[CP2K-user] calc_mixed_overlap_force

[Geng Sun]

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/b5e8c279/attachment.htm>