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 ?
I have crossed 50 BFGS steps but still it could not find the minimum. 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) any other factor that should care relaxing a system with odd number of electrons. *Dr. Narendra Nath Ghosh* *Research Associate* *University of Gour Banga* *Malda-732102* *India* *Phone No : 09126667601* On Fri, Dec 22, 2017 at 2:07 AM, Ari P Seitsonen <[email protected]> wrote: > > Dear Narendra Nath Ghosh, > > 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). > > Greetings from Helsinki/Finland, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > > On Tue, 19 Dec 2017, Narendranath Ghosh wrote: > > Dear all >> >> I am relaxing a system of 128 water molecule with extra electron.The >> force is fluctuating even after bfgs >> steps = 48. >> >> >> >> Input: >> >> &CONTROL >> calculation='relax', >> outdir='/share_home/hpc/NEGATIVE_HYDRATED_ELECTRON/OUTPUT', >> prefix='water-128-negative', >> pseudo_dir='/share_home/hpc/RESEARCH_SCHOLAR/HYDRATED-ELECTRON/pseudo', >> verbosity='high', >> restart_mode='restart', >> / >> &SYSTEM >> ibrav=0, >> celldm(1)=29.8576727681d0, >> nat=384, >> tot_charge=-1, >> ntyp=2, >> ecutwfc=70, >> ecutrho=280, >> input_dft='BLYP', >> occupations='smearing', >> degauss=0.05d0, >> / >> &ELECTRONS >> mixing_beta=0.500d0, >> electron_maxstep=500, >> / >> &IONS >> / >> ATOMIC_SPECIES >> O 16.0d0 O.blyp-mt.UPF >> H 1.0079d0 H.blyp-vbc.UPF >> >> K_POINTS {automatic} >> 1 1 1 0 0 0 >> CELL_PARAMETERS {alat} >> 1.000000000000d0 0.000000000000d0 0.000000000000d0 >> 0.000000000000d0 1.000000000000d0 0.000000000000d0 >> 0.000000000000d0 0.000000000000d0 1.000000000000d0 >> >> Output >> >> Total force = 0.030447 Total SCF correction = 0.001115 >> Total force = 0.033732 Total SCF correction = 0.000223 >> Total force = 0.042921 Total SCF correction = 0.000171 >> Total force = 0.032971 Total SCF correction = 0.000165 >> Total force = 0.032983 Total SCF correction = 0.000266 >> Total force = 0.036132 Total SCF correction = 0.000252 >> Total force = 0.040191 Total SCF correction = 0.000833 >> Total force = 0.032897 Total SCF correction = 0.001663 >> Total force = 0.025425 Total SCF correction = 0.000288 >> Total force = 0.019869 Total SCF correction = 0.000279 >> Total force = 0.020382 Total SCF correction = 0.000102 >> Total force = 0.025164 Total SCF correction = 0.000109 >> Total force = 0.027580 Total SCF correction = 0.000141 >> Total force = 0.026211 Total SCF correction = 0.000188 >> Total force = 0.023574 Total SCF correction = 0.000139 >> Total force = 0.024877 Total SCF correction = 0.000103 >> Total force = 0.027597 Total SCF correction = 0.000131 >> Total force = 0.027563 Total SCF correction = 0.000169 >> Total force = 0.023015 Total SCF correction = 0.000195 >> Total force = 0.021111 Total SCF correction = 0.000109 >> Total force = 0.021345 Total SCF correction = 0.000092 >> Total force = 0.023793 Total SCF correction = 0.000129 >> Total force = 0.024400 Total SCF correction = 0.000145 >> Total force = 0.025073 Total SCF correction = 0.000243 >> Total force = 0.022300 Total SCF correction = 0.000376 >> Total force = 0.020060 Total SCF correction = 0.000097 >> Total force = 0.021991 Total SCF correction = 0.000134 >> Total force = 0.022541 Total SCF correction = 0.000132 >> Total force = 0.023051 Total SCF correction = 0.000158 >> Total force = 0.023734 Total SCF correction = 0.000168 >> >> >> Total force = 0.023734 Total SCF correction = 0.000168 >> number of scf cycles = 49 >> number of bfgs steps = 48 >> energy old = -4400.3520443575 Ry >> energy new = -4400.3528674259 Ry >> CASE: energy _new < energy _old >> new trust radius = 0.0602516409 bohr >> new conv_thr = 0.0000000591 Ry >> >> Please help me. >> >> Dr. Narendra Nath Ghosh >> >> Research Associate >> >> University of Gour Banga >> >> Malda-732102 >> >> India >> >> Phone No : 09126667601 >> >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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