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

[Sharma SRK Chaitanya Yamijala]

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 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Sharma SRK Chaitanya Yamijala 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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