[Pw_forum] wannier_ham.x: Wannier orthogonalization failed.

[Wang Riping]

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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