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 <[email protected]>
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 <[email protected]>:
>
>> 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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&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
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