Hybrid functional calculation results show large difference with VASP

[Xiaoming Wang]

Hi Marcella,

What do you mean by the 'smaller version'? If you are meaning a smaller 
basis set for ABS, I did the test. To my surprise, the results don't change 
much when I go to the smallest ABS, say cFIT3 for Cl, cFIT9 for Ag and In, 
cFIT7 for Cs. Is this behavior reasonable? 

Without ADMM, it seems that the computation would take extremely long time 
with the same cpu cores. With ADMM, I can finish the calculation within 
couple of minutes. However, without ADMM, it has taken me almost one hour 
and the first OT step hasn't even appear in the output. Does this sounds 
reasonable as well?

Best,
Xiaoming 


On Tuesday, September 19, 2017 at 4:58:43 AM UTC-4, Marcella Iannuzzi wrote:
>
> Hi, 
>
> Can you test your system without ADMM? (maybe a smaller version of it)
> You should compare the electronic properties obtained with and without 
> ADMM to verify whether the problems is there or somewhere else.
> Regards
> Marcella
>
>
> On Tuesday, September 19, 2017 at 8:23:59 AM UTC+2, Xiaoming Wang wrote:
>>
>> Hi,
>>
>> I checked the convergence of the primary basis size. To be specific, I 
>> compared the DZVP and TZVP basis sets. The difference of the PBE band gap 
>> is within 0.01 eV.  The PBE0 band gap without coulomb trunction also shows 
>> small difference, say ~0.01 eV. The band gap variation by coulomb 
>> truncation as in PBE0-TC-LRC scheme is larger, say 0.05 eV, but still not 
>> too much.  
>>
>> Any other advice?
>>
>> Best,
>> Xiaoming
>>
>>
>>
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