[Pw_forum] Error in routine divide_class (1): Wrong classes for T_h when using "verbosity='high' "

Blanca Romero, Ariadna a.blanca-romero at imperial.ac.uk
Fri Apr 11 13:13:09 CEST 2014


Dear all,

I want to calculate the band structure of a cubic system. The relaxation and the PDOS are computed as long as I don't have the flag  "verbosity='high',
otherwise I get this error from the beginning. When I try to get the band structure it automatically generates (as usual) all the symmetry operations, and when it's in the way to get
the point group it crashes (as when I was having the flag "verbosity='high').

Here I will share my input files of the scf (my relaxed structure) and the band structure. At the end I will append the out put error.

The only previous post in the forum I fond regarding a similar problem ( in which a phonon calculation wants to be performed ) is in this link:
http://qe-forge.org/pipermail/pw_forum/2013-January/100817.html

Here the problem arouse when the cubic lattice vectors were differently set in the diagonal. In this case I'm using ibrav=1, so this shouldn't be my problem.

Thanks in advance for your time and advice.

Kind Regards,

Dr. Ariadna Blanca Romero
Research Associate
Department of Chemistry
Imperial College London


1) input SCF

  &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/home/ariadna/Documents/QE_PSEUDO',
    outdir='./results_FeS2_rrkj_van_fm_scf/'
    prefix='FeS2_rrkj_van',
    tprnfor = .true.
    tstress=.true.
    nstep=50000
    etot_conv_thr=1.0D-4
    forc_conv_thr=1.0D-3

 /
 &system
    ibrav=1,
    celldm(1)=10.0241193098,
    nat=12 , ntyp= 2, ecutwfc = 50, ecutrho = 800,
    occupations='smearing', smearing='mp', degauss=0.01,
    nbnd = 68,
    nspin=2,
    starting_magnetization(1)= 0.6
    input_DFT='PBEsol'
    lda_plus_u = .true.,
    Hubbard_U(1) = 1.d-10,
 /
 &electrons
    diagonalization='david'
    electron_maxstep=1000
    conv_thr = 1.0e-8
    mixing_beta = 0.5
 /
 &ions
 /
 &cell
   press=0.0
   press_conv_thr=0.1
 /
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
S 32.07 S.pbe-van_bm.UPF
ATOMIC_POSITIONS (crystal)
Fe      -0.000000000   0.000000000   0.000000000
Fe       0.500000000  -0.000000000   0.500000000
Fe       0.000000000   0.500000000   0.500000000
Fe       0.500000000   0.500000000  -0.000000000
S        0.381536091   0.381536091   0.381536091
S        0.118463909   0.618463909   0.881536091
S        0.618463909   0.881536091   0.118463909
S        0.881536091   0.118463909   0.618463909
S        0.618463909   0.618463909   0.618463909
S        0.881536091   0.381536091   0.118463909
S        0.381536091   0.118463909   0.881536091
S        0.118463909   0.881536091   0.381536091
K_POINTS (automatic)
 4  4  4 0 0 0


2)input bands

&control
    calculation='bands'
    restart_mode='from_scratch',
    pseudo_dir = '/work/ablancar/QE/PSEUDO',
    outdir='./results_FeS2_rrkj_van_fm_scf/'
    prefix='FeS2_rrkj_van',
    tprnfor = .true.
    tstress=.true.
    nstep=50000
    verbosity='high'
    etot_conv_thr=1.0D-4
    forc_conv_thr=1.0D-3
    verbosity='high'

 /
 &system
    ibrav=1,
    celldm(1)=10.0241193098,
    nat=12 , ntyp= 2, ecutwfc = 50, ecutrho = 800,
    occupations='smearing', smearing='mp', degauss=0.01,
    nbnd = 68,
    nspin=2,
    starting_magnetization(1)= 0.6
    input_DFT='PBEsol'
    lda_plus_u = .true.,
    Hubbard_U(1) = 1.d-10,
 /
 &electrons
    diagonalization='david'
    electron_maxstep=1000
    conv_thr = 1.0e-8
    mixing_beta = 0.5
 /
 &ions
 /
 &cell
   press=0.0
   press_conv_thr=0.1
 /
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
S 32.07 S.pbe-van_bm.UPF
ATOMIC_POSITIONS (crystal)
Fe      -0.000000000   0.000000000   0.000000000
Fe       0.500000000  -0.000000000   0.500000000
Fe       0.000000000   0.500000000   0.500000000
Fe       0.500000000   0.500000000  -0.000000000
S        0.381536091   0.381536091   0.381536091
S        0.118463909   0.618463909   0.881536091
S        0.618463909   0.881536091   0.118463909
S        0.881536091   0.118463909   0.618463909
S        0.618463909   0.618463909   0.618463909
S        0.881536091   0.381536091   0.118463909
S        0.381536091   0.118463909   0.881536091
S        0.118463909   0.881536091   0.381536091
 K_POINTS crystal
         132
    0.000000    0.000000    0.000000   1.0
    0.000000    0.025000    0.000000   1.0
    0.000000    0.050000    0.000000   1.0
    0.000000    0.075000    0.000000   1.0
    0.000000    0.100000    0.000000   1.0
    0.000000    0.125000    0.000000   1.0
    0.000000    0.150000    0.000000   1.0
    0.000000    0.175000    0.000000   1.0
    0.000000    0.200000    0.000000   1.0
    0.000000    0.225000    0.000000   1.0
    0.000000    0.250000    0.000000   1.0
    0.000000    0.275000    0.000000   1.0
    0.000000    0.300000    0.000000   1.0
    0.000000    0.325000    0.000000   1.0
    0.000000    0.350000    0.000000   1.0
    0.000000    0.375000    0.000000   1.0
    0.000000    0.400000    0.000000   1.0
    0.000000    0.425000    0.000000   1.0
    0.000000    0.450000    0.000000   1.0
    0.000000    0.475000    0.000000   1.0
    0.000000    0.500000    0.000000   1.0
    0.025000    0.500000    0.000000   1.0
    0.050000    0.500000    0.000000   1.0
    0.075000    0.500000    0.000000   1.0
    0.100000    0.500000    0.000000   1.0
    0.125000    0.500000    0.000000   1.0
    0.150000    0.500000    0.000000   1.0
    0.175000    0.500000    0.000000   1.0
    0.200000    0.500000    0.000000   1.0
    0.225000    0.500000    0.000000   1.0
    0.250000    0.500000    0.000000   1.0
    0.275000    0.500000    0.000000   1.0
    0.300000    0.500000    0.000000   1.0
    0.325000    0.500000    0.000000   1.0
    0.350000    0.500000    0.000000   1.0
    0.375000    0.500000    0.000000   1.0
    0.400000    0.500000    0.000000   1.0
    0.425000    0.500000    0.000000   1.0
    0.450000    0.500000    0.000000   1.0
    0.475000    0.500000    0.000000   1.0
    0.500000    0.500000    0.000000   1.0
    0.482143    0.482143    0.000000   1.0
    0.464286    0.464286    0.000000   1.0
    0.446429    0.446429    0.000000   1.0
    0.428571    0.428571    0.000000   1.0
    0.410714    0.410714    0.000000   1.0
    0.392857    0.392857    0.000000   1.0
    0.375000    0.375000    0.000000   1.0
    0.357143    0.357143    0.000000   1.0
    0.339286    0.339286    0.000000   1.0
    0.321429    0.321429    0.000000   1.0
    0.303571    0.303571    0.000000   1.0
    0.285714    0.285714    0.000000   1.0
    0.267857    0.267857    0.000000   1.0
    0.250000    0.250000    0.000000   1.0
    0.232143    0.232143    0.000000   1.0
    0.214286    0.214286    0.000000   1.0
    0.196429    0.196429    0.000000   1.0
    0.178571    0.178571    0.000000   1.0
    0.160714    0.160714    0.000000   1.0
    0.142857    0.142857    0.000000   1.0
    0.125000    0.125000    0.000000   1.0
    0.107143    0.107143    0.000000   1.0
    0.089286    0.089286    0.000000   1.0
    0.071429    0.071429    0.000000   1.0
    0.053571    0.053571    0.000000   1.0
    0.035714    0.035714    0.000000   1.0
    0.017857    0.017857    0.000000   1.0
    0.000000    0.000000    0.000000   1.0
    0.014286    0.014286    0.014286   1.0
    0.028571    0.028571    0.028571   1.0
    0.042857    0.042857    0.042857   1.0
    0.057143    0.057143    0.057143   1.0
    0.071429    0.071429    0.071429   1.0
    0.085714    0.085714    0.085714   1.0
    0.100000    0.100000    0.100000   1.0
    0.114286    0.114286    0.114286   1.0
    0.128571    0.128571    0.128571   1.0
    0.142857    0.142857    0.142857   1.0
    0.157143    0.157143    0.157143   1.0
    0.171429    0.171429    0.171429   1.0
    0.185714    0.185714    0.185714   1.0
    0.200000    0.200000    0.200000   1.0
    0.214286    0.214286    0.214286   1.0
    0.228571    0.228571    0.228571   1.0
    0.242857    0.242857    0.242857   1.0
    0.257143    0.257143    0.257143   1.0
    0.271429    0.271429    0.271429   1.0
    0.285714    0.285714    0.285714   1.0
    0.300000    0.300000    0.300000   1.0
    0.314286    0.314286    0.314286   1.0
    0.328571    0.328571    0.328571   1.0
    0.342857    0.342857    0.342857   1.0
    0.357143    0.357143    0.357143   1.0
    0.371429    0.371429    0.371429   1.0
    0.385714    0.385714    0.385714   1.0
    0.400000    0.400000    0.400000   1.0
    0.414286    0.414286    0.414286   1.0
    0.428571    0.428571    0.428571   1.0
    0.442857    0.442857    0.442857   1.0
    0.457143    0.457143    0.457143   1.0
    0.471429    0.471429    0.471429   1.0
    0.485714    0.485714    0.485714   1.0
    0.500000    0.500000    0.500000   1.0
    0.482143    0.500000    0.482143   1.0
    0.464286    0.500000    0.464286   1.0
    0.446429    0.500000    0.446429   1.0
    0.428571    0.500000    0.428571   1.0
    0.410714    0.500000    0.410714   1.0
    0.392857    0.500000    0.392857   1.0
    0.375000    0.500000    0.375000   1.0
    0.357143    0.500000    0.357143   1.0
    0.339286    0.500000    0.339286   1.0
    0.321429    0.500000    0.321429   1.0
    0.303571    0.500000    0.303571   1.0
    0.285714    0.500000    0.285714   1.0
    0.267857    0.500000    0.267857   1.0
    0.250000    0.500000    0.250000   1.0
    0.232143    0.500000    0.232143   1.0
    0.214286    0.500000    0.214286   1.0
    0.196429    0.500000    0.196429   1.0
    0.178571    0.500000    0.178571   1.0
    0.160714    0.500000    0.160714   1.0
    0.142857    0.500000    0.142857   1.0
    0.125000    0.500000    0.125000   1.0
    0.107143    0.500000    0.107143   1.0
    0.089286    0.500000    0.089286   1.0
    0.071429    0.500000    0.071429   1.0
    0.053571    0.500000    0.053571   1.0
    0.035714    0.500000    0.035714   1.0
    0.017857    0.500000    0.017857   1.0
    0.000000    0.500000    0.000000   1.0

3) ERROR


      isym = 21     inv. 120 deg rotation - cart. axis [1,1,1]

 cryst.   s(21) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 22     inv. 120 deg rotation - cart. axis [-1,1,-1]

 cryst.   s(22) = (     0          1          0      )    f =(  0.5000000 )
                  (     0          0          1      )       ( -0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )

 cart.    s(22) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.5000000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.5000000 )
                  (  0.0000000  1.0000000  0.0000000 )       (  0.0000000 )


      isym = 23     inv. 120 deg rotation - cart. axis [1,-1,-1]

 cryst.   s(23) = (     0          1          0      )    f =( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )
                  (     1          0          0      )       (  0.5000000 )

 cart.    s(23) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.5000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5000000 )


      isym = 24     inv. 120 deg rotation - cart. axis [-1,-1,1]

 cryst.   s(24) = (     0         -1          0      )    f =(  0.0000000 )
                  (     0          0          1      )       (  0.5000000 )
                  (     1          0          0      )       ( -0.5000000 )

 cart.    s(24) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.5000000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.5000000 )


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine divide_class (1):
     Wrong classes for T_h
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
rank 0 in job 1  cx1-7-6-2.cx1.hpc.ic.ac.uk_39373   caused collective abort of all ranks
  exit status of rank 0: killed by signal 9






More information about the users mailing list