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Dear QE users,</div>
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<br>
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Currently, I calculate W doped phosphorene by QE 6.4. However It can not converge. For the first scf calculation, the estimated scf accuracy even increase to <span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span> </span>18638.35724803
Ry. </span></div>
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<br>
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<span> iteration # 66 ecut= 50.00 Ry beta= 0.70<br>
</span>
<div> Davidson diagonalization with overlap<br>
</div>
<div> ethr = 3.35E-04, avg # of iterations = 10.0<br>
</div>
<div><br>
</div>
<div> negative rho (up, down): 1.997E+02 1.174E+02<br>
</div>
<div><br>
</div>
<div> total cpu time spent up to now is 66792.5 secs<br>
</div>
<div><br>
</div>
<div> total energy = -797.01752205 Ry<br>
</div>
<div> Harris-Foulkes estimate = -1730.26339807 Ry<br>
</div>
<div> estimated scf accuracy < 18638.35724803 Ry<br>
</div>
<div><br>
</div>
<div> total magnetization = -2.56 Bohr mag/cell<br>
</div>
<span> absolute magnetization = 120.70 Bohr mag/cell</span><br>
</div>
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<span><br>
</span></div>
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<span><span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">Two Pesudopotential I have used are </span><br>
</span></div>
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<span><span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">W.pbe-spn-rrkjus_psl.1.0.0 & W_pbe_v1.2.uspp.F<br>
</span></span></div>
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<span><span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></span></div>
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Input is as follows:</div>
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<br>
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<span><br>
</span>
<div>&CONTROL<br>
</div>
<div> calculation='relax',</div>
<div> prefix='aw',<br>
</div>
<div> etot_conv_thr = 1.0D-5 ,<br>
</div>
<div> forc_conv_thr = 6.0D-4 ,</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav=8,<br>
</div>
<div> celldm(1)=25.0298004651d0, celldm(2)=1.3810663486d0, celldm(3)=1.8874762178d0,<br>
</div>
<div> nat=65,<br>
</div>
<div> ntyp=2,<br>
</div>
<div> ecutwfc=50,<br>
</div>
<div> ecutrho=500,<br>
</div>
<div> input_dft='PBE',<br>
</div>
<div> occupations='smearing',<br>
</div>
<div> smearing = 'gaussian' ,<br>
</div>
<div> degauss = 0.005 ,<br>
</div>
<div> vdw_corr = 'DFT-D3' ,<br>
</div>
<div> nspin = 2 ,<br>
</div>
<div> starting_magnetization(1) = 0.5 ,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&ELECTRONS<br>
</div>
<div> conv_thr=1d-06,<br>
</div>
<div> mixing_beta=0.7d0,<br>
</div>
<div> mixing_mode ='local-TF',<br>
</div>
<div> electron_maxstep = 100 ,<br>
</div>
<div> scf_must_converge = .false. ,<br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div>/<br>
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<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div> W 183.840000 W_pbe_v1.2.uspp.F.UPF<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS (crystal)<br>
</div>
<div>P 0.062468350 0.148255310 0.460544119<br>
</div>
<div>P 0.187991688 0.229005222 0.459055326<br>
</div>
<div>P 0.187353628 0.023448398 0.545308431<br>
</div>
<div>P 0.062466434 0.104990936 0.545292785<br>
</div>
<div>P 0.062467967 0.396633801 0.454434831<br>
</div>
<div>P 0.187768134 0.478285905 0.454578038<br>
</div>
<div>P 0.188863007 0.276918956 0.542578350<br>
</div>
<div>P 0.062466910 0.357050249 0.540032518<br>
</div>
<div>P 0.062468942 0.642573603 0.462687151<br>
</div>
<div>P 0.187847874 0.723390871 0.462391067<br>
</div>
<div>P 0.189270394 0.514979100 0.540790103<br>
</div>
<div>P 0.062466277 0.595620336 0.545887883<br>
</div>
<div>P 0.062466460 0.896102698 0.461315399<br>
</div>
<div>P 0.186626405 0.978041326 0.461076273<br>
</div>
<div>P 0.187950040 0.769746454 0.546276020<br>
</div>
<div>P 0.062468332 0.850757039 0.545786915<br>
</div>
<div>P 0.312339497 0.147245670 0.459613027<br>
</div>
<div>P 0.437727319 0.228497353 0.457936386<br>
</div>
<div>P 0.437621833 0.022914041 0.544724464<br>
</div>
<div>P 0.312822558 0.104471025 0.544521344<br>
</div>
<div>P 0.312496703 0.396449084 0.453514108<br>
</div>
<div>P 0.439385007 0.475811943 0.446376881<br>
</div>
<div>P 0.438545396 0.276424338 0.541605179<br>
</div>
<div>P 0.314803330 0.358280932 0.539649967<br>
</div>
<div>P 0.315539289 0.644076513 0.461447214<br>
</div>
<div>P 0.431238561 0.732469907 0.457557407<br>
</div>
<div>P 0.456786815 0.516417440 0.532919961<br>
</div>
<div>P 0.319135205 0.591884454 0.544859377<br>
</div>
<div>P 0.311198283 0.896544239 0.461232078<br>
</div>
<div>P 0.436663871 0.977555568 0.460452429<br>
</div>
<div>P 0.437858350 0.770499713 0.543585894<br>
</div>
<div>P 0.312381029 0.851720952 0.545599490<br>
</div>
<div>P 0.562466928 0.147066875 0.459008394<br>
</div>
<div>P 0.687205878 0.228497834 0.457937563<br>
</div>
<div>P 0.687308299 0.022913615 0.544725719<br>
</div>
<div>P 0.562465271 0.104389089 0.544037907<br>
</div>
<div>P 0.562467904 0.393775034 0.442939521<br>
</div>
<div>P 0.685550610 0.475811008 0.446380460<br>
</div>
<div>P 0.686390683 0.276426270 0.541605951<br>
</div>
<div>P 0.562466579 0.360364768 0.533190724<br>
</div>
<div>P 0.562469053 0.656809443 0.448637036<br>
</div>
<div>P 0.693696776 0.732473049 0.457554532<br>
</div>
<div>P 0.668144780 0.516415719 0.532922227<br>
</div>
<div>P 0.562467126 0.611229917 0.531754069<br>
</div>
<div>P 0.562465866 0.896718659 0.460738487<br>
</div>
<div>P 0.688268360 0.977554923 0.460453714<br>
</div>
<div>P 0.687077935 0.770500451 0.543583602<br>
</div>
<div>P 0.562467678 0.852177195 0.545044472<br>
</div>
<div>P 0.812590899 0.147244115 0.459614213<br>
</div>
<div>P 0.936941363 0.229001995 0.459053537<br>
</div>
<div>P 0.937578633 0.023448874 0.545308802<br>
</div>
<div>P 0.812108135 0.104470547 0.544522679<br>
</div>
<div>P 0.812440403 0.396448575 0.453512743<br>
</div>
<div>P 0.937167982 0.478286663 0.454575221<br>
</div>
<div>P 0.936074393 0.276915608 0.542576452<br>
</div>
<div>P 0.810137186 0.358279343 0.539648519<br>
</div>
<div>P 0.809395934 0.644079222 0.461444529<br>
</div>
<div>P 0.937090727 0.723391736 0.462391195<br>
</div>
<div>P 0.935660539 0.514981272 0.540786970<br>
</div>
<div>P 0.805797343 0.591886616 0.544856878<br>
</div>
<div>P 0.813735682 0.896544947 0.461233015<br>
</div>
<div>P 0.938307104 0.978042179 0.461076616<br>
</div>
<div>P 0.936987073 0.769745972 0.546276607<br>
</div>
<div>P 0.812555847 0.851720836 0.545600011<br>
</div>
<div>W 0.562460806 0.455626815 0.590268175<br>
</div>
<div><br>
</div>
<div>K_POINTS {automatic}<br>
</div>
<div> 5 5 1 0 0 0<br>
</div>
<div><br>
</div>
<div>Many thanks,</div>
<div>Clarence</div>
<div>City University of Hong Kong</div>
<div><br>
</div>
<span></span><br>
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