[Pw_forum] ESM and ESM_w

[Nkosinathi Malaza]

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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150730/f2ac5bd6/attachment.html>
-------------- next part --------------
&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,
     assume_isolated='esm',
     esm_bc='bc3'
     esm_w = 0.0,
     nosym = .TRUE.
/
&electrons
   mixing_beta = 0.5,
 
/

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

ATOMIC_POSITIONS angstrom
Al       0.000000000       0.000000000       -7.837864000
Al       1.431644000       2.479680000       -7.837864000
Al       2.863287000       4.959359000       -7.837864000
Al       2.863287000       0.000000000       -7.837864000
Al       4.294931000       2.479680000       -7.837864000
Al       5.726575000       4.959359000       -7.837864000
Al       5.726575000       0.000000000       -7.837864000
******
*********                   
*********
*********
*********
K_POINTS {automatic}
3 3 1  0 0 0