Hi, I do not know much about your system but looking quickly into the crystal structure there is something that might be causing problem. Looks like you have set ibrav=0, in that case you have to use card cell_parameters. A=xx not required. Also double check ypur system with xcrysden before starting the calculations. Manu (SFU)
On Fri, Feb 23, 2018 at 10:19 AM, <elch...@auth.gr> wrote: > 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 <laurenssiem...@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 > elch...@auth.gr - tel:+30 2310 998109 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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