[CP2K:9852] printing eigenvectors and overlap for each MD step

[hut... at chem.uzh.ch]

Hi

this is a possible way to do it. See the options for fine tuning
the output in DFT/PRINT/...

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 20
      ADDED_MOS 30 30
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
       &MO
         FILENAME mo
         &EACH
           MD     1
           QS_SCF 0
         &END
         ADD_LAST NUMERIC
         EIGENVALUES
         EIGENVECTORS
         OCCUPATION_NUMBERS
       &END
       &AO_MATRICES
         FILENAME overlap
         &EACH
           MD     1
           QS_SCF 0
         &END
         OVERLAP
       &END
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    N 0.0 0.0 0.0
    N 0.0 0.0 1.3
    &END COORD
    &KIND N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q5
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT N2
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TIMESTEP 0.5
    TEMPERATURE 300.0
  &END MD
&END MOTION


--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Sharma SRK Chaitanya Yamijala 
Sent by: cp... at googlegroups.com
Date: 01/09/2018 01:54AM
Subject: [CP2K:9852] printing eigenvectors and overlap for each MD step

Dear CP2K developers,

We would like to implement on-the-fly surface hopping (within the classical path approximation) in the CP2K package. We already have a version of our SH code which can read the eigenvectors, eigenvalues, and overlap matrices and perform the dynamics (we have tested this code using the outputs of DFTB+ package). So, we would like to know which part of the CP2K code we need to modify to print the eigenvectors, eigenvalues, and overlap at the end of each MD time-step while performing a BOMD calculation. We are aware that the information will be huge but we would like to start with small systems and test our code. Then, would like to go to the on-the-fly implementation.

Your help is much appreciated.

Thanks and regards,
Sharma.
--------------------------------------------------------------------
SRK Chaitanya Sharma, Yamijala.
http://www.bmwong-group.com/group-members/

   
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