[CP2K:7087] SCF loop can not converge with using hybrid functional

jiabo lejia... at 163.com
Wed Oct 28 00:57:26 CET 2015


Thanks for the reply. I have attached the input and output files below. I 
do not use a pre-converged wavefunction in this calculation.

Bests,
Jiabo



On Tuesday, 27 October 2015 21:35:14 UTC, S Ling wrote:
>
> Hi
>
> Can you upload the full input and output? And did you start from a 
> pre-converged PBE wavefunction?
>
> SL
> On 27 Oct 2015 21:07, "jiabo" <leji... at 163.com <javascript:>> wrote:
>
>> Hi, every cp2k user
>>
>> I am trying to use a hybrid functional (PBE0) to calculate a 
>> metallic/water system, only single point energy needed. However, I find the 
>> the SCF loop can not converge, even after 200 steps. Does anyone know how 
>> to adjust the parameter to make the SCF converge faster? Is that helpful to 
>> set up a bigger CUTOFF_RADIUS value in the input below?
>>
>> Best regards,
>> Jiabo
>>
>>    &XC
>>      &XC_FUNCTIONAL
>>         &PBE
>>           SCALE_X 0.75
>>           SCALE_C 1.0
>>         &END
>>         &PBE_HOLE_T_C_LR
>>           CUTOFF_RADIUS 2.0
>>           SCALE_X 0.25
>>         &END
>>       &END XC_FUNCTIONAL
>>       &HF
>>         &SCREENING
>>           EPS_SCHWARZ 1.0E-7
>>           SCREEN_ON_INITIAL_P FALSE
>>         &END
>>         &MEMORY
>>           MAX_MEMORY 10000
>>           EPS_STORAGE_SCALING 0.1
>>         &END
>>         &PERIODIC
>>           NUMBER_OF_SHELLS  0
>>         &END
>>         &INTERACTION_POTENTIAL
>>           POTENTIAL_TYPE TRUNCATED
>>           CUTOFF_RADIUS 2.0
>>           T_C_G_DATA ./t_c_g.dat
>>         &END
>>         FRACTION 0.25
>>       &END
>>
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151027/5ebbdf1f/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: inp1
Type: application/octet-stream
Size: 3711 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151027/5ebbdf1f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: inp2
Type: application/octet-stream
Size: 1909 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151027/5ebbdf1f/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out.10850
Type: application/octet-stream
Size: 211562 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151027/5ebbdf1f/attachment-0002.obj>


More information about the CP2K-user mailing list