[CP2K-user] [CP2K:20900] Re: CELL_OPT stops running right before SCF cycle

[Margherita]

Hi Michela, 
I have attached the input and the trajectory file. 
I have also attached the output file to show exactly where the calculation 
stops. 
This structure was previously relaxed with GEO_OPT and now I am running 
CELL_OPT to get the correct cell size in Z. 

Thank you and best regards, 
Margherita 

Il giorno giovedì 14 novembre 2024 alle 14:35:17 UTC Michela Benazzi ha 
scritto:

> Hi Margherita, can you please attach your xyz and input files as well?
>
> Thanks!
>
> Michela
>
> On Monday, November 11, 2024 at 5:44:37 AM UTC-5 Margherita wrote:
>
>> Dear CP2K users, 
>> I am trying to run CELL_OPT calculations. 
>> The calculations start running correctly, but after one or a few steps it 
>> stops without any warning or error message. I stops right before the next 
>> SCF cycle. 
>>
>> This is the part of my input:
>>
>> &GLOBAL
>>    PRINT_LEVEL MEDIUM
>>    PROJECT_NAME interface
>>    RUN_TYPE CELL_OPT
>> &END GLOBAL
>>
>> &MOTION
>>   &CONSTRAINT
>>     &FIXED_ATOMS
>>       COMPONENTS_TO_FIX xyz
>>       LIST 256..325
>>     &END FIXED_ATOMS
>>   &END CONSTRAINT
>>
>>   &CELL_OPT
>>     OPTIMIZER BFGS
>>     TYPE DIRECT_CELL_OPT
>>     KEEP_ANGLES   .TRUE. 
>>     KEEP_SYMMETRY .TRUE.          
>>   &END CELL_OPT
>>
>>   &GEO_OPT
>>     TYPE MINIMIZATION
>>     OPTIMIZER BFGS
>>   &END GEO_OPT
>> &END MOTION
>>
>> &FORCE_EVAL
>>   METHOD QS
>>   STRESS_TENSOR ANALYTICAL
>>
>>   &DFT
>>     BASIS_SET_FILE_NAME ./BASIS_SETS
>>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>>     
>>     &MGRID
>>       NGRIDS 4
>>       CUTOFF 300
>>       REL_CUTOFF 60
>>     &END MGRID
>>
>>     &QS
>>       EPS_DEFAULT 1.0E-14
>>     &END QS
>>
>>     &SCF
>>       SCF_GUESS RESTART
>>       EPS_SCF 1.0E-07
>>       MAX_SCF 500
>>       ADDED_MOS 1000
>>       CHOLESKY INVERSE
>>
>>       &SMEAR ON
>>      METHOD FERMI_DIRAC
>>      ELECTRONIC_TEMPERATURE 300
>>       &END SMEAR 
>>
>>       &DIAGONALIZATION
>>      ALGORITHM STANDARD 
>>       &END DIAGONALIZATION 
>>
>>       &MIXING 
>>         METHOD BROYDEN_MIXING
>>         ALPHA 0.1
>>         BETA 0.5
>>         NBROYDEN 8
>>       &END MIXING
>>     &END SCF
>>
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>     &END XC
>>
>>   &END DFT 
>>  .
>>  .
>>  .
>> &END FORCE_EVAL
>>
>> The output file just stops like so:
>>
>>  Number of electrons:                                                     
>>   2980
>>  Number of occupied orbitals:                                             
>>   1535
>>  Number of molecular orbitals:                                           
>>    2490
>>
>>  Number of orbital functions:                                             
>>   6500
>>  Number of independent orbital functions:                                 
>>   6500
>>
>>  Parameters for the always stable predictor-corrector (ASPC) method:
>>
>>   ASPC order: 0
>>
>>   B(1) =   1.000000
>>
>>  Extrapolation method: ASPC
>>
>>
>>  SCF WAVEFUNCTION OPTIMIZATION
>>
>>   Step     Update method      Time    Convergence         Total energy   
>>  Change
>>   
>> ------------------------------------------------------------------------------
>>
>> The system is an interface between two solids and the cell contains 
>> approximately 400 atoms. I am using cp2k-2023.2. Does anyone have any ideas 
>> on why this might be happening and how to resolve the issue? 
>> Thank you in advance, 
>> Margherita 
>>
>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/a75d5da1-d055-4014-8ae4-8517362f714cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241115/ce44a133/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 2354 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241115/ce44a133/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.out
Type: application/octet-stream
Size: 278123 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241115/ce44a133/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: interface-pos-1.xyz
Type: chemical/x-xyz
Size: 27739 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241115/ce44a133/attachment-0001.xyz>