[QE-users] Error in routine cdiaghg (1): problems computing cholesky
Bhumika Longakshi
longakshi_bhumika at iitgn.ac.in
Mon Feb 15 19:49:32 CET 2021
Thank You Robert and Arka. I will check the geometry of the system again.
Regards,
Bhumika Longakshi
On Mon, Feb 15, 2021 at 11:44 PM Arka Prava Sarkar <
sarkar.arkaprava200 at gmail.com> wrote:
> 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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