problem with COOP calculation

alichahine

Hello i am trying to perform COOP calculation for a system of molecular crystals. I have the .f9 file ready with the following .d3 file :
NEWK
3 3
1 0
COOP
1 200 239 240 1 12 0
END

and the output always gives a DOSS error and says that there is an error in the input deck

alichahine

FERMI ENERGY AND DENSITY MATRIX CALCULATION ON COMPUTED EIGENVECTORS
DENSITY MATRIX AT SCF CYCLE ( 6+1)

INSULATING STATE
TOP OF VALENCE BANDS - BAND 239; K 13; EIG -1.8435544E-01 AU
TOP OF VALENCE BANDS - BAND 239; K 1; EIG -2.0272751E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 240; K 10; EIG -1.3250874E-01 AU
INDIRECT ENERGY BAND GAP: 1.4108 eV
BOTTOM OF VIRTUAL BANDS - BAND 240; K 1; EIG -1.2014672E-01 AU

CORE DENSITY MATRIX CALCULATION

CORE DENSITY MATRIX CALCULATION
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 690.22 TCPU 687.88
ERROR **** DOSS **** FORMAT ERROR IN INPUT DECK
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 690.52 TCPU 688.28
ERROR **** DOSS **** FORMAT ERROR IN INPUT DECK

mriveraa

Hi!

In a COOP calculation you aim to have a description on the interaction between pairs of orbitals or atoms. In order to do that, you need to indicate each pair you are interested to analyze. In your input, in the first line after the COOP keyword, the initial number 1 indicates that you are interested in one pair of orbitals/atoms. You still need to indicate a pair of orbitals or atoms to be considered, writing them in separated lines. Consider this example, taken from the Tutorials webpage:

NEWK
6 6
1 0
COOP
1 200 7 14 1 12 0
-1 1 
-1 2
END

Here, the two lines before the final END keyword indicate which atoms will be considered (atoms, given that the lines start with a negative value, as stated in the manual page 322). COOP will be evaluated considering the first and second atoms of the systems (with indices 1 and 2). From your previous calculations you can recover the indices of the atoms/orbitals you are interested.

Let me know if this information has been useful