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

[Arka Prava Sarkar]

Hi,
Please check the geometry of the system for overlapping images, as well as
your 'ibrav'. ibrav = 2 indicates that your system is fcc, but the
parameters you have entered is not correctly representing a cubic lattice.

Arka Prava Sarkar
Junior Research Fellow
Centre for Computational and Data Science (CCDS)
Indian Institute of Technology, Kharagpur
West Bengal -721302
India

On Mon, 15 Feb, 2021, 11:39 pm Robert Stanton, <stantor at clarkson.edu> wrote:

> 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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