[Pw_forum] from setup : error #3 in graphene computation
?nkaya Ugur Yigit
e110658 at metu.edu.tr
Mon Jun 6 21:00:46 CEST 2011
Dear Users,
I have been using version 4.1.2. Recently I have been trying to obtain
a band plot of single layer (infinite) graphene. However, although my
scf computation was successful, band calculation has given the
following output. I also attached my input files for scf and band
calculations. What could be the reason?
Program PWSCF v.4.1.2 starts ...
Today is 6Jun2011 at 18:29: 6
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Atomic positions and unit cell read from directory:
/root/tmp/graphene.save/
Failed to open directory or to read data file! Using input
atomic positions and unit cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from setup : error # 3
problem reading ef from file /root/tmp/graphene.save
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
-------------------
Regards,
Ugur Yigit Inkaya
Ph.D Student
Dept. of Physics,
Middle East Technical University,
Ankara, Turkey
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-------------- next part --------------
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
prefix='graphene',
outdir = '/root/tmp' ,
pseudo_dir = '/home/yigit/pwscf/espresso-4.1.2/pseudo' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.608737,
celldm(3) = 4.536666,
nat = 2,
ntyp = 1,
ecutwfc = 60.D0 ,
/
&ELECTRONS
conv_thr = 1.D-8 ,
mixing_beta = 0.3D0 ,
/
ATOMIC_SPECIES
C 12.00000 C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.000000000 0.000000000 0.000000000 1 1 1
C 0.333333333 -0.333333333 0.000000000 1 1 1
K_POINTS automatic
22 22 1 0 0 0
-------------- next part --------------
&CONTROL
calculation = 'bands' ,
prefix='graphene',
restart_mode='from_scratch',
outdir = '/root/tmp' ,
pseudo_dir = '/home/yigit/pwscf/espresso-4.1.2/pseudo' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.608737,
celldm(3) = 4.536666,
nat = 2,
ntyp = 1,
ecutwfc = 60.D0 ,
nbnd = 12,
/
&ELECTRONS
/
ATOMIC_SPECIES
C 12.00000 C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.000000000 0.000000000 0.000000000 1 1 1
C 0.333333333 -0.333333333 0.000000000 1 1 1
K_POINTS crystal
101
0.000000000 0.000000000 0.000000000 0.100000000
0.010000000 0.010000000 0.000000000 0.100000000
0.020000000 0.020000000 0.000000000 0.100000000
0.030000000 0.030000000 0.000000000 0.100000000
0.040000000 0.040000000 0.000000000 0.100000000
0.050000000 0.050000000 0.000000000 0.100000000
0.060000000 0.060000000 0.000000000 0.100000000
0.070000000 0.070000000 0.000000000 0.100000000
0.080000000 0.080000000 0.000000000 0.100000000
0.090000000 0.090000000 0.000000000 0.100000000
0.100000000 0.100000000 0.000000000 0.100000000
0.110000000 0.110000000 0.000000000 0.100000000
0.120000000 0.120000000 0.000000000 0.100000000
0.130000000 0.130000000 0.000000000 0.100000000
0.140000000 0.140000000 0.000000000 0.100000000
0.150000000 0.150000000 0.000000000 0.100000000
0.160000000 0.160000000 0.000000000 0.100000000
0.170000000 0.170000000 0.000000000 0.100000000
0.180000000 0.180000000 0.000000000 0.100000000
0.190000000 0.190000000 0.000000000 0.100000000
0.200000000 0.200000000 0.000000000 0.100000000
0.210000000 0.210000000 0.000000000 0.100000000
0.220000000 0.220000000 0.000000000 0.100000000
0.230000000 0.230000000 0.000000000 0.100000000
0.240000000 0.240000000 0.000000000 0.100000000
0.250000000 0.250000000 0.000000000 0.100000000
0.260000000 0.260000000 0.000000000 0.100000000
0.270000000 0.270000000 0.000000000 0.100000000
0.280000000 0.280000000 0.000000000 0.100000000
0.290000000 0.290000000 0.000000000 0.100000000
0.300000000 0.300000000 0.000000000 0.100000000
0.310000000 0.310000000 0.000000000 0.100000000
0.320000000 0.320000000 0.000000000 0.100000000
0.330000000 0.330000000 0.000000000 0.100000000
0.340000000 0.340000000 0.000000000 0.100000000
0.350000000 0.350000000 0.000000000 0.100000000
0.360000000 0.360000000 0.000000000 0.100000000
0.370000000 0.370000000 0.000000000 0.100000000
0.380000000 0.380000000 0.000000000 0.100000000
0.390000000 0.390000000 0.000000000 0.100000000
0.400000000 0.400000000 0.000000000 0.100000000
0.410000000 0.410000000 0.000000000 0.100000000
0.420000000 0.420000000 0.000000000 0.100000000
0.430000000 0.430000000 0.000000000 0.100000000
0.440000000 0.440000000 0.000000000 0.100000000
0.450000000 0.450000000 0.000000000 0.100000000
0.460000000 0.460000000 0.000000000 0.100000000
0.470000000 0.470000000 0.000000000 0.100000000
0.480000000 0.480000000 0.000000000 0.100000000
0.490000000 0.490000000 0.000000000 0.100000000
0.500000000 0.500000000 0.000000000 0.100000000
0.500000000 0.500000000 0.000000000 0.100000000
0.490000000 0.000000000 0.000000000 0.100000000
0.480000000 0.000000000 0.000000000 0.100000000
0.470000000 0.000000000 0.000000000 0.100000000
0.460000000 0.000000000 0.000000000 0.100000000
0.450000000 0.000000000 0.000000000 0.100000000
0.440000000 0.000000000 0.000000000 0.100000000
0.430000000 0.000000000 0.000000000 0.100000000
0.420000000 0.000000000 0.000000000 0.100000000
0.410000000 0.000000000 0.000000000 0.100000000
0.400000000 0.000000000 0.000000000 0.100000000
0.390000000 0.000000000 0.000000000 0.100000000
0.380000000 0.000000000 0.000000000 0.100000000
0.370000000 0.000000000 0.000000000 0.100000000
0.360000000 0.000000000 0.000000000 0.100000000
0.350000000 0.000000000 0.000000000 0.100000000
0.340000000 0.000000000 0.000000000 0.100000000
0.330000000 0.000000000 0.000000000 0.100000000
0.320000000 0.000000000 0.000000000 0.100000000
0.310000000 0.000000000 0.000000000 0.100000000
0.300000000 0.000000000 0.000000000 0.100000000
0.290000000 0.000000000 0.000000000 0.100000000
0.280000000 0.000000000 0.000000000 0.100000000
0.270000000 0.000000000 0.000000000 0.100000000
0.260000000 0.000000000 0.000000000 0.100000000
0.250000000 0.000000000 0.000000000 0.100000000
0.240000000 0.000000000 0.000000000 0.100000000
0.230000000 0.000000000 0.000000000 0.100000000
0.220000000 0.000000000 0.000000000 0.100000000
0.210000000 0.000000000 0.000000000 0.100000000
0.200000000 0.000000000 0.000000000 0.100000000
0.190000000 0.000000000 0.000000000 0.100000000
0.180000000 0.000000000 0.000000000 0.100000000
0.170000000 0.000000000 0.000000000 0.100000000
0.160000000 0.000000000 0.000000000 0.100000000
0.150000000 0.000000000 0.000000000 0.100000000
0.140000000 0.000000000 0.000000000 0.100000000
0.130000000 0.000000000 0.000000000 0.100000000
0.120000000 0.000000000 0.000000000 0.100000000
0.110000000 0.000000000 0.000000000 0.100000000
0.100000000 0.000000000 0.000000000 0.100000000
0.090000000 0.000000000 0.000000000 0.100000000
0.080000000 0.000000000 0.000000000 0.100000000
0.070000000 0.000000000 0.000000000 0.100000000
0.060000000 0.000000000 0.000000000 0.100000000
0.050000000 0.000000000 0.000000000 0.100000000
0.040000000 0.000000000 0.000000000 0.100000000
0.030000000 0.000000000 0.000000000 0.100000000
0.020000000 0.000000000 0.000000000 0.100000000
0.010000000 0.000000000 0.000000000 0.100000000
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