[Pw_forum] Strange things when calculating bands using pw.x

[willy kohn]

Hi, PWSCF users

I met a strange thing when I used pw.x (v 4.0.2) calculating bands of
rutile. When the nbnd is set over 100, the program stuck in some k-points
indefinitely. The program didn't give any error messages but just stopped
response. I'm wondering if somebody has similar experiences and can tell
what happend. The other parameters are as follows:

&control
    calculation = 'bands'
    prefix = 'Rutile'
    pseudo_dir = "./"
    outdir = "./"
    verbosity='high'
    wf_collect=.true.
/
&system
    ibrav=  6,
    celldm(1) = 8.68065, celldm(3) = 0.64409,
    nat=  6, ntyp = 2,
    ecutwfc =80.0, nbnd=160
    nr1=50,nr2=50,nr3=32
/
&electrons
    diagonalization = 'cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7
/
ATOMIC_SPECIES
 Ti  47.867   22-Ti.LDA.fhi.UPF
 O   15.9994  08-O.LDA.fhi.UPF
ATOMIC_POSITIONS crystal
 Ti 0.0000 0.0000 0.0000
 Ti 0.5000 0.5000 0.5000
 O  0.3048 0.3048 0.0000
 O  0.6952 0.6952 0.0000
 O  0.8048 0.1952 0.5000
 O  0.1952 0.8048 0.5000
K_POINTS crystal
  288


Best,

Wei
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