[CP2K-user] Kohn Sham Hamiltonian

[Elaheh Akhoundi]

Dear Fabian,

thank you for your explanation. I tried to get KS matrix using the method 
you suggested as well, but I wasn't able to do that. I used the following 
input, but KS matrix files don't get printed. Is there any obvious mishabs 
in the file? 

I am using cp2k 7.1 and cp2k.popt.

&GLOBAL

   PROJECT WS2

   RUN_TYPE ENERGY

   PRINT_LEVEL HIGH

&END GLOBAL

 

&FORCE_EVAL

   METHOD Quickstep

   &DFT

      BASIS_SET_FILE_NAME  BASIS_MOLOPT

      POTENTIAL_FILE_NAME  POTENTIAL

 

      &POISSON

         PERIODIC XYZ

      &END POISSON

      &QS

         EXTRAPOLATION USE_GUESS ! required for K-Point sampling

      &END QS

      &SCF

         SCF_GUESS ATOMIC

         EPS_SCF 1.0E-6

         MAX_SCF 10

 

         ADDED_MOS 2

         &DIAGONALIZATION

            ALGORITHM STANDARD

            EPS_ADAPT 0.01

         &END DIAGONALIZATION

         &SMEAR  ON

            METHOD FERMI_DIRAC

            ELECTRONIC_TEMPERATURE [K] 300

         &END SMEAR

 

         &MIXING

            METHOD BROYDEN_MIXING

            ALPHA 0.2

            BETA 1.5

            NBROYDEN 8

         &END MIXING

 

      &END SCF

      &XC

         &XC_FUNCTIONAL PBE

         &END XC_FUNCTIONAL

      &END XC

      &KPOINTS

         SCHEME MONKHORST-PACK 6 6 1

         SYMMETRY OFF

         WAVEFUNCTIONS REAL

         FULL_GRID .TRUE.

         PARALLEL_GROUP_SIZE  0

             VERBOSE .TRUE.

      &END KPOINTS

      &PRINT

         &BAND_STRUCTURE

            ADDED_MOS 2

            FILE_NAME WS2.bs

            &KPOINT_SET

               UNITS B_VECTOR

               SPECIAL_POINT 0 0 0   #GAMA

               SPECIAL_POINT 0.5 0 0   #M

               NPOINTS 20

            &END

         &END BAND_STRUCTURE

             &KS_CSR_WRITE HIGH

                FILENAME ./KS.dat

             &END KS_CSR_WRITE

      &END PRINT

   &END DFT

 

   &SUBSYS

      &CELL

         A [angstrom] 2.727930196922421  -1.574726113675518                   
0

         B [angstrom] 2.727923196921916   1.574726113675518                   
0

         C [angstrom] 0                   0                                  
15

         PERIODIC XY

         MULTIPLE_UNIT_CELL 1 1 1

      &END CELL

      &TOPOLOGY

         MULTIPLE_UNIT_CELL 1 1 1

      &END TOPOLOGY

      &COORD

             S  1.818565911277700                  0   0 

             W                 0                   0   1.5693444632870293 

             S 1.818565911277700                   0   3.138691180574223 

      &END

      &KIND W

         ELEMENT W

         BASIS_SET SZV-MOLOPT-SR-GTH

         POTENTIAL GTH-PBE

      &END KIND

      &KIND S

         ELEMENT S

         BASIS_SET SZV-MOLOPT-SR-GTH

         POTENTIAL GTH-PBE

      &END KIND

   &END SUBSYS

 

&END FORCE_EVAL

Many thanks,

Elaheh

 
On Thursday, December 3, 2020 at 1:57:18 PM UTC+1 fa... at gmail.com wrote:

> Dear Elaheh,
>
> I don't know how to print the indices easily. But you can use 
> DFT%PRINT%KS_CSR_WRITE and DFT%PRINT%S_CSR_WRITE to write the Hamiltonain 
> and overlap matrices to the disk. If you use k-points a file for each 
> k-point is created in the ordering given in the output file.
>
> Cheers,
> Fabian
>
> On Wednesday, 2 December 2020 at 12:07:10 UTC+1 akho... at gmail.com 
> wrote:
>
>> Hello,
>> I have extracted the Kohn Sham Hamiltonian using   &AO_MATRICES HIGH 
>> ----> KOHN_SHAM_MATRIX .TRUE. , in order to plot the band structure myself 
>> using the Hamiltonian matrix. However, the format of the output is not 
>> clear to me. I believe each block of Hamiltonian corresponds to the 
>> interaction of the primary cell with a specific neigboring cell. but it is 
>> not specified in the output file which block is related to which 
>> neighboring cell, i.e. what are the cell indices corresponding to each 
>> block. Is there any way that I can access the cell indices related to each 
>> Hamiltonian block?
>> I would greatly appreciate your help.
>> kind regards,
>> Elaheh Akhoundi
>>
>
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