[CP2K-user] [CP2K:19418] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state

[John Zhang]

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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