[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

[jiaxu yan]

Hi Dr. Dmitry Korotin

Unfortunately, the same error still occurs using your input file....I used
the 5.0.99 version (also tried 5.0.3 and SVN versions) and the NiO
example runs all well.

One more question: why choose the energy window from -17.5 to -6.45 eV?

The related files are attached.


*Wayne, Yan*
*Division of Physics and Applied Physics*
*School of Physical and Mathematical Sciences*
*Nanyang Technological University, Singapore*
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 &control
    calculation='nscf'
    pseudo_dir = './',
    outdir='./'
    prefix='graphene'
wf_collect=.true.
 /
&SYSTEM
                      ibrav = 4,
                   celldm(1) = 4.608737,
                   celldm(3) = 4.536666,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 60.D0 ,
nbnd=8,
noinv=.true.
nosym=.true.,
 / 
&electrons
 /
ATOMIC_SPECIES
  C  12.01078   C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000   
    C      0.333333333   -0.333333333    0.000000000
K_POINTS automatic
24  24 1 0 0 0
 

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&inputpp
 prefix='graphene'
 outdir='./'
 nwan =2
 plot_bands=.true.
 use_energy_int = .true.
/
WANNIER_AC
Wannier# 1 -17.5 -6.45
atom 1
p 3 1.0
Wannier# 2 -17.5 -6.45
atom 2
p 3 1.0




/

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