How do I get 3D data for oribtal at specific k-point? From the documentation I can see it is
task 63, where do I specify "Orbital number" and "K-point"?
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where #k_1 is the index of the (first) k-point you wish to use and #st_1 is the band index you wish to use (at that k-point). To find the k-point index, look in the KPOINTS.OUT file. To find the band index look in the EIGVAL.OUT or (if you make a band structure calculation with tasks 21) the BAND_SPECIES#_ATOM#.OUT file, where the band character is written
Have fun!
/fredrik
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Dear exciting users,
How do I get 3D data for oribtal at specific k-point? From the documentation I can see it is
task 63, where do I specify "Orbital number" and "K-point"?
Hi ekadants,
add the following to your exciting.in:
kstlist
#k_1 #st_1
#k_2 #st_2
...
where #k_1 is the index of the (first) k-point you wish to use and #st_1 is the band index you wish to use (at that k-point). To find the k-point index, look in the KPOINTS.OUT file. To find the band index look in the EIGVAL.OUT or (if you make a band structure calculation with tasks 21) the BAND_SPECIES#_ATOM#.OUT file, where the band character is written
Have fun!
/fredrik
Thanks fredrik!