[Pw_forum] NaN error in plotbandband.x - error in k-path?

[Christoph Wolf(신소재공학과)]

Dear All!

I am trying to calculate the band structure of a (tiny) simple cubic unit cell containing 12 atoms of 5 species. I imported to structure from a CIF file via VESTA.


1)      First I am running an &scf and it seems to converge.

2)      Then I am running &bands and it finishes fine without errors

3)      Then I am running bands.x and generate an output file which seems fine, no NaN there

4)      When I use plotband.x (interactive mode) the created ps file contains NaN and I don’t understand where they come from

The output of the bands looks something like this:

&plot nbnd=  24, nks=     4 /
            0.000000  0.000000  0.000000
-18.411 -12.728 -12.287 -11.961 -10.967  -7.359  -7.181  -5.332  -4.940  -3.029
  -3.013  -2.097  -2.045  -1.873  -0.112  -0.047   0.005   0.136   0.448   0.470
   5.704   7.022   7.067   7.347

But then the ps file contains lots of:

     NaN    0.000      NaN  284.530  riga
     NaN   11.303  dot
     NaN   51.728  dot
     NaN   54.865  dot


My input files are as follows (maybe someone can spot the error). Version is 5.0.2 on ubuntu

Any help is greatly appreciated!

Yours,
Chris


&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/usr/share/espresso/pseudo/',
    outdir='/usr/share/doc/quantum-espresso/examples/MAPbBr3/tmp/'
    prefix='mapbbr3'
/
&system
    ibrav=1, a=5.9200000763, nat=12, ntyp=5, ecutwfc = 24.0, nbnd = 24
/
&electrons
/
ATOMIC_SPECIES
    C 12.01 C.pbe-hgh.UPF
    N 14.01 N.pbe-hgh.UPF
    H 1 H.pbe-hgh.UPF
    Pb 207.19 Pb.pbe-hgh.UPF
    Br 79.9 Br.pbe-hgh.UPF
ATOMIC_POSITIONS
    C    0.896270000   0.999980000   0.988510000
    N    0.142130000   0.999830000   0.032690000
    H    0.866960000   0.999760000   0.805200000
    H    0.822470000   0.152470000   0.064660000
    H    0.822200000   0.847840000   0.065070000
    H    0.221280000   0.142420000   0.965660000
    H    0.221080000   0.856980000   0.965950000
    H    0.180460000   0.999970000   0.205370000
    Pb   0.475340000   0.500000000   0.477920000
    Br   0.428780000   0.499880000   0.972690000
    Br   0.433480000   0.000020000   0.512850000
    Br   0.967550000   0.500170000   0.439210000
K_POINTS (automatic)
10 10 10 0 0 0


&control
    calculation='bands'
    pseudo_dir = '/usr/share/espresso/pseudo/',
    outdir='/usr/share/doc/quantum-espresso/examples/MAPbBr3/tmp/'
    prefix='mapbbr3'
/
&system
    ibrav=1, a=5.9200000763, nat=12, ntyp=5, ecutwfc = 24.0, nbnd = 24
/
&electrons
/
ATOMIC_SPECIES
    C 12.01 C.pbe-hgh.UPF
    N 14.01 N.pbe-hgh.UPF
    H 1 H.pbe-hgh.UPF
    Pb 207.19 Pb.pbe-hgh.UPF
    Br 79.9 Br.pbe-hgh.UPF
ATOMIC_POSITIONS
    C    0.896270000   0.999980000   0.988510000
    N    0.142130000   0.999830000   0.032690000
    H    0.866960000   0.999760000   0.805200000
    H    0.822470000   0.152470000   0.064660000
    H    0.822200000   0.847840000   0.065070000
    H    0.221280000   0.142420000   0.965660000
    H    0.221080000   0.856980000   0.965950000
    H    0.180460000   0.999970000   0.205370000
    Pb   0.475340000   0.500000000   0.477920000
    Br   0.428780000   0.499880000   0.972690000
    Br   0.433480000   0.000020000   0.512850000
    Br   0.967550000   0.500170000   0.439210000
K_POINTS |(crystal)
4
0.0 0.0 0.0 20 !G
0.5 0.5 0.5 20 !R
0.0 0.5 0.0 20 !X
0.5 0.5 0.0 20 !M


&bands
outdir='/usr/share/doc/quantum-espresso/examples/MAPbBr3/tmp/'
prefix='mapbbr3'
filband='bands.dat'
/






-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160301/3632d15a/attachment.html>