Dear Prof. Marzari Thank you very much. I would like to use self-interaction correction (SIC) in quantum-espresso for my water system with one unpaired electron but I did not find (in any
part of the documentation) how to write the instruction for SIC in the pw.x input file. I would appreciate any hint on the above. Thanks. Best regards, *Dr. Narendra Nath Ghosh* *Research Associate* *University of Gour Banga* *Malda-732102* *India* *Phone No : 09126667601* On Sat, Dec 23, 2017 at 7:18 PM, Marzari Nicola <nicola.marz...@epfl.ch> wrote: > > 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> > 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> > 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 / 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-ELECTR >>> ON/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 >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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