<div dir="ltr"><div>Dear all </div><div><br></div><div>I am relaxing a system of 128 water molecule with extra electron.The force is fluctuating even after bfgs steps   =  48.</div><div><br></div><div><br></div><div><b></b><br></div><div><b>Input:</b><br></div><div><b></b><br></div><div>&CONTROL<br>  calculation='relax',<br>  outdir='/share_home/hpc/NEGATI<wbr>VE_HYDRATED_ELECTRON/OUTPUT',<br>  prefix='water-128-negative',<br>  pseudo_dir='/share_home/hpc/RE<wbr>SEARCH_SCHOLAR/HYDRATED-ELECTR<wbr>ON/pseudo',<br>  verbosity='high',<br>  restart_mode='restart',<br>/</div><div>&SYSTEM<br>  ibrav=0,<br>  celldm(1)=29.8576727681d0,<br>  nat=384,<br>  tot_charge=-1,<br>  ntyp=2,<br>  ecutwfc=70,<br>  ecutrho=280,<br>  input_dft='BLYP',<br>  occupations='smearing',<br>  degauss=0.05d0,<br>/</div><div>&ELECTRONS<br>  mixing_beta=0.500d0,<br>  electron_maxstep=500,<br>/</div><div>&IONS<br>/</div><div>ATOMIC_SPECIES<br> O  16.0d0   O.blyp-mt.UPF<br> H  1.0079d0 H.blyp-vbc.UPF</div><div><br></div><div>K_POINTS {automatic}<br>  1 1 1 0 0 0</div><div>CELL_PARAMETERS {alat}<br>  1.000000000000d0  0.000000000000d0  0.000000000000d0<br>  0.000000000000d0  1.000000000000d0  0.000000000000d0<br>  0.000000000000d0  0.000000000000d0  1.000000000000d0<br></div><div><br></div><div><b>Output</b><br></div><div><b></b><br></div><div>    Total force =     0.030447     Total SCF correction =     0.001115<br>     Total force =     0.033732     Total SCF correction =     0.000223<br>     Total force =     0.042921     Total SCF correction =     0.000171<br>     Total force =     0.032971     Total SCF correction =     0.000165<br>     Total force =     0.032983     Total SCF correction =     0.000266<br>     Total force =     0.036132     Total SCF correction =     0.000252</div><div>       Total force =     0.040191     Total SCF correction =     0.000833<br>     Total force =     0.032897     Total SCF correction =     0.001663<br>     Total force =     0.025425     Total SCF correction =     0.000288<br>     Total force =     0.019869     Total SCF correction =     0.000279<br>     Total force =     0.020382     Total SCF correction =     0.000102<br>     Total force =     0.025164     Total SCF correction =     0.000109<br>     Total force =     0.027580     Total SCF correction =     0.000141<br>     Total force =     0.026211     Total SCF correction =     0.000188<br>     Total force =     0.023574     Total SCF correction =     0.000139<br>     Total force =     0.024877     Total SCF correction =     0.000103<br>     Total force =     0.027597     Total SCF correction =     0.000131<br>     Total force =     0.027563     Total SCF correction =     0.000169<br>     Total force =     0.023015     Total SCF correction =     0.000195<br>     Total force =     0.021111     Total SCF correction =     0.000109<br>     Total force =     0.021345     Total SCF correction =     0.000092<br>     Total force =     0.023793     Total SCF correction =     0.000129<br>     Total force =     0.024400     Total SCF correction =     0.000145<br>     Total force =     0.025073     Total SCF correction =     0.000243<br>     Total force =     0.022300     Total SCF correction =     0.000376<br>     Total force =     0.020060     Total SCF correction =     0.000097<br>     Total force =     0.021991     Total SCF correction =     0.000134<br>     Total force =     0.022541     Total SCF correction =     0.000132<br>     Total force =     0.023051     Total SCF correction =     0.000158<br>     Total force =     0.023734     Total SCF correction =     0.000168<br></div><div><br></div><div><br></div><div>     Total force =     0.023734     Total SCF correction =     0.000168</div><div>     number of scf cycles    =  49<br>     number of bfgs steps    =  48</div><div>     energy   old            =   -4400.3520443575 Ry<br>     energy   new            =   -4400.3528674259 Ry</div><div>     CASE: energy  _new < energy  _old</div><div>     new trust radius        =       0.0602516409 bohr<br>     new conv_thr            =       0.0000000591 Ry</div><div></div><div></div><div><br></div><div>Please help me.</div><div><br></div><div><p class="gmail-m_2097502158566124422gmail-MsoNormal" style="color:rgb(176,0,0);line-height:13.91px;font-size:12.8px;margin-bottom:8pt"><b><span lang="EN-GB" style="color:black;line-height:15.69px;font-family:"times new roman",serif;font-size:11pt">Dr. Narendra Nath Ghosh</span></b><span lang="EN-GB" style="color:black;line-height:15.69px;font-family:"times new roman",serif;font-size:11pt"></span></p><p class="gmail-m_2097502158566124422gmail-MsoNormal" style="color:rgb(176,0,0);line-height:13.91px;font-size:12.8px;margin-bottom:8pt"><b><span lang="EN-GB" style="color:black;line-height:15.69px;font-family:"times new roman",serif;font-size:11pt">Research Associate</span></b><span lang="EN-GB" style="color:black;line-height:15.69px;font-family:"times new roman",serif;font-size:11pt"></span></p><p class="gmail-m_209750215856612442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