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

[Bhumika Longakshi]

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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