Blyp will not work. Read eg prl by scandolo baletto on e- in ice, and the mauri approach for self-interaction corrections in this case.
Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact On 22 Dec 2017, at 13:33, Narendranath Ghosh <ghosh.nare...@gmail.com<mailto:ghosh.nare...@gmail.com>> wrote: 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 <ari.p.seitso...@iki.fi<mailto:ari.p.seitso...@iki.fi>> 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 / ari.p.seitso...@iki.fi<mailto:ari.p.seitso...@iki.fi> / 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 Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
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