[Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint

[Mohamad Moadeli]

Dear all,
I am trying to calculate the band structure of NI(111). The 'scf'
calculation ran fine, but the 'bands' one stoped at a specific kpoint.
Based on the 5.6 part of FAQ, we changed the smearing (gaussian, mp, mv),
mixing mode (plain, local-TF), dgauss (0.01, 0.001), kpoint mesh (300,
1000) and....; but the problem did not solved.

The input file:
==========================================================
&control
    calculation= 'bands',
    restart_mode= 'from_scratch' ,
    pseudo_dir = '/home/pseudo/' ,
    outdir= 'tmp' ,
    prefix= 'lda-fm'
    verbosity='high' ,
    tstress= .TRUE.
    tprnfor= .TRUE.
/
&system
    ibrav = 4,
    celldm(1)= 4.639055, celldm(3)= 12.00000,
    nat =6 , ntyp =1,
    nspin =2, starting_magnetization(1)=0.7,
    ecutwfc = 65, ecutrho = 450,
    occupations = 'smearing',smearing='gaussian',degauss=0.001,
    nosym=.true. ,
/
&electrons
    conv_thr = 1.0d-8,
    mixing_mode = 'plain',
    mixing_beta = 0.3 ,
    diagonalization = 'david',
    electron_maxstep =400,
/
ATOMIC_SPECIES
    Ni   58.6934   Ni.pz-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS (crystal)
Ni       0.000000000   0.000000000   0.000000000    0   0   0
Ni       0.666666794   0.333333397   0.066178769
Ni       0.333333588   0.666666794   0.133051982
Ni       0.000000000   0.000000000   0.199970765
Ni       0.666666794   0.333333397   0.266756139
Ni       0.333333588   0.666666794   0.333562723

K_POINTS crystal
        1000
        0.0000000000    0.0000000000    0.0000000000    1.0
        0.0007898815    0.0007898815    0.0000000000    1.0
        0.0015797630    0.0015797630    0.0000000000    1.0
        0.0023696445    0.0023696445    0.0000000000    1.0
        0.0031595261    0.0031595261    0.0000000000    1.0
        0.0039494076    0.0039494076    0.0000000000    1.0
        0.0047392891    0.0047392891    0.0000000000    1.0
        0.0055291706    0.0055291706    0.0000000000    1.0
        0.0063190521    0.0063190521    0.0000000000    1.0
        0.0071089336    0.0071089336    0.0000000000    1.0
        0.0078988152    0.0078988152    0.0000000000    1.0
        0.0086886967    0.0086886967    0.0000000000    1.0
        0.0094785782    0.0094785782    0.0000000000    1.0
........
==========================================================


The output file:
==========================================================
... .
......
     Band Structure Calculation
     Davidson diagonalization with overlap

     Computing kpt #:     1
     total cpu time spent up to now is       12.4 secs

     Computing kpt #:     2
     total cpu time spent up to now is       15.7 secs

     Computing kpt #:     3
     total cpu time spent up to now is       19.4 secs

     Computing kpt #:     4
     total cpu time spent up to now is       24.2 secs

     Computing kpt #:     5
     total cpu time spent up to now is       27.9 secs

     Computing kpt #:     6
     total cpu time spent up to now is       31.7 secs

     Computing kpt #:     7
     total cpu time spent up to now is       37.1 secs

     Computing kpt #:     8
     total cpu time spent up to now is       42.0 secs

     Computing kpt #:     9
     total cpu time spent up to now is       47.7 secs

     Computing kpt #:    10
     total cpu time spent up to now is       53.0 secs

     Computing kpt #:    11


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  cdiaghg (130):
      problems computing cholesky
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
.......
==========================================================
We changed the number of kpoints, but when it reached *that* kpoint, it
stoped.


Any help would be greatly appreciated.

Mohammad Moaddeli,

Chahid Chamran University of Ahvaz, Ahvaz.
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