<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_2097502158566124422gmail-MsoNormal" style="color:rgb(176,0,0);line-height:13.91px;font-size:12.8px;margin-bottom:8pt"><b><span lang="EN-GB" 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