[Pw_forum] Problems computing cholensky

[elchatz at auth.gr]

Hello Laurens Siemons,

Although I am not one of the experts, I had the same problem in one of  
the scf runs I was doing for a GW calculation. Because of the high  
number of bands and ecutwfc that I needed to use and in order to get  
any results, I had to run the simulation on 100 cores. The strange  
thing for me also was that the first one I tried run, but then nothing  
again. 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. I gave up GW since then, but if there is a solution to this  
problem, I would like to hear it too :S


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