[CP2K-user] [CP2K:19423] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state

[John Zhang]

Dear Prof. Lannuzzi

The previous quintet calculation did not have the "ADDED_MOS". Using ATOMIC 
guess, I have MO_CUBES in the PRINT section of DFT, but got the same error. 
Please see attached outputs (I did not include the generated cube files). I 
am using 2023.2. Maybe my compilation have some issues? or should I try 
other version of cp2k? Thanks!

Best wishes

Peng


On Tuesday, October 24, 2023 at 11:45:52 AM UTC-4 Marcella Iannuzzi wrote:

>
> Dear John, 
>
> The restart does not work if the previous calculation had ADDED_MOS, but 
> the ATOMIC guess should work. 
> You have to keep the MO_CUBES in the PRINT section of DFT
> It works for me. 
>
> Regards
> Marcella
>
>
>
> On Tuesday, October 24, 2023 at 4:51:09 PM UTC+2 John Zhang wrote:
>
>> Dear Dr Lannuzzi
>>
>> Thank your for your response!
>>
>> Following you suggestions, I performed a few test calculations (without 
>> the ADDED_MOS)
>>
>> 1. Starting from the ATOMIC guess with singlet spin multiplicity. The 
>> calculation stopped at the beginning of "Performing wfn mixing" and the 
>> error message looks like (I pasted only a few lines) 
>> "PBLAS ERROR 'Array subscript out of bounds: JX = 7, DESCX[N_] = 4'
>> from {0,7}, pnum=7, Contxt=0, in routine 'PDCOPY'.
>> PBLAS ERROR 'Parameter number 4 had an illegal value'
>> from {0,7}, pnum=7, Contxt=0, in routine 'PDCOPY'.
>> {0,7}, pnum=7, Contxt=0, killed other procs, exiting with error #-4.
>> "
>>
>> 2. if the calculation started using the quintet wave function, it 
>> immediately stopped and the error message is "Number of occupied MOs on 
>> restart unit larger than allocated MOs"
>>
>> I also checked the examples in the tests, but I cannot figure out what 
>> the problem is. Any insight? Thank you again!
>>
>> Best wishes
>>
>> John
>> On Tuesday, October 24, 2023 at 7:10:30 AM UTC-4 Marcella Iannuzzi wrote:
>>
>>> Dear John
>>>
>>> I think that your input might work if you remove the key ADDED_MOS from 
>>> SCF.
>>> Anyway, the input structure for wfn_mix has slightly changed in most 
>>> recent version of the code. 
>>>
>>> Regards
>>> Marcella
>>>
>>>
>>> On Saturday, October 21, 2023 at 7:52:11 PM UTC+2 John Zhang wrote:
>>>
>>>> Hi
>>>>
>>>> I want to obtain an open-shell singlet state wave function for a C2 
>>>> molecule using the WFN_MIX function. I first performed a quintet state 
>>>> calculation (converged smoothly) and tried to use this quintet state wave 
>>>> function as the initial guess in the following open-shell singlet state 
>>>> calculation. In the WFN_MIX section, I tried to flip the spin of the 
>>>> original HOMO and HOMO-1 orbitals (Also see the attached input)
>>>>
>>>>     &WFN_MIX
>>>>
>>>>       &UPDATE
>>>>
>>>>         RESULT_MO_INDEX    -1
>>>>
>>>>         RESULT_SPIN_INDEX  BETA
>>>>
>>>>         RESULT_SCALE       0.00000
>>>>
>>>>
>>>>         ORIG_MO_INDEX      2
>>>>
>>>>         ORIG_SPIN_INDEX    ALPHA
>>>>
>>>>         ORIG_SCALE         1.0000
>>>>
>>>>
>>>>         ORIG_IS_VIRTUAL    .FALSE.
>>>>
>>>>       &END UPDATE
>>>>
>>>>
>>>>       &UPDATE
>>>>
>>>>         RESULT_MO_INDEX    -2
>>>>
>>>>         RESULT_SPIN_INDEX  BETA
>>>>
>>>>         RESULT_SCALE       0.00000
>>>>
>>>>
>>>>         ORIG_MO_INDEX      1
>>>>
>>>>         ORIG_SPIN_INDEX    ALPHA
>>>>
>>>>         ORIG_SCALE         1.0000
>>>>
>>>>
>>>>         ORIG_IS_VIRTUAL    .FALSE.
>>>>
>>>>       &END UPDATE
>>>>
>>>>     &END WFN_MIX
>>>>
>>>>
>>>> but the calculation failed with an error message "If ORIG_IS_VIRTUAL is 
>>>> set, the array unoccupied_orbs must be associated!"
>>>>
>>>> I think my usage of WFN_MIX is not correct. Could someone please help 
>>>> on this issue? Thanks!
>>>>
>>>>
>>>> Best 
>>>>
>>>>
>>>> John
>>>>
>>>>
>>>>

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