[Pw_forum] Problems computing cholensky

[Paolo Giannozzi]

On Fri, Feb 23, 2018 at 7:19 PM, <elchatz at auth.gr> wrote:

After a few weeks of trying I was notified by our cluster services

that I should not use more than 60 cores as the I/O operations

that are done by QE were too high and the disk could not cope.
>

 with pw.x or with other codes? in the former case: pw.x can run without
any significant I/O. For recent versions, it is the default.


> Eleni
>
>
> Quoting Laurens Siemons <laurenssiemons at hotmail.be>:
>
> > Dear all,
> >
> >
> > I'm a master student chemistry and I'm using QE (v. 6.1) for a relax
> > calculation of a rutile 101 slab with a vacuum above it.
> >
> > I'm getting the famous error:
> >
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
> >      Error in routine  cdiaghg (161):
> >       problems computing cholesky
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
> >
> > I've read almost every related topic on the forum that I could find
> > and I tried a lot already to overcome this, like:
> > - changing values for ecutwfc and ecutrho
> > - changing mixing_beta
> > - changing functionals
> > - Tried to run the calcualtion with other input files (anatase 101,
> 001...)
> > - Changed diagonalization to 'cg' (In this case it calculates some
> > itterations but then crashes with the error: 'Error in routine
> > c_bands (1): >> too many bands are not converged')
> >
> > Nothing seems to help and I'm out of options... I even tried to run
> > a calculation of my predecessor (that has succeeded in the past) but
> > this also failed (he used an older version of QE though...).
> >
> > I'm postig my input file at the end here and I really hope somebody
> > can help me.
> >
> > Kind Regards,
> > Laurens Siemons
> >
> > &CONTROL
> >   calculation = 'relax'
> >   restart_mode = "from_scratch",
> >   prefix       = "testen",
> >   pseudo_dir =
> > '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/
> PSEUDOPOTENTIALS'
> >   outdir = '/data/antwerpen/204/vsc20442'
> >   nstep = 100
> > /
> > &SYSTEM
> >   ibrav = 0
> >   A =    4.59631
> >   nat = 36
> >   ntyp = 2
> >   ecutwfc = 60
> >   ecutrho = 600
> > /
> > &ELECTRONS
> >   electron_maxstep = 300
> >   mixing_beta = 0.10
> >   conv_thr =  1.0d-8
> >   mixing_mode = 'local-TF'
> >   diago_thr_init = 1e-4
> > /
> > &IONS
> >   ion_dynamics = 'bfgs'
> >   ion_positions = 'default'
> > /
> > CELL_PARAMETERS {alat}
> >   1.000000000000000   0.000000000000000   0.640859733133753
> >   0.000000000000000   2.000000000000000   0.000000000000000
> >   0.000000000000000   0.000000000000000   3.845158398802518
> > ATOMIC_SPECIES
> >    O   15.99900   O.wc-n-kjpaw_psl.1.0.0.UPF
> >   Ti   47.86700   Ti.wc-spn-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS {crystal}
> > Ti  -0.000000000000000  -0.000000000000000   0.075000000000000 0 0 0
> > Ti  -0.000000000000000  -0.000000000000000   0.408333333333333
> > Ti  -0.000000000000000   0.500000000000000   0.241666666666667
> > Ti  -0.000000000000000  -0.000000000000000   0.241666666666667
> > Ti  -0.000000000000000   0.500000000000000   0.075000000000000 0 0 0
> > Ti  -0.000000000000000   0.500000000000000   0.408333333333333
> > Ti   0.500000000000000   0.250000000000000   0.075000000000000 0 0 0
> > Ti   0.500000000000000   0.250000000000000   0.408333333333333
> > Ti   0.500000000000000   0.750000000000000   0.241666666666667
> > Ti   0.500000000000000   0.250000000000000   0.241666666666667
> > Ti   0.500000000000000   0.750000000000000   0.075000000000000 0 0 0
> > Ti   0.500000000000000   0.750000000000000   0.408333333333333
> >  O   0.304303000000000   0.152151500000000   0.024282833333333 0 0 0
> >  O   0.304303000000000   0.152151500000000   0.357616166666667
> >  O   0.304303000000000   0.652151500000000   0.190949500000000
> >  O   0.304303000000000   0.152151500000000   0.190949500000000
> >  O   0.304303000000000   0.652151500000000   0.024282833333333 0 0 0
> >  O   0.304303000000000   0.652151500000000   0.357616166666667
> >  O   0.695697000000000   0.347848500000000   0.459050500000000
> >  O   0.695697000000000   0.347848500000000   0.292383833333333
> >  O   0.695697000000000   0.847848500000000   0.125717166666667 0 0 0
> >  O   0.695697000000000   0.347848500000000   0.125717166666667 0 0 0
> >  O   0.695697000000000   0.847848500000000   0.459050500000000
> >  O   0.695697000000000   0.847848500000000   0.292383833333333
> >  O   0.804303000000000   0.097848500000000   0.024282833333333 0 0 0
> >  O   0.804303000000000   0.097848500000000   0.357616166666667
> >  O   0.804303000000000   0.597848500000000   0.190949500000000
> >  O   0.804303000000000   0.097848500000000   0.190949500000000
> >  O   0.804303000000000   0.597848500000000   0.024282833333333 0 0 0
> >  O   0.804303000000000   0.597848500000000   0.357616166666667
> >  O   0.195697000000000   0.402151500000000   0.125717166666667 0 0 0
> >  O   0.195697000000000   0.402151500000000   0.459050500000000
> >  O   0.195697000000000   0.902151500000000   0.292383833333333
> >  O   0.195697000000000   0.402151500000000   0.292383833333333
> >  O   0.195697000000000   0.902151500000000   0.125717166666667 0 0 0
> >  O   0.195697000000000   0.902151500000000   0.459050500000000
> > K_POINTS {automatic}
> > 4 4 6 1 1 1
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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