[Pw_forum] wrong pdos with pbesol

[Максим Арсентьев]

strange with PBE pseudos got absolutely the same

2017-05-22 13:15 GMT+04:00 Максим Арсентьев <ars21031960 at gmail.com>:

> Thank you Carlo,
>
> I now running simple PBE, waiting for results
> Where to get these pseudos?
>
> 2017-05-22 11:59 GMT+04:00 Carlo Nervi <carlo.nervi at unito.it>:
>
>> Dear Maxim,
>> I personally never had great feeling with pbesol with Li and light atoms.
>> I don't know if this could help, but in my cases it gave, after vc-relax, a
>> cell far from the experimental data. I preferred to use pw86pbe with xdm
>> correction and ad-hoc selected parameters (a1 = 1.2153 and a2 = 2.3704).
>> See http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00821 and
>> http://www.sciencedirect.com/science/article/pii/S0360319916305870
>>
>> All the best,
>>
>> Carlo
>>
>>
>>
>> 2017-05-21 21:20 GMT+02:00 Максим Арсентьев <ars21031960 at gmail.com>:
>>
>>> Dear all,
>>>
>>> I want to calculate PDOS of Li2MnSiO4 ang dot this (Mn 3d is not at the
>>> conduction band as in other papers):
>>> I used this input and ultrasoft-PBESol pseudos form here
>>> http://theossrv1.epfl.ch/Main/Pseudopotentials
>>>
>>>
>>>
>>> Many thanks,
>>> Maxim Arsent'ev, Ph.D. (Chemistry)
>>> Laboratory of research of nanostructures
>>> Institute of Silicate Chemistry of RAS
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>>
>> ------------------------------------------------------------
>> Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
>> Fax: +39 0116707855      -      Dipartimento di Chimica, via
>> P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
>>
>>
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>>
>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>



-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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