[Pw_forum] ESM and ESM_w

[Nkosinathi Malaza]

Thank you so much, I will implement the changes and get back to you. Thank
you again for the assistance.


Best
Nkosinathi

On Thu, Jul 30, 2015 at 11:36 AM, Bahadır salmankurt <bsalmankurt at gmail.com>
wrote:

> *******************************
>
> &control
>    calculation = 'scf',
>    restart_mode ='from_scratch',
>    prefix = 'Al111',
>    pseudo_dir = '.',
>    outdir = './work/',
>    tprnfor = .true.,
>
> /
> &system
>    ibrav= 0,
>    nat = 123,
>    ntyp = 3,
>    ecutwfc = 60.0,
>    ecutrho = 600,
>      occupations = 'smearing',
>      smearing = 'mp',
>      degauss = 0.02,
>
>     * nbnd=210 *!! you may use this.
>
>      assume_isolated='esm',
>      esm_bc='bc3'
>      esm_w = 0.0,
>      nosym = .TRUE.
> /
> &electrons
>
> *   mixing_beta = 0.1,*
>
> *   mixing_mode='local-TF'*
>
> *   conv_thr=1.d-8*
>
> *   electron_maxstep=100 ! default is a=100. your calculation stoped after 100 iter. also u can change if u want*
>
> /
>
> ATOMIC_SPECIES
>  Al  26.9815    Al.pbe-rrkj.UPF
>  O   15.9994    O.pbe-rrkjus.UPF
>  H   1.00794    H.pbe-rrkjus.UPF
>
> CELL_PARAMETERS angstrom
> 8.589862   0.000000    0.000000
> 4.294931   7.439039    0.000000
> 0.000000   0.000000    23.675729
>
> ***********************
> Dear Nkosinathi,
>
> I pointed out the thinks that you can change.
>
> hope this works
>
> bests
> bahadir
>
>
>
>
>
>
>
>
> 2015-07-30 11:51 GMT+03:00 Nkosinathi Malaza <nuttymalaza at gmail.com>:
>
>> Hi Bahadir,
>>
>> Thank you for assistance, I have attached the input file.
>>
>> Kind regards
>> N. Malaza
>>
>> On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt <
>> bsalmankurt at gmail.com> wrote:
>>
>>> Dear Nkosinathi,
>>>
>>> It seems the problem occured in iterations. Can you give us input file?
>>>
>>> pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to
>>> local_TF and add a few extra bands.
>>>
>>> *bests*
>>> Bahadir
>>>
>>> 2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza <nuttymalaza at gmail.com>:
>>>
>>>> Dear family,
>>>>
>>>> I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O
>>>> atoms. When I do introduce the ESM on the system it does not finish running.
>>>>
>>>> I have attached the output file.
>>>>
>>>> Kind regards
>>>> N. Malaza
>>>>
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>>
>>
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>
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