[CP2K-user] Kohn Sham Hamiltonian

[Elaheh Akhoundi]

Dear Fabian,

Thank you. now everything is much more clear! 

I will definitely take overlap matrix into account as well. thank you for 
the heads up.

Kind regards,

Elaheh
On Thursday, December 3, 2020 at 3:43:40 PM UTC+1 fa... at gmail.com wrote:

> Dear Elaheh,
>
> Printing these matrices for k-points is only available from version 8.0. 
> Unfortunately previous versions silently ignore the keyword in the case of 
> k-point simulations. 
>
> But be aware that to compute the band structure you will need the overlap 
> matrix as well, not only the Hamiltonian.
>
> Cheers,
> Fabian
>
> On Thursday, 3 December 2020 at 15:01:49 UTC+1 akho... at gmail.com 
> wrote:
>
>> 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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