Hi Laurens, The following input file is for a 24 atom anatase (001) slab separated by 12.5 angstroms of vacuum that relaxes without error messages (at least on my system).
cat > $INFILE << EOF &CONTROL calculation = 'relax', restart_mode = 'from_scratch', prefix='$PREFIX', pseudo_dir='$PSEUDO_DIR', tstress=.true., tprnfor=.true., / &SYSTEM ibrav=0, nat=24, ntyp=2, ecutwfc=60, ecutrho=500, occupations='smearing', smearing='gaussian', degauss=0.01 / &ELECTRONS conv_thr = 1.0D-6, mixing_mode = 'local-TF', mixing_beta = 0.3d0, diagonalization = 'david', / &IONS ion_dynamics='bfgs', / &CELL cell_dynamics = 'bfgs', press=0.1d0, / ATOMIC_SPECIES Ti 47.88d0 Ti_PBE.UPF O 16.00d0 O_PBE.UPF CELL_PARAMETERS 14.36733988d0 0.0d0 0.0d0 0.0d0 7.18366994d0 0.0d0 0.0d0 0.0d0 41.94037d0 ATOMIC_POSITIONS angstrom Ti -0.000000 -0.000000 5.484694 Ti 1.900716 1.900716 10.331637 Ti -0.000000 1.900716 7.908166 Ti 1.900716 -0.000000 12.755109 O -0.000000 -0.000000 7.423471 O 1.900716 1.900716 12.270415 O 0.000000 1.900716 9.846943 O 1.900716 0.000000 5.000000 O 1.900716 -0.000000 10.816332 O 0.000000 1.900716 5.969388 O 1.900716 1.900716 8.392860 O -0.000000 -0.000000 13.239803 Ti 3.801433 -0.000000 5.484694 Ti 5.702149 1.900716 10.331637 Ti 3.801433 1.900716 7.908166 Ti 5.702149 -0.000000 12.755109 O 3.801433 -0.000000 7.423471 O 5.702149 1.900716 12.270415 O 3.801433 1.900716 9.846943 O 5.702149 0.000000 5.000000 O 5.702149 -0.000000 10.816332 O 3.801433 1.900716 5.969388 O 5.702149 1.900716 8.392860 O 3.801433 -0.000000 13.239803 K_POINTS automatic 4 4 1 0 0 0 EOF module load espresso/5.4.0 ibrun pw.x < $INFILE > $OUTFILE # Run the executable named pw.x rm *.igk *.wfc* rm -r *.save Will DeBenedetti Grad Student Cornell University On Sat, Feb 24, 2018 at 2:53 PM, Manu Hegde <[email protected]> wrote: > 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, <[email protected]> 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 <[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/PSEU >> DOPOTENTIALS' >> > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
