WANNIER_CUBES clarification

Luca lcb... at gmail.com
Wed Feb 7 21:44:11 UTC 2018


Dear all
I do not understand the numeration of the output file of the  
WANNIER_CUBES. 
During the printing of  MOs and  of the WANNIER_CUBES 
files by using this input

&DFT
  ......
   &PRINT 
       &MO_CUBES
  &EACH
    GEO_OPT 1
    QS_SCF  1
  &END
          NHOMO 3
          NLUMO 3
  WRITE_CUBE .T.
        &END MO_CUBES
     &END PRINT

   &LOCALIZE 
      METHOD  CRAZY
      STATES   ALL
      LIST 16,17,18                            # 0-HOMO,  -1-HOMO,  -2-HOMO
      LIST_UNOCCUPIED 19,20,21  # 0-LUMO,  +1-LUMO,  +2-LUMO
       &PRINT 
          &WANNIER_CUBES
         FILENAME test_wnf
          &END 
       &END PRINT
     &END LOCALIZE     
  &END DFT

I obtain several files:
For WANNIER_CUBES
GRH-test_wnf-locHOMO_w1_s1-1_0.cube
GRH-test_wnf-locHOMO_w2_s1-1_0.cube
GRH-test_wnf-locHOMO_w3_s1-1_0.cube
GRH-test_wnf-locLUMO_w1_s1-1_0.cube
GRH-test_wnf-locLUMO_w2_s1-1_0.cube
GRH-test_wnf-locLUMO_w3_s1-1_0.cube 

For the MOs
GRH-WFN_00016_1-1_0.cube 
GRH-WFN_00017_1-1_0.cube 
GRH-WFN_00018_1-1_0.cube
GRH-WFN_00019_1-1_0.cube
GRH-WFN_00020_1-1_0.cube
GRH-WFN_00021_1-1_0.cube

I believe that GRH-WFN_00016_1-1_0.cube  corresponds to 
GRH-test_wnf-locHOMO_w1_s1-1_0.cube and so on, 
but I am not sure and actually I did not find a way to prove that.

L  



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