[Pw_forum] Force is fluctuating for water system
Narendranath Ghosh
ghosh.naren13 at gmail.com
Fri Dec 22 18:57:03 CET 2017
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.Seitsonen at 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.Seitsonen at 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
>>
>>
>>
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