On Wed, Apr 5, 2017 at 10:36 AM, Marco Di Gennaro <[email protected]> wrote: > Dear users, > > I am running a vc-relax calculation on Si. > I need to impose the cell vectors coordinates (bravais lattice is not > enough), > therefore I set ibrav = 0 and the coordinates explicitly. > Even though the cell_factor variable is imposed, I get a suspicious message: > "Warning: card CELL_FACTOR = 2 ignored" > In some cases, the calculation goes through and the cell evolves correctly > (so not a big deal, just a warning). > In other cases I get an error such as: > " Not enough space allocated for radial FFT: try restarting with a larger > cell_factor." > but now changing the cell_factor is of no help!! > I have tried upper/lower case, insert a supplementary slash sign before > "ATOMIC SPECIES" and so on. Nothing worked. > > Thanks in advance. > Please find below the input file (for the crashing case): > > &CONTROL > calculation = 'vc-relax' > etot_conv_thr = 1.0D-4 > forc_conv_thr = 1.0D-3 > outdir = './out/' > pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE' > restart_mode = 'from_scratch' > verbosity = 'high' > wf_collect = .true > / > &SYSTEM > degauss = 0.001 > ecutrho = 240 > ecutwfc = 20 > nat = 2 > ntyp = 1 > occupations = smearing > smearing = m-v > nbnd = 10 > ibrav = 0 > / > &ELECTRONS > conv_thr = 1.e-6 > / > &ions/ > &cell/ > cell_factor = 2 > ATOMIC_SPECIES > Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF > ATOMIC_POSITIONS angstrom > Si 1.65012877 3.40734966 5.34651599 > Si 0.54892697 1.46693091 0.09970006 > K_POINTS automatic > 1 1 1 0 0 0 > CELL_PARAMETERS angstrom > 2.42495529e+00 -1.70462702e-03 -1.07846112e-03 > -3.48138289e-03 5.35177562e+00 1.08773135e-02 > -2.51259083e-03 1.16376387e-02 5.98103881e+00 > > > Marco Di Gennaro, Dr. > Nccr MARVEL - University of Basel > Phone +41 61 267 3846 > Klingelbergstrasse 80, Office 5.10 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
