[Pw_forum] An error while using plotband.x

Omamuyovwi Akemu omamuyovwiakemu at yahoo.com
Wed Apr 26 19:03:47 CEST 2017


Dear QE users,
I encountered an error while using plotband.x.Below is my input file for the nscf calculation and the output on the terminal while using plotband.x.NB I generated the kpoint from xcrysden. 
&CONTROL
  calculation = "bands",
  pseudo_dir  = '/home/omamu/QE/espresso-5.0.1/pseudo/',
  outdir      = "./tmp",
  Prefix      = 'RbSe'

 /
 &system
    ibrav      =  2,
    celldm(1)  =  14.943953118,
    nat        =  2,
    ntyp       =  2,
    ecutwfc    =  70,
    nspin      =  2,
    nbnd       =  8,
    starting_magnetization(1)=0.5
    starting_magnetization(2)=0.5
    occupations = 'smearing',
    smearing    = 'methfessel-paxton',
    degauss     =  0.05,
 /
 &electrons
    mixing_beta = 0.3,
    diagonalization = 'david'
 /
ATOMIC_SPECIES
 Rb   85.4678   Rb.pbe-mt_fhi.UPF
 Se   78.9600   Se.pbe-van.UPF

ATOMIC_POSITIONS
 Rb    0.00   0.00   0.00
 Se    0.25   0.25   0.25
K_POINTS
26
 0.250     0.500    0.750    1.00
 0.300     0.500    0.700    1.00
 0.350     0.500    0.650    1.00
 0.400     0.500    0.600    1.00
 0.500     0.500    0.550    1.00
 0.500     0.500    0.500    1.00
 0.400     0.400    0.400    1.00
 0.300     0.300    0.300    1.00
 0.200     0.200    0.200    1.00
 0.100     0.100    0.100    1.00
 0.000     0.000    0.000    1.00
 0.100     0.000    0.100    1.00
 0.200     0.000    0.200    1.00
 0.300     0.000    0.300    1.00
 0.400     0.000    0.400    1.00
 0.500     0.000    0.500    1.00
 0.500     0.050    0.550    1.00
 0.500     0.100    0.600    1.00
 0.500     0.150    0.650    1.00
 0.500     0.200    0.700    1.00
 0.500     0.250    0.750    1.00
 0.475     0.275    0.750    1.00
 0.450     0.300    0.750    1.00
 0.425     0.325    0.750    1.00
 0.400     0.350    0.750    1.00
 0.375     0.375    0.750    1.00



plotband.x
Input file > RbSe_ZnS_up
Reading    8 bands at     26 k-points
Range:  -12.3940    5.7450eV  Emin, Emax > -12.3940  5.7450
high-symmetry point:  0.2500 0.5000 0.7500   x coordinate   0.0000
high-symmetry point:  0.4000 0.5000 0.6000   x coordinate   0.2121
high-symmetry point:  0.5000 0.5000 0.5500   x coordinate   0.2121
high-symmetry point:  0.5000 0.5000 0.5000   x coordinate   0.2121
high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   1.0782
high-symmetry point:  0.5000 0.0000 0.5000   x coordinate   1.7853
high-symmetry point:  0.5000 0.2500 0.7500   x coordinate   2.1388
high-symmetry point:  0.3750 0.3750 0.7500   x coordinate   2.3156
output file (xmgr) > RbSe_ZnS_up.xmgr
 lines nrap           1           1
 lines nrap           2           0
 lines nrap           3           0
 lines nrap           4           3
 lines nrap           5           2
 lines nrap           6           1
 lines nrap           7           1
bands in xmgr format written to file RbSe_ZnS_up.xmgr                                                                                                                                                                                                                                                
output file (ps) > RbSe_ZnS_up.ps
Efermi > -1.7714
deltaE, reference E (for tics) 1.0 -1.7714
 n=           2           3
  0.212132037      0.212132037    
  -12.3559999      -12.3570004    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -12.3570004      -12.3570004    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -2.90700006      -2.91700006    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -2.91700006      -2.91899991    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -2.58400011      -2.56500006    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -2.56500006      -2.56299996    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -2.56299996      -2.56299996    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
  -2.56299996      -2.56299996    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   3.10899997       3.01999998    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   3.01999998       3.03399992    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   3.34200001       3.43300009    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   3.43300009       3.41899991    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   4.36700010       4.41099977    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   4.41099977       4.41699982    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   4.44500017       4.41900015    
              NaN              NaN
 n=           2           3
  0.212132037      0.212132037    
   4.41900015       4.41699982    
              NaN              NaN
bands in PostScript format written to file RbSe_ZnS_up.ps                

I sincerely will appreciate any comment to help fix this problem.Thank you.
Jolayemi Omamuyovwi RitaResearch StudentUniversity of BeninNigeria.
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