Dear Developer
I am now going to use wannier_ham.x
I make wannier function using the same pw.x results for scf and nscf
calculation.
It is for the NiO case shipped as the example in quantum ESPRESSO.
When I use one the input file provided in the ESPRESSO example, it works.
But when I make modification, many Wannier orthogonalization failed.
The error report like this:
Computing k-point 1715
Computing k-point 1716
Wannier orthogonalization failed on k-point1716 with status 1
Computing k-point 1717
Wannier orthogonalization failed on k-point1717 with status 1
Computing k-point 1718
Computing k-point 1719
I attached as bellow the input file for the case without error and with error.
wannier.in1
&inputpp
prefix='NiO'
outdir='/home/riping/tmp/'
nwan = 8
form = amulet
/
WANNIER_AC
Wannier# 1 2 9
atom 1
d 1 1.0
Wannier# 2 2 9
atom 1
d 2 1.0
Wannier# 3 2 9
atom 1
d 3 1.0
Wannier# 4 2 9
atom 1
d 4 1.0
Wannier# 5 2 9
atom 1
d 5 1.0
Wannier# 6 2 9
atom 2
p 1 1.0
Wannier# 7 2 9
atom 2
p 2 1.0
Wannier# 8 2 9
atom 2
p 3 1.0
/
wannier.in2
&inputpp
prefix='NiO'
outdir='outdir'
nwan = 13
form = amulet
/
WANNIER_AC
Wannier# 1 1 13
atom 1
s 1 1.0
Wannier# 2 1 13
atom 1
p 1 1.0
Wannier# 3 1 13
atom 1
p 2 1.0
Wannier# 4 1 13
atom 1
p 3 1.0
Wannier# 5 1 13
atom 1
d 1 1.0
Wannier# 6 1 13
atom 1
d 2 1.0
Wannier# 7 1 13
atom 1
d 3 1.0
Wannier# 8 1 13
atom 1
d 4 1.0
Wannier# 9 1 13
atom 1
d 5 1.0
Wannier# 10 1 13
atom 2
s 1 1.0
Wannier# 11 1 13
atom 2
p 1 1.0
Wannier# 12 1 13
atom 2
p 2 1.0
Wannier# 13 1 13
atom 2
p 3 1.0
/
Thank you very much.
Riping Wang
2016.4.20
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