[QE-users] Error in routine cdiaghg (1): problems computing cholesky

[Robert Stanton]

Hello Bhumika,

     This cholesky issue can happen when the input geometry is problematic.
I believe in your case you have some atoms overlapping in the periodic
images. You can double check this with a GUI/visualizer if needed, or use
the materialscloud resource to generate input directly from your geometry
file. Hope this helps.

Regards,
Robert Stanton
Graduate Student
Clarkson University

On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <
longakshi_bhumika at iitgn.ac.in> wrote:

> Dear All,
>
> I have been trying to do BOMD simulation but it is giving me an error
> message: Error in routine cdiaghg (1): problems computing cholesky
>
> Below is the input script and the output message. Can you please help me
> with this?
>
> &control
>     calculation = 'relax'
>     prefix = 'ni'
>     outdir='./outdir'
>     pseudo_dir = '/home/grp/1/pseudo/'
>     etot_conv_thr = 1e-6
>     forc_conv_thr = 1e-5
> /
> &system
>     ibrav=2,
> a=7.01159, b=7.01159, c=10.51739,
> nat=48, ntyp=1,
>         ecutwfc=75, ecutrho =  476
>         occupations='smearing', smearing='gaussian', degauss=0.01
>         nspin=2
>         starting_magnetization(1)=0.1
> /
> &electrons
>     conv_thr=1e-8
> /
> &ions
>     ion_dynamics='bfgs'
> /
> &cell
>     cell_dofree='ibrav'
> /
> ATOMIC_SPECIES
>  Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS (alat)
>  Ni    0.000000000         0.000000000         0.000000000
>  Ni    0.000000000         0.000000000         3.505798126
>  Ni    0.000000000         0.000000000         7.011596253
>  Ni    0.000000000         3.505798101         0.000000000
>  Ni    0.000000000         3.505798101         3.505798126
>  Ni    0.000000000         3.505798101         7.011596253
>  Ni    3.505798101         0.000000000         0.000000000
>  Ni    3.505798101         0.000000000         3.505798126
>  Ni    3.505798101         0.000000000         7.011596253
>  Ni    3.505798101         3.505798101         0.000000000
>  Ni    3.505798101         3.505798101         3.505798126
>  Ni    3.505798101         3.505798101         7.011596253
>  Ni    0.000000000         1.752899051         1.752899063
>  Ni    0.000000000         1.752899051         5.258697033
>  Ni    0.000000000         1.752899051         8.764494846
>  Ni    0.000000000         5.258697152         1.752899063
>  Ni    0.000000000         5.258697152         5.258697033
>  Ni    0.000000000         5.258697152         8.764494846
>  Ni    3.505798101         1.752899051         1.752899063
>  Ni    3.505798101         1.752899051         5.258697033
>  Ni    3.505798101         1.752899051         8.764494846
>  Ni    3.505798101         5.258697152         1.752899063
>  Ni    3.505798101         5.258697152         5.258697033
>  Ni    3.505798101         5.258697152         8.764494846
>  Ni    1.752899051         0.000000000         1.752899063
>  Ni    1.752899051         0.000000000         5.258697033
>  Ni    1.752899051         0.000000000         8.764494846
>  Ni    1.752899051         3.505798101         1.752899063
>  Ni    1.752899051         3.505798101         5.258697033
>  Ni    1.752899051         3.505798101         8.764494846
>  Ni    5.258697152         0.000000000         1.752899063
>  Ni    5.258697152         0.000000000         5.258697033
>  Ni    5.258697152         0.000000000         8.764494846
>  Ni    5.258697152         3.505798101         1.752899063
>  Ni    5.258697152         3.505798101         5.258697033
>  Ni    5.258697152         3.505798101         8.764494846
>  Ni    1.752899051         1.752899051         0.000000000
>  Ni    1.752899051         1.752899051         3.505798126
>  Ni    1.752899051         1.752899051         7.011596253
>  Ni    1.752899051         5.258697152         0.000000000
>  Ni    1.752899051         5.258697152         3.505798126
>  Ni    1.752899051         5.258697152         7.011596253
>  Ni    5.258697152         1.752899051         0.000000000
>  Ni    5.258697152         1.752899051         3.505798126
>  Ni    5.258697152         1.752899051         7.011596253
>  Ni    5.258697152         5.258697152         0.000000000
>  Ni    5.258697152         5.258697152         3.505798126
>  Ni    5.258697152         5.258697152         7.011596253
>
> K_POINTS (automatic)
>   1 1 1 0 0 0
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  cdiaghg (1):
>       problems computing cholesky
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Thank You.
>
> Regards,
> Bhumika Longakshi
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