Wait a minute: semi-empirical van der Walls corrections like Grimme's DFT+D also use the list of neighbors (see Modules/mm_dispersion.f90: it contains calls to rgen). Likely the error comes from there. Why are you using DFT+D? your system looks like a normal crystal, not a molecular crystal
Paolo On Wed, Jul 8, 2015 at 4:35 PM, Ahmad.Ziaee <[email protected]> wrote: > Hi QE users, > > > > I have a question about the system that I am optimizing with QE. My input > file is like below: > > > > &control > > calculation = 'vc-relax', > > title = 'sifsix-Cu', > > etot_conv_thr = 1.0d-6, > > forc_conv_thr = 1.0d-4, > > wfcdir = '/ichec/work/ulphy008c/quantum' > > / > > &system > > ibrav = 0, > > nat = 28, > > input_dft = 'blyp' > > ntyp = 6, > > ecutwfc = 33, > > vdw_corr = 'grimme-d2', > > occupations = 'smearing', > > degauss = 0.02, > > smearing = 'marzari-vanderbilt' > > / > > &electrons > > mixing_beta = 0.7, > > conv_thr = 1.0d-8 > > / > > &ions > > ion_dynamics = 'bfgs' > > / > > &cell > > cell_dynamics = 'bfgs' > > cell_factor = 1.49D0 > > / > > ATOMIC_SPECIES > > Si 28.085 Si.blyp-hgh.UPF > > Ni 58.6934 Ni.blyp-sp-hgh.UPF > > F 18.998 F.blyp-hgh.UPF > > C 12.0 C.blyp-hgh.UPF > > H 1.008 H.blyp-hgh.UPF > > N 14.007 N.blyp-hgh.UPF > > ATOMIC_POSITIONS {angstrom} > > Si 3.490350000 3.490350000 0.000000000 > > F 3.490350000 3.490350000 1.734817499 > > F 2.186000836 2.186000836 0.000000000 > > Ni 3.490350000 3.490350000 3.757750000 > > N 3.490350000 1.537364684 3.757750000 > > C 3.490350000 0.711460795 4.908853671 > > H 3.490350000 1.188651389 5.899570829 > > F 3.490350000 3.490350000 5.780682511 > > F 4.794699164 2.186000836 -0.000000000 > > F 4.794699164 4.794699164 0.000000000 > > F 2.186000836 4.794699164 -0.000000000 > > N 5.443335316 3.490350000 3.757750000 > > N 3.490350000 5.443335316 3.757750000 > > N 1.537364684 3.490350000 3.757750000 > > C 6.269239205 3.490350000 4.908853671 > > C 3.490350000 6.269239205 4.908853671 > > C 0.711460795 3.490350000 4.908853671 > > C 3.490350000 6.269239205 2.606646329 > > C 0.711460795 3.490350000 2.606646329 > > C 3.490350000 0.711460795 2.606646329 > > C 6.269239205 3.490350000 2.606646329 > > H 5.792048611 3.490350000 5.899570829 > > H 3.490350000 5.792048611 5.899570829 > > H 1.188651389 3.490350000 5.899570829 > > H 3.490350000 5.792048611 1.615929161 > > H 1.188651389 3.490350000 1.615929161 > > H 3.490350000 1.188651389 1.615929161 > > H 5.792048611 3.490350000 1.615929161 > > K_POINTS {automatic} > > 6 6 6 1 1 1 > > CELL_PARAMETERS {angstrom} > > 6.9807 0 0 > > 0 6.9807 0 > > 0 0 7.5155 > > > > > > I have optimized with rigid cell parameters at first and then I wanted to > let the cell to relax but after some scf step I receive the below error: > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Error in routine rgen (31367): > > too many r-vectors > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > I have change the mxr value to 100 but it has not resolved the problem. I > had no problem in relaxing the structure with fixed cell parameters but I > have this error in cell relaxation stage. > > I would be grateful if you can help me in this regard. > > > > Best regards, > > Ahmad > > > > *Postgraduate Researcher* > > *Materials and Surface Science Institute(MSSI)* > > *University of Limerick* > > *Limerick* > > *Ireland* > > *[image: ATT00001]* > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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