[CP2K-user] calc_mixed_overlap_force

[Geng Sun]

Dear Matt,

Thanks for your suggestion.

But it seems that MO_DIAG method requires the OT method.

What if my system does not have a band gap.
Can I use  ADMM_PURIFICATION_METHOD NONE?  what is side effect.

Thanks

Geng



在 2019年5月1日星期三 UTC-7下午12:22:51，Matt W写道：
>
> Hi,
>
> I don't think you can calculate forces using 
>
>  ADMM_PURIFICATION_METHOD CAUCHY
>
> you need to use the default ( MO_DIAG ).
>
> Matt
>
> On Wednesday, May 1, 2019 at 8:08:29 PM UTC+1, Geng Sun wrote:
>>
>> Dear CP2K users,
>>
>> I am using ADMM method to do HSE06 calculation with CP2K. I would like to 
>> use calculate both the energie and forces for a single Pd-H molecule
>> The calculation converged, but it stops at the cp2k_admm module. Below is 
>> the error information and my input file. 
>>
>> so what is the cause triggered this error?
>>
>> Thank you very much
>>
>> Geng
>>
>>   *** SCF run converged in    37 steps ***
>>
>>
>>   Electronic density on regular grids:        -18.9999987682        
>> 0.0000012318
>>   Core density on regular grids:               18.9999999999       -
>> 0.0000000001
>>   Total charge density on r-space grids:        0.0000012317
>>   Total charge density g-space grids:           0.0000012317
>>
>>   Overlap energy of the core charge distribution:               
>> 0.00000000114801
>>   Self energy of the core charge distribution:               -
>> 224.33416306798290
>>   Core Hamiltonian energy:                                     
>> 53.58027190661540
>>   Hartree energy:                                              
>> 55.98468618172524
>>   Exchange-correlation energy:                                 -
>> 2.18478641974035
>>   Hartree-Fock Exchange energy:                               -
>> 10.68515691371815
>>   Electronic entropic energy:                                  -
>> 0.00446074182395
>>   Fermi energy:                                                -
>> 0.16943567935962
>>
>>   Total energy:                                              -
>> 127.64360905331878
>>
>>  
>> *******************************************************************************
>>  *   ___                                                                 
>>       *
>>  *  /   \                                                               
>>        *
>>  * [ABORT]                                                               
>>       *
>>  *  \___/                                                               
>>        *
>>  *    |                                                                 
>>        *
>>  *  O/|                                                                 
>>        *
>>  * /| |                                                                 
>>        *
>>  * / \                                                     admm_methods.F
>> :1752 *
>>  
>> *******************************************************************************
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>             3 calc_mixed_overlap_force
>>             2 qs_forces
>>             1 CP2K
>>
>>
>>
>> &FORCE_EVAL
>>    &DFT
>>       BASIS_SET_FILE_NAME BASIS_MOLOPT
>>       BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
>>       BASIS_SET_FILE_NAME BASIS_ADMM
>>       BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
>>       POTENTIAL_FILE_NAME GTH_POTENTIALS
>>       &MGRID
>>          CUTOFF 400
>>          COMMENSURATE
>>       &END MGRID
>>       &QS
>>          EXTRAPOLATION PS
>>          EXTRAPOLATION_ORDER 3
>>          EPS_DEFAULT  1.0E-11
>>          MAP_CONSISTENT .True.
>>       &END QS
>>       &AUXILIARY_DENSITY_MATRIX_METHOD
>>          METHOD   BASIS_PROJECTION
>>          ADMM_PURIFICATION_METHOD CAUCHY
>>       &END AUXILIARY_DENSITY_MATRIX_METHOD
>>       &SCF
>>          ADDED_MOS 100
>>          EPS_SCF 1.0E-6
>>          MAX_SCF 100
>>          SCF_GUESS RESTART
>>          &DIAGONALIZATION
>>             ALGORITHM STANDARD
>>          &END DIAGONALIZATION
>>          &SMEAR
>>             ELECTRONIC_TEMPERATURE [K] 1000
>>             METHOD  FERMI_DIRAC
>>          &END SMEAR
>>          &MIXING
>>             METHOD BROYDEN_MIXING
>>             ALPHA   0.4
>>             BETA    3.0
>>             NBROYDEN  8
>>          &END MIXING
>>       &END SCF
>>       &XC
>>          &XC_FUNCTIONAL
>>             &PBE
>>                SCALE_X 0.0
>>                SCALE_C 1.0
>>             &END PBE
>>             &XWPBE
>>                SCALE_X -0.25
>>                SCALE_X0 1.0
>>                OMEGA 0.11
>>             &END XWPBE
>>          &END XC_FUNCTIONAL
>>          &HF
>>             FRACTION 0.25
>>             &SCREENING
>>                EPS_SCHWARZ 1.0E-6
>>                SCREEN_ON_INITIAL_P FALSE
>>             &END SCREENING
>>             &INTERACTION_POTENTIAL
>>                POTENTIAL_TYPE SHORTRANGE
>>                OMEGA 0.11
>>             &END INTERACTION_POTENTIAL
>>             &MEMORY
>>                MAX_MEMORY  2400
>>                EPS_STORAGE_SCALING 0.1
>>             &END MEMORY
>>          &END HF
>>       &END XC
>>    &END DFT
>>    &SUBSYS
>>       &KIND H
>>          BASIS_SET TZVP-MOLOPT-GTH
>>          BASIS_SET AUX_FIT aug-cpFIT3
>>          POTENTIAL GTH-PBE-q1
>>       &END KIND
>>       &KIND Pd
>>          BASIS_SET TZV2P-MOLOPT-SR-GTH
>>          BASIS_SET AUX_FIT FIT11
>>          POTENTIAL GTH-PBE-q18
>>       &END KIND
>>       &COORD
>>          Pd 1.381243083372045888e+01 1.385051537423984946e+01 
>> 1.655929555123768893e+01
>>          H 1.347443257719537968e+01 1.289728671883639244e+01 
>> 1.771855589167444478e+01
>>       &END COORD
>>       &CELL
>>          PERIODIC XYZ
>>          A 2.766938062523946584e+01 0.000000000000000000e+00 
>> 0.000000000000000000e+00
>>          B 0.000000000000000000e+00 2.764298398431187209e+01 
>> 0.000000000000000000e+00
>>          C 0.000000000000000000e+00 0.000000000000000000e+00 
>> 2.456731826309119526e+01
>>       &END CELL
>>    &END SUBSYS
>>    &PRINT
>>       &FORCES ON
>>          LOG_PRINT_KEY True
>>       &END FORCES
>>    &END PRINT
>> &END FORCE_EVAL
>> &GLOBAL
>>    PROJECT cp2k
>>    PRINT_LEVEL LOW
>> &END GLOBAL
>>
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190501/7b44f22b/attachment.htm>