<div dir="ltr"><div>Dear Lorenzo , Dear Seitsonen Thank you very much. Actually what I am trying to find is to Where do the excess e- prefer to stay in my water system ? </div><div><br></div><div><span>I have crossed 50 </span>BFGS steps but still it could not find the minimum.</div><div>The Force is fluctuating very much .I have applied 90 Ry with a pseudo potential and used BLYP exchange-correlation functional from a standard reference. (THE JOURNAL OF CHEMICAL PHYSICS 128, 214506 2008) </div><div> any other factor that should care relaxing a system with odd number of electrons.</div><div><br></div><div><p class="gmail-m_6534276047020956214gmail-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_6534276047020956214gmail-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_6534276047020956214gmail-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">University of Gour Banga</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_6534276047020956214gmail-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">Malda-732102</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_6534276047020956214gmail-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">India</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_6534276047020956214gmail-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">Phone No : 09126667601</span></b></p></div><span class="gmail-J-J5-Ji" id="gmail-:1y"><div class="gmail-pG" id="gmail-:21"><div class="gmail-T-ays-a45"><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></div></div></span></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Dec 22, 2017 at 2:07 AM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Narendra Nath Ghosh,<br>
<br>
Adding to Lorenzo's answer, a small note: You seem to have an odd number of electrons but you do not specify 'nspin = 2' - are you sure that this is what you intended to do (physically)? 70 Ry with a pseudo potential à la Troullier-Martins for oxygen, it might be at the lower limit (it depends on the core radii, usually I would go for 80-90 Ry minimum). And, do you know if the electron gets localised or remains delocalised - this is an open question to my knowledge, and might well depend on the kind of exchange-correlation functional used (GGA like BLYP probably delocalise it - with the highest occupied orbital in the conduction band - and hybrid functionals might localise it).<br>
<br>
Greetings from Helsinki/Finland,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank" rel="noreferrer">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Tue, 19 Dec 2017, Narendranath Ghosh wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all <br>
<br>
I am relaxing a system of 128 water molecule with extra electron.The force is fluctuating even after bfgs<br>
steps = 48.<br>
<br>
<br>
<br>
Input:<br>
<br>
&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>
/<br>
&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>
/<br>
&ELECTRONS<br>
mixing_beta=0.500d0,<br>
electron_maxstep=500,<br>
/<br>
&IONS<br>
/<br>
ATOMIC_SPECIES<br>
O 16.0d0 O.blyp-mt.UPF<br>
H 1.0079d0 H.blyp-vbc.UPF<br>
<br>
K_POINTS {automatic}<br>
1 1 1 0 0 0<br>
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>
<br>
Output<br>
<br>
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<br>
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>
<br>
<br>
Total force = 0.023734 Total SCF correction = 0.000168<br>
number of scf cycles = 49<br>
number of bfgs steps = 48<br>
energy old = -4400.3520443575 Ry<br>
energy new = -4400.3528674259 Ry<br>
CASE: energy _new < energy _old<br>
new trust radius = 0.0602516409 bohr<br>
new conv_thr = 0.0000000591 Ry<br>
<br>
Please help me.<br>
<br>
Dr. Narendra Nath Ghosh<br>
<br>
Research Associate<br>
<br>
University of Gour Banga<br>
<br>
Malda-732102<br>
<br>
India<br>
<br>
Phone No : 09126667601<br>
<br>
<br>
</blockquote>
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