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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