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[Matt W]

>
> Besides, I find that for this periodic system, I cannot use
>   POTENTIAL_TYPE   COULOMB
> in the HF section, which results in very long OT optimization process and 
> never converges due to my test.
> Is it the case that periodic Hartree Fock calculation must use truncated 
> potential?
>
> Yes. Ignore my comment if those were just test settings.

Matt
 

> Thank you for your time.
>
> Regard,
> Yiyang
>
>
> On Tuesday, October 25, 2016 at 12:49:09 PM UTC-7, Matt W wrote:
>>
>> Hi,
>>
>> you need to set the FIRST_SNAPSHOT variable to 1 (or higher). 
>>
>> BTW, your settings for exact exchange in the B3LYP functional are not 
>> good - you truncate the coulomb interaction very hard, but don't include a 
>> long range correction.
>>
>> Matt
>>
>
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