[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170426/2e129049/attachment.html>
More information about the users
mailing list