[Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2

[Manu Hegde]

Are you using tab instead of space in your atomic positions?
Please double check it.

On Sep 1, 2017 5:15 PM, "Lance Kavalsky" <lance.kavalsky at mail.utoronto.ca>
wrote:

> Dear All,
>
>
> When running VC-Relax on 2D MnO2 I am running into the previously
> discussed error of:
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine  cdiaghg (22):
>       problems computing cholesky
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
> >From my readings into this error through the archive it appears that the
> issue may arise from initial atomic positions but am unsure how to remedy
> this, or if this even the source of error, in this case.
>
>
> I have been running in version 5.4.0, and the input file is below. Any
> advice or guidance would be greatly appreciated.
>
>
> Input file:
>
> &control
>     disk_io = 'high',
>     calculation ='vc-relax',
>     restart_mode = 'from_scratch'
>     prefix = 'all',
>     outdir = './all',
>     Pseudo_dir = './'
>     nstep=250,
> /
>
> &system
>     ibrav=14,
>     A=2.78, B=2.78, C=4.412,
>     cosAB=-0.5,cosBC=0,cosAC=0,
>     nat=4, ntyp=2,
>     ecutwfc=37.0
>     ecutrho=250.0
>     occupations='smearing'
>     smearing='gaussian'
>     degauss=0.03
>     nspin=2,
>     lda_plus_u=.TRUE.
>     hubbard_U(1)= 3.9
>     starting_magnetization(1)=0.5
>    starting_magnetization(2)=-0.5
>
>  /
>
>  &electrons
>     mixing_mode='local-TF',
>     mixing_beta=0.4,
>     electron_maxstep=2000,
>     diagonalization = 'cg'
> /
>
>  &ions
>     ion_dynamics = 'bfgs'
>  /
>
>  &cell
>     cell_factor=6.0,
>  /
> ATOMIC_SPECIES
>
>   Mn 54.9380  Mn.pbe-spn-kjpaw_psl.0.3.1.upf
>   O  15.9994  O.pbe-n-kjpaw_psl.0.1.upf
>
> ATOMIC_POSITIONS {angstrom}
>
>
> Mn       1.463698094   2.529784343   0.000006382
> Mn       2.923484801   0.001355102   1.898036230
> O        0.003938199   1.686984261   0.949009435
> O        1.463753969   0.844151693   2.847056902
>
>
> K_POINTS automatic
> 13 13 3 1 1 1
>
> Thanks,
>
> Lance Kavalsky
>
>
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