[Pw_forum] Force is fluctuating for water system
Narendranath Ghosh
ghosh.naren13 at gmail.com
Sun Dec 24 19:54:29 CET 2017
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.marzari at 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.naren13 at 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.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-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
>>>
>>>
>>>
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