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 <[email protected]>: > 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 [email protected] - tel:+30 2310 998109 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
