[CP2K-user] calc_mixed_overlap_force

[Matt W]

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
>
>
>
>
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