[Wannier] pw2wannier90.x: something wrong
Pedro Augusto F. P. Moreira
pmoreira at ifi.unicamp.br
Wed Jun 13 15:50:32 CEST 2012
Dear all,
I have performed the examples in wannier90 code, and the steps as
folllows:
(1) compile the pw.x pw2wannier90.x and wannier90.x executables (the
latter is done by typing "make w90" in the root directory of the
Quantum-Espresso distribution)
(2) run pw.x for the scf calculation: ~> ../../../bin/pw.x <
seedname.scf > seedname.scf.out
(3) run pw.x for the nscf calculation: ~> ../../../bin/pw.x <
seedname.nscf > seedname.nscf.out
(4) run wannier90.x to generate the seedname.nnkp file: ~>
../../../bin/wannier90.x -pp seedname
(5) run pw2wannier90.x ~> ../../../bin/pw2wannier90.x < seedname.pw2wan
> seedname.pw2wan.out
This step has something wrong as one can note on the output copied
below. However, I cannot understand what is wrong. Can anyone give me a
suggestion about what is wrong and what I should correct?
Thanks in advance,
Pedro Moreira
IFGW/Unicamp, Brazil
##########################################################
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 74529 29817 7817 21387695 5412705 727383
negative rho (up, down): 0.311E-02 0.000E+00
Spin CASE ( default = unpolarized )
Wannier mode is: standalone
-----------------
*** Reading nnkp
-----------------
Checking info from wannier.nnkp file
- Real lattice is ok
- Reciprocal lattice is ok
Something wrong!
numk= 1 iknum= 112
##########################################################
--
Pedro Moreira
IFGW - Unicamp - Brazil
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