wrong order of eigenvalues with GW

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wrong order of eigenvalues with GW

Postby wxiaom86 » Sat Jul 14, 2018 11:41 pm

Hello,

What's the reason for the wrong order of eigenvalues in GW calculations? See for example in the EIGENVAL file:

87 -2.590373 1.000000
88 -1.771691 1.000000
89 -2.332173 1.000000
90 -2.332173 1.000000
91 -2.332173 1.000000
92 -2.388984 1.000000
93 -2.388984 1.000000
94 -1.562871 1.000000
95 4.932852 0.000000
96 5.400439 0.000000
97 5.400439 0.000000
98 5.644009 0.000000
99 5.644009 0.000000
100 5.644009 0.000000
101 4.402456 0.000000
102 5.761689 0.000000
103 5.761689 0.000000


And my INCAR is:

SYSTEM = st
ENCUT = 500 eV
PREC = Accuracy
LREAL = FALSE
GGA = PE

# electron
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1.e-8

ALGO = GW0
NELM = 1
NBANDS = 2400

ENCUTGW = 100
NOMEGA = 200
PRECFOCK = Fast
LWAVE = F


Best,

Xiaoming Wang
wxiaom86
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Re: wrong order of eigenvalues with GW

Postby admin » Wed Jul 18, 2018 2:14 pm

please do a final sub-space diagonalization
LDIAG = .True.
to order the eigenvalues
admin
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Re: wrong order of eigenvalues with GW

Postby wxiaom86 » Thu Jul 19, 2018 7:31 pm

admin wrote:please do a final sub-space diagonalization
LDIAG = .True.
to order the eigenvalues


Do you mean that I need put 'LDIAG = .TRUE.' in my INCAR? I checked the OUTCAR of my GW calculation, LDIAG = .True. is the default setup.

I also tried to read the GW WAVECAR with ALGO = Eigenval or Subrot and LDIAG = True and NELM = 1. This would however give the DFT energies.

Best,
Xiaoming Wang
wxiaom86
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Posts: 16
Joined: Sun Jan 29, 2017 4:10 am


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