[Pw_forum] ESM and ESM_w

[Bahadır salmankurt]

*******************************

&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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