Dear Peng
But why have you set ORIG_IS_VIRTUAL as FALSE and given negative indexes to
the MOs?
Regards
Marcella
On Tuesday, October 24, 2023 at 6:37:10 PM UTC+2 John Zhang wrote:
> 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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