[Pw_forum] regarding problem in bands structure calculation

jagaran Acharya jagaran_acharya at yahoo.com
Thu Apr 19 07:47:53 CEST 2012


Dear All,
I have the input and output files for calculation of
band structure.
The problem is while running band by pw.x command and further other
calculation,
But, the scf calculation is done successfully.
The error also give a message like this on computer screen.
############################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.spp:233)
# CVS Revision: 1.23
# foundl
# ERROR IN: iotk_close_read (iotk_files.spp:645)
# CVS Revision: 1.20
########################################################################################################################

&control
 calculation = 'bands',
 restart_mode = 'from_scratch',
 outdir= './tmp',
 pseudo_dir= '/home/narayan/Documents/Jagaran/pseudo',
 prefix='ch4_p21_P50_band',
 tstress= .TRUE.,
 tprnfor= .TRUE.,
 wf_collect = .true.,
/
&system
  ibrav = 8,
  celldm(1)= 12.263840883,
  celldm(2) = 0.870281589,
  celldm(3) = 0.545153917,
  nat = 20,
  ntyp = 2,
  ecutwfc= 40.0,
  ecutrho = 520.0,
  smearing='methfessel-paxton',
  degauss=0.02,
  nbnd = 20,
/
&electrons
  diagonalization = 'david',
  mixing_beta = 0.4,
  conv_thr = 1.0e-7,
 mixing_mode = 'local-TF',
/
ATOMIC_SPECIES
H  1.0d0    H.pbe-rrkjus.UPF
C  12.0107  C.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
C       -2.554371943  -4.199340405   4.960395658
C        5.799300165   4.199319625   3.191400598
H        0.461056440   2.092045365   1.326808649
H        3.039177321   1.632544047   0.828387676
H        5.019098732   4.603264031   2.543617201
H        5.458730610   3.265083430   0.102821724
H        2.783838047  -2.091991228   3.095860797
H        0.205732363  -1.632560899   2.597393883
H       -1.774165453  -4.603343474   4.312665777
H       -2.213819232  -3.265082688   1.871809597
C       -5.799259711   7.023352572  -1.422499686
H       -0.461051736   4.916033675   0.442040272
H       -3.039136444   4.456590010   0.940495554
H       -5.019052763   7.427368467  -0.774808659
H       -5.458696766   6.089105143   1.666051280
C        9.044189608  -1.375259842  -3.191421589
H        3.705946906   0.732033020  -1.326826300
H        6.284043568   1.191530305  -0.828399573
H        8.263944006  -1.779191588  -2.543626825
H        8.703608683  -0.441012607  -0.102827879
K_POINTS
41
0.0000000 0.0000000 0.0000000  1.0000000
0.0500000 0.0500000 0.0000000  1.0000000
0.1000000 0.1000000 0.0000000  1.0000000
0.1500000 0.1500000 0.0000000  1.0000000
0.2000000 0.2000000 0.0000000  1.0000000
0.2500000 0.2500000 0.0000000  1.0000000
0.3000000 0.3000000 0.0000000  1.0000000
0.3500000 0.3500000 0.0000000  1.0000000
0.4000000 0.4000000 0.0000000  1.0000000
0.4500000 0.4500000 0.0000000  1.0000000
0.5000000 0.5000000 0.0000000  1.0000000
0.5500000 0.5000000 0.0500000  1.0000000
0.6000000 0.5000000 0.1000000  1.0000000
0.6500000 0.5000000 0.1500000  1.0000000
0.7000000 0.5000000 0.2000000  1.0000000
0.7500000 0.5000000 0.2500000  1.0000000
0.7000000 0.5000000 0.3000000  1.0000000
0.6500000 0.5000000 0.3500000  1.0000000
0.6000000 0.5000000 0.4000000  1.0000000
0.5500000 0.5000000 0.4500000  1.0000000
0.5000000 0.5000000 0.5000000  1.0000000
0.4500000 0.4500000 0.4500000  1.0000000
0.4000000 0.4000000 0.4000000  1.0000000
0.3500000 0.3500000 0.3500000  1.0000000
0.3000000 0.3000000 0.3000000  1.0000000
0.2500000 0.2500000 0.2500000  1.0000000
0.2000000 0.2000000 0.2000000  1.0000000
0.1500000 0.1500000 0.1500000  1.0000000
0.1000000 0.1000000 0.1000000  1.0000000
0.0500000 0.0500000 0.0500000  1.0000000
0.0000000 0.0000000 0.0000000  1.0000000
0.0750000 0.0375000 0.0375000  1.0000000
0.1500000 0.0750000 0.0750000  1.0000000
0.2250000 0.1125000 0.1125000  1.0000000
0.3000000 0.1500000 0.1500000  1.0000000
0.3750000 0.1875000 0.1875000  1.0000000
0.4500000 0.2250000 0.2250000  1.0000000
0.5250000 0.2625000 0.2625000  1.0000000
0.6000000 0.3000000 0.3000000  1.0000000
0.6750000 0.3375000 0.3375000  1.0000000
0.7500000 0.3750000 0.3750000  1.0000000





Please can anyone help me to find solutions.
This is getting me in great trouble,
Sincerely Yours
Jagaran Acharya
Tribhuvan university
Kathmandu Nepal



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