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

[Mohamad Moadeli]

Dear stefano,

It worked.

Thank you so much,

Mohammad

On Sun, Jan 24, 2016 at 7:42 PM, stefano de gironcoli <degironc at sissa.it>
wrote:

> cholesky decomposition is used in Davidson diagonalization
> it's a problem related to the fact that the matrix is not well formed due
> to some reason.
> smearing type, mixinng mode, degauss etc apply to the scf cycle and should
> be largely un important at the band calculation stage.
>
> you can try to change diagonalization scheme, using conjugate gradient
> that does not call the cholesky decomposition routine.
>
> stefano
>
>
> On 23/01/2016 11:57, Mohamad Moadeli wrote:
>
> 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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