[Pw_forum] Error in bands.x: problem with the matrix

[Chong Wang]

I want to know symmetry properties of bands. However, bands.x complain the following error if I switch lsym to True:


 %%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine angle_rot (1):
     problem with the matrix
 %%%%%%%%%%%%%%%%%%%%%%%%

 * Key facts: I am using full-relevatistic paw pseudopotential.

 * Input files:

scf.in (for pw.x):

&control
    calculation='scf'
    pseudo_dir = '/home2/wangc/app/POT/qe/rel-pbe/',
    outdir='./out/'
    prefix='BMB'
/
&system
    nbnd = 60
    noncolin = .TRUE.
    lspinorb = .TRUE.
    ibrav = 0, nat = 5, ntyp = 3
    ecutwfc = 60
    occupations='smearing', smearing='cold', degauss=0.001
/
&electrons
    conv_thr = 1.0e-8
/
ATOMIC_SPECIES
 Ba 137.327 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
 Mg 24.305 Mg.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF
 Bi 208.9804 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
 Ba 0.000000 0.000000 0.000000
 Mg 0.666667 0.333333 0.377161
 Mg 0.333333 0.666667 0.622839
 Bi 0.333333 0.666667 0.264093
 Bi 0.666667 0.333333 0.735907
CELL_PARAMETERS {angstrom}
4.932603 0.000000 0.000000
-2.466301 4.271759 0.000000
0.000000 0.000000 8.349353
K_POINTS {automatic}
10 10 6 0 0 0

nscf.in (for pw.x):

&control
    calculation='bands'
    pseudo_dir = '/home2/wangc/app/POT/qe/rel-pbe/',
    outdir='./out/'
    prefix='BMB'
/
&system
    nbnd = 60
    noncolin = .TRUE.
    lspinorb = .TRUE.
    ibrav = 0, nat = 5, ntyp = 3
    ecutwfc = 60
    occupations='smearing', smearing='cold', degauss=0.001
/
&electrons
    conv_thr = 1.0e-8
/
ATOMIC_SPECIES
 Ba 137.327 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
 Mg 24.305 Mg.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF
 Bi 208.9804 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
 Ba 0.000000 0.000000 0.000000
 Mg 0.666667 0.333333 0.377161
 Mg 0.333333 0.666667 0.622839
 Bi 0.333333 0.666667 0.264093
 Bi 0.666667 0.333333 0.735907
CELL_PARAMETERS {angstrom}
4.932603 0.000000 0.000000
-2.466301 4.271759 0.000000
0.000000 0.000000 8.349353
K_POINTS {crystal_b}
5
0.0 0.0 0.0 100
0.5 0.0 0.0 100
0.3333333333 0.3333333333 0.0 100
0.0 0.0 0.0 100
0.0 0.0 0.5 100

bands.in (for bands.x):

&bands
    prefix  = 'BMB'
    outdir='./out/'
    filband = 'bands.dat'
    lsym = .True.
/

What is happening here?

Chong Wang
Institute for Advanced Study, Tsinghua University, Beijing, 100084
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