[Wannier] Batio3.nscf file may be wrong in running ./pw2wannier90.x process
r95222066 at ntu.edu.tw
r95222066 at ntu.edu.tw
Thu Jul 19 14:48:18 CEST 2007
hi, I'm doing Batio3 as an example.I wanna run the process
./pw2wannier90.x to automatically generate amn,mmn,and eig film. I use
./utilities/kmesh 4 4 4
to generate my kpoints in Batio3.nscf ,but something goes wrong.
here is my error message as follow.
------------------------------------------------------------------------
Reading nscf_save data
nbndx = 40 nbnd = 40 natomwfc = 35 npwx = 1189
nelec = 40.00 nkb = 60 ngl = 143
Check: negative/imaginary core charge= -0.000003 0.000000
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!
k-point 2 is wrong
0.000000000000000E+000 0.250000000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.250000000000000
----------------------------------------------------------------------------
Thanks and best regards,
Bing-hong Chen
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