[CP2K-user] calc_mixed_overlap_force

[Matt W]

Yes, you can use ADMM_PURIFICATION_METHOD NONE. That is ADMM1 in the 
original paper, MO_DIAG (or CAUCHY) is ADMM2. They are slightly different 
approximations ... with a good enough ADMM basis they should be very close.

Matt

On Wednesday, May 1, 2019 at 8:41:47 PM UTC+1, Geng Sun wrote:
>
> 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
>>>
>>>
>>>
>>>
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