 0.85154197 Ry<br> estimated scf accuracy < 0.89919689 Ry<br> estimated scf accuracy < 0.60965588 Ry<br> estimated scf accuracy < 1.80771287 Ry<br> estimated scf accuracy < 1.84127573 Ry<br> estimated scf accuracy < 0.37220916 Ry<br> estimated scf accuracy < 1.13301306 Ry<br> estimated scf accuracy < 1.82430982 Ry<br> estimated scf accuracy < 2.29246098 Ry<br> estimated scf accuracy < 1.17901699 Ry<br> estimated scf accuracy < 0.96382519 Ry<br> estimated scf accuracy < 0.87248601 Ry<br> estimated scf accuracy < 0.76115163 Ry<br> estimated scf accuracy < 2.03406262 Ry<br> estimated scf accuracy < 1.23252498 Ry<br> estimated scf accuracy < 1.55811043 Ry<br> estimated scf accuracy < 1.40348976 Ry<br> estimated scf accuracy < 1.34978969 Ry<br> estimated scf accuracy < 0.96129596 Ry<br> estimated scf accuracy < 0.85574751 Ry<br> estimated scf accuracy < 0.75456057 Ry<br> estimated scf accuracy < 0.88775222 Ry<br> estimated scf accuracy < 0.70436309 Ry<br> estimated scf accuracy < 0.45503983 Ry<br> estimated scf accuracy < 0.29503005 Ry<br> estimated scf accuracy < 0.37097579 Ry<br> estimated scf accuracy < 0.27979439 Ry<br> estimated scf accuracy < 0.23107289 Ry<br> estimated scf accuracy < 0.15696767 Ry<br> estimated scf accuracy < 0.10596910 Ry<br> estimated scf accuracy < 0.18520218 Ry<br> estimated scf accuracy < 0.07707550 Ry<br> estimated scf accuracy < 0.06764065 Ry<br> estimated scf accuracy < 0.05610291 Ry<br> estimated scf accuracy < 0.08023531 Ry<br> estimated scf accuracy < 0.12295772 Ry<br> estimated scf accuracy < 0.09156689 Ry<br> estimated scf accuracy < 0.12668122 Ry<br> estimated scf accuracy < 0.02884618 Ry<br> estimated scf accuracy < 0.06640868 Ry<br> estimated scf accuracy < 0.06793873 Ry<br> estimated scf accuracy < 0.05713789 Ry<br> estimated scf accuracy < 0.05653017 Ry<br> estimated scf accuracy < 0.03267006 Ry<br> estimated scf accuracy < 0.05085284 Ry<br> estimated scf accuracy < 0.02289816 Ry<br> estimated scf accuracy < 0.02298813 Ry<br> estimated scf accuracy < 0.08194925 Ry<br> estimated scf accuracy < 0.06663982 Ry<br> estimated scf accuracy < 0.03982004 Ry<br></span><div><span>=====</span></div><div><span></span><br></div><div>but suddenly, I get following error for MPI command:</div><div><br></div><div>===============<br></div><span>Harris-Foulkes estimate = -18560.18178673 Ry<br> estimated scf accuracy < 0.03982004 Ry<br><br> iteration #154 ecut= 135.00 Ry beta= 0.03<br> Davidson diagonalization with overlap<br>Fatal error in PMPI_Bcast: Invalid count, error stack:<br>PMPI_Bcast(2231)..........: MPI_Bcast(buf=0x4b2baf0, count=100000, MPI_DOUBLE_PRECISION, root=0, comm=0x84000004) failed<br>MPIR_Bcast_impl(1798).....: <br>MPIR_Bcast(1826)..........: <br>I_MPIR_Bcast_intra(2007)..: Failure during collective<br>MPIR_Bcast_intra(1656)....: Failure during collective<br>MPIR_Bcast_intra(1625)....: <br>MPIR_Bcast_Shum_ring(1437): <br>MPIC_Send(309)............: Negative count, value is -1287913862<br>Fatal error in PMPI_Bcast: Invalid count, error stack:<br>PMPI_Bcast(2231)..........: MPI_Bcast(buf=0x9ba86f0, count=100000, MPI_DOUBLE_PRECISION, root=0, comm=0x84000004) failed<br>MPIR_Bcast_impl(1798).....: <br>MPIR_Bcast(1826)..........: <br>I_MPIR_Bcast_intra(2007)..: Failure during collective<br>MPIR_Bcast_intra(1656)....: Failure during collective<br>MPIR_Bcast_intra(1625)....: <br>MPIR_Bcast_Shum_ring(1437): <br>MPIC_Send(309)............: Negative count, value is -1287913862<br>Fatal error in PMPI_Bcast: Other MPI error, error stack:<br>PMPI_Bcast(2231)........: MPI_Bcast(buf=0x56d5ed0, count=454, MPI_DOUBLE_PRECISION, root=0, comm=0x84000004) failed<br>MPIR_Bcast_impl(1798)...: <br>MPIR_Bcast(1826)........: <br>I_MPIR_Bcast_intra(2007): Failure during collective<br>MPIR_Bcast_intra(1592)..: <br>MPIR_Bcast_binomial(253): message sizes do not match across processes in the collective routine: Received 4 but expected 3632<br> <br></span><div><span>======================</span></div><div><span></span><br></div><div><br></div><div>Any help?<br></div><div><span></span><br></div><div>Regards</div> 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="ydp4bad24d3yiv5008438117"><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="ydp4bad24d3yiv5008438117gmail_quote"><div class="ydp4bad24d3yiv5008438117yqt9540189022" id="ydp4bad24d3yiv5008438117yqt82662"><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="ydp4bad24d3yiv5008438117gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div class="ydp4bad24d3yiv5008438117m_-5641508398615057907ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">Hi</div><div class="ydp4bad24d3yiv5008438117m_-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="ydp4bad24d3yiv5008438117m_-5641508398615057907ydp3437159yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">=================</div><div class="ydp4bad24d3yiv5008438117m_-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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