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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear QE Users,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
When I relax my structure with electric field, it cannot converge in one bfgs steps.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
The <span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">estimated scf accuracy <span>fluctuate up and down. between 0.005 and 0.038? </span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span> estimated scf accuracy < 0.00535597 Ry<br>
</span>
<div> estimated scf accuracy < 0.03831434 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535575 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831564 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535627 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831484 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535594 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831327 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535587 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831860 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535521 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831114 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535634 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831050 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535565 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831002 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535630 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831695 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535513 Ry<br>
</div>
<div> estimated scf accuracy < 0.03830932 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535498 Ry<br>
</div>
<div> estimated scf accuracy < 0.03830863 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535613 Ry<br>
</div>
<div> estimated scf accuracy < 0.03830463 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535583 Ry<br>
</div>
<div> estimated scf accuracy < 0.03830780 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535519 Ry<br>
</div>
<div> estimated scf accuracy < 0.03831036 Ry<br>
</div>
<div> estimated scf accuracy < 0.00535546 Ry<br>
</div>
<div> estimated scf accuracy < 0.03830879 Ry<br>
</div>
<div><br>
</div>
<div>And the input file is </div>
<span></span><span> &CONTROL</span>
<div> etot_conv_thr = 1.0D-4 ,<br>
</div>
<div> forc_conv_thr = 4.0D-3 ,<br>
</div>
<div> lelfield = .TURE. ,<br>
</div>
<div> nstep = 100 ,</div>
<div> /<br>
</div>
<div> &SYSTEM<br>
</div>
<div> ibrav = 0,<br>
</div>
<div> celldm(1) = 24.0704043093d0,<br>
</div>
<div>nat = 50,<br>
</div>
<div>ntyp = 4,<br>
</div>
<div> ecutwfc = 35 ,<br>
</div>
<div> ecutrho = 280 ,<br>
</div>
<div> nosym = .true. ,<br>
</div>
<div> nspin = 2 ,<br>
</div>
<div> tot_magnetization = 0 ,<br>
</div>
<div> vdw_corr = 'DFT-D', <br>
</div>
<div> input_dft = 'pbe' ,<br>
</div>
<div>occupations = 'fixed' ,<br>
</div>
<div>degauss = 0.002d0 ,<br>
</div>
<div>smearing = 'gaussian' ,<br>
</div>
<div> /<br>
</div>
<div> &ELECTRONS<br>
</div>
<div>electron_maxstep = 1000,<br>
</div>
<div>conv_thr = 1d-06 ,<br>
</div>
<div>mixing_mode = 'local-TF' ,<br>
</div>
<div>mixing_beta = 0.3d0 ,<br>
</div>
<div> diagonalization = 'david' ,<br>
</div>
<div> efield_cart(1) = 0 ,<br>
</div>
<div> efield_cart(2) = 0 ,<br>
</div>
<div> efield_cart(3) = -0.01375 , <br>
</div>
<div> /<br>
</div>
<div> &IONS<br>
</div>
<div>ion_dynamics = 'bfgs' ,<br>
</div>
<div> upscale = 100.D0 ,<br>
</div>
<div> bfgs_ndim = 3 ,<br>
</div>
<div> /<br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> Mo 95.94000 Mo.pbe-spn-rrkjus_psl.0.2.UPF<br>
</div>
<div> O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF <br>
</div>
<div> S 32.06500 S_pbe_v1.2.uspp.F.UPF <br>
</div>
<div> Ti 47.86700 ti_pbe_v1.4.uspp.F.UPF<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS crystal<br>
</div>
<div>Mo 0.829382851 0.171713813 0.231964969<br>
</div>
<div>S 0.911735038 0.088413196 0.176130250<br>
</div>
<div>S 0.913132063 0.087235944 0.286354733<br>
</div>
<div>Mo 0.830331931 0.423496367 0.231299767<br>
</div>
<div>S 0.912424729 0.338419648 0.176657292<br>
</div>
<div>S 0.912783054 0.339280278 0.286768969<br>
</div>
<div>Mo 0.834039423 0.674421901 0.227947436<br>
</div>
<div>S 0.916980881 0.587380416 0.175297083<br>
</div>
<div>S 0.912036656 0.590038303 0.286986646<br>
</div>
<div>Mo 0.830260586 0.920430015 0.230879796<br>
</div>
<div>S 0.915374518 0.842495587 0.174176944<br>
</div>
<div>S 0.911288204 0.835483231 0.285396336<br>
</div>
<div>Mo 0.079557011 0.171485426 0.230886961<br>
</div>
<div>S 0.163174705 0.088262053 0.175559974<br>
</div>
<div>S 0.163192106 0.088431111 0.286112831<br>
</div>
<div>Mo 0.079769709 0.421908139 0.231633265<br>
</div>
<div>S 0.161290484 0.338370959 0.175605973<br>
</div>
<div>S 0.163957593 0.338234359 0.285990094<br>
</div>
<div>Mo 0.081730991 0.672651797 0.231947021<br>
</div>
<div>S 0.165879845 0.589766995 0.176923985<br>
</div>
<div>S 0.164845926 0.588097536 0.287120817<br>
</div>
<div>Mo 0.080517518 0.921968695 0.230659013<br>
</div>
<div>S 0.165434103 0.837983610 0.176425985<br>
</div>
<div>S 0.163724904 0.839712344 0.286794260<br>
</div>
<div>Mo 0.329754932 0.171702596 0.230758747<br>
</div>
<div>S 0.414905152 0.087460505 0.176754626<br>
</div>
<div>S 0.412141141 0.088590132 0.286945915<br>
</div>
<div>Mo 0.329941844 0.420914577 0.230076395<br>
</div>
<div>S 0.408799035 0.335227773 0.173436248<br>
</div>
<div>S 0.414819304 0.341868651 0.285383693<br>
</div>
<div>Mo 0.332454329 0.670926379 0.232384440<br>
</div>
<div>S 0.417171353 0.590591885 0.175998598<br>
</div>
<div>S 0.417088912 0.583711804 0.286596543<br>
</div>
<div>Mo 0.331054169 0.921176593 0.232212803<br>
</div>
<div>S 0.414955173 0.837535458 0.177349369<br>
</div>
<div>S 0.414370922 0.837176787 0.287805517<br>
</div>
<div>Mo 0.579491137 0.171781957 0.232363925<br>
</div>
<div>S 0.661751199 0.086695570 0.177362175<br>
</div>
<div>S 0.663422485 0.087496723 0.287464117<br>
</div>
<div>Mo 0.573380292 0.420917035 0.227464920<br>
</div>
<div>S 0.663909205 0.337100904 0.175873990<br>
</div>
<div>S 0.661385971 0.344442409 0.287298634<br>
</div>
<div>Mo 0.581388937 0.663739468 0.231491586<br>
</div>
<div>S 0.665002610 0.588301434 0.174473340<br>
</div>
<div>Ti 0.703330984 0.551703694 0.307737204<br>
</div>
<div>Mo 0.580633371 0.919482118 0.232572323<br>
</div>
<div>S 0.661164854 0.833763485 0.176769587<br>
</div>
<div>S 0.664733203 0.831013781 0.286273140<br>
</div>
<div>O 0.621416304 0.599559846 0.346819253<br>
</div>
<div>O 0.733902941 0.619085555 0.367081093<br>
</div>
<div><br>
</div>
<div>K_POINTS automatic <br>
</div>
<div> 6 6 1 0 0 0 <br>
</div>
<div>CELL_PARAMETERS alat<br>
</div>
<div> 0.499999930 -0.866025444 -0.000000002 <br>
</div>
<div> 0.499998016 0.866024339 0.000000002 <br>
</div>
<div> 0.000000024 0.000000019 2.230098748<br>
</div>
<div><br>
</div>
<div>I am looking forward to your suggestions. Many thanks.</div>
<div><br>
</div>
<div>LIANG Xiongyi</div>
<div>CIty University of Hong Kong</div>
<span></span><br>
</div>
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