[Pw_forum] ESM and ESM_w

[Nkosinathi Malaza]

Hi Bahadir,

It does the same, the changes did not work as I have the same output file.

Best



On Thu, Jul 30, 2015 at 11:40 AM, Nkosinathi Malaza <nuttymalaza at gmail.com>
wrote:

> 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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