[CP2K:9858] printing eigenvectors and overlap for each MD step

[Sharma SRK Chaitanya Yamijala]

Hi again,

Is it possible to print these files in binary format? Also, is there a way
to separately print eigenvectors and eigenvalues (I mean in separate
files)? If not, may I know which routines need to be modified for this
functionality?

Thanks for the help,
Sharma.





--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
http://www.bmwong-group.com/group-members/


On Wed, Jan 10, 2018 at 4:57 PM, Sharma SRK Chaitanya Yamijala <
sharma... at gmail.com> wrote:

> Thank you, Juerg.
>
> On Tuesday, January 9, 2018 at 4:45:46 AM UTC-8, jgh wrote:
>>
>> 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
>> <+41%2044%20635%2044%2091>
>> Institut für Chemie C                FAX   : ++41 44 635 6838
>> <+41%2044%20635%2068%2038>
>> Universität Zürich                   E-mail: hut... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> <https://maps.google.com/?q=Winterthurerstrasse+190%0D+CH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g>
>> ---------------------------------------------------------------
>>
>> -----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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