On Mon, Feb 15, 2021 at 7:09 PM Robert Stanton <[email protected]> wrote:
This cholesky issue can happen when the input geometry is problematic
>
unfortunately it may happen even when the input geometry is not problematic
(but pseudopotentials are).
Anyway: in this case the input does not seem to be problematic in the sense
that there are too close atoms, but the structure is clearly unphysical.
Paolo
On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <
> [email protected]> 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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>
> _______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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