PARCHG with LSORBIT=.TRUE., seems not correct

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PARCHG with LSORBIT=.TRUE., seems not correct

Postby cslin » Fri Mar 29, 2019 2:40 am

Dear all
With the spin-orbit interaction tag LSORBIT = .TRUE., I tried to extract the PARCHG for specific energy state.
I set the LPARD = .TRUE., LSEPB= .TRUE. and LSEPK=.TRUE., and read a pre-converge SOC WAVECAR and CHGCAR.
Looking the result PARCHG.ib.ik, many files is not correct since the electron density is too small.

There are similar posts before, but not solve this problem.
viewtopic.php?f=4&t=16810&p=17032&hilit=LSORBIT#p17032
viewtopic.php?f=4&t=14901&p=14909&hilit=PARCHG#p14909

How can I get PARCHG for specific band in certain k-point? The vasp version is 5.4.



Sincerely,
Cslin
cslin
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