[Pw_forum] Dielectric constant of Monolyer MoS2 in .ph

[dario rocca]

Dear Kanak
You probably used a smearing for metals in your ground state calculation.
You should set up occupations='fixed'
Best,
Dario Rocca

On Sat, Aug 8, 2015 at 11:06 PM, Bahadır salmankurt <bsalmankurt at gmail.com>
wrote:

> Dear Kanak Datta
>
> if the system is considered metalic, it gives a error like  "no elec.
> field with metals". Please do calculation in non-metalic condition.
>
> regards
>
> 2015-08-08 23:48 GMT+03:00 Kanak Datta <kanakeee08 at gmail.com>:
>
>> Dear researchers
>>
>> Is it possible to calculate static dielectric constant of mono/bi layer
>> MoS2 using .ph package in quantum espresso? I have performed self
>> consistent formulation already and have been using the following code for
>> .ph package found in a tutorial:
>> &inputph
>>   tr2_ph=1.0d-14,
>>   prefix='MoS210',
>>   epsil=.true.
>>   outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-
>> mpich2\MoS210\outdir',
>>   !outdir='./'
>>   fildyn='MoS210.dynG',
>>  /
>>  0.0 0.0 0.0
>>
>> The code however would terminate saying " no elec. field with
>> metals".....can anyone please help me with this?
>>
>> Thanks in advance.
>> Sincerely yours
>> Kanak Datta
>> Dept. of EEE, BUET
>>
>>
>>
>>
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>
>
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