Dear Giuseppe, thanks a lot!
Paolo Il giorno lun 28 gen 2019 alle ore 11:05 Giuseppe Mattioli < [email protected]> ha scritto: > > Dear Paolo > It's a miracle that your calculation went somewhere... ;-D > You are using a plane-wave cutoff of 1.47 Ry and a density cutoff of > 18.37 Ry. I would expect higher values, and it is always a good idea > to test the convergence of your pseudopotentials. > As a suggestion, don't overuse scientific notation, unless you can't > help. It generally leads to "distraction errors" such as these. > HTH > Giuseppe > > Paolo Costa <[email protected]> ha scritto: > > > Dear QE users, > > > > I am trying to optimize (relax) Pd dimer (Pd2) as cluster placed on cubic > > lattice. > > However I got a value of Pd-Pd bond length which is far too long (3.36 A) > > compare to the experimental one (about 2.6 A). > > Am I doing something wrong? Here below the input file: > > > > &CONTROL > > calculation = "relax" > > prefix ='Pd2' > > forc_conv_thr = 1.94469e-03 > > max_seconds = 1.34369e+14 > > nstep = 800 > > pseudo_dir = "/home/pcosta/pseudo" > > verbosity ='high' > > disk_io ='none' > > tprnfor = .TRUE. > > tstress = .TRUE. > > / > > > > &SYSTEM > > a = 4.50000e+01 > > degauss = 1.00000e-02 > > ecutrho = 1.83747e+01 > > ecutwfc = 1.46997e+00 > > lda_plus_u = .FALSE. > > ibrav = 1 > > nat = 2 > > nspin = 2 > > ntyp = 1 > > occupations = "smearing" > > smearing = "gaussian" > > starting_magnetization(1) = 2.00000e-01 > > assume_isolated = 'makov-payne' > > vdw_corr = 'grimme-d3' > > / > > > > &ELECTRONS > > conv_thr = 1.00000e-08 > > diagonalization = "david" > > electron_maxstep = 800 > > mixing_beta = 4.00000e-01 > > startingpot = "atomic" > > startingwfc = "atomic+random" > > / > > > > &IONS > > ion_dynamics = "bfgs" > > trust_radius_min=1e-5 > > / > > > > &CELL > > cell_dofree = "all" > > cell_dynamics = "bfgs" > > press_conv_thr = 5.00000e-01 > > / > > > > K_POINTS {automatic} > > 3 3 1 0 0 0 > > > > ATOMIC_SPECIES > > Pd 106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF > > > > ATOMIC_POSITIONS {angstrom} > > Pd 16.194860 19.259990 18.659720 > > Pd 18.251640 18.665930 18.594650 > > > > Thanks. > > -- > > Paolo Costa, Ph.D. > > Postdoctoral Researcher > > Department of Chemistry and Biomolecular Sciences > > University of Ottawa > > 10 Marie Curie, Ottawa, ON K1N 6N5, Canada > > Room number: DRO 326 (D'Iorio Hall) > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Costa, Ph.D. Postdoctoral Researcher Department of Chemistry and Biomolecular Sciences University of Ottawa 10 Marie Curie, Ottawa, ON K1N 6N5, Canada Room number: DRO 326 (D'Iorio Hall)
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