Actually option "tpipa_b" is not the origin of the problem: it is the usage of labels for special points that requires the Bravais lattice to be set
Paolo On Mon, Mar 11, 2019 at 2:51 PM Paolo Giannozzi <[email protected]> wrote: > If you use card K_POINTS with option tpiba_b you need to set the Bravais > lattice. This is unfortunately not documented and far from clear in the > error message > > Paolo > > On Mon, Mar 11, 2019 at 11:57 AM Chandraprakash Samariya < > [email protected]> wrote: > >> Error Code: >> >> *Error in routine cell_base_init (1):* >> * ibrav=0: must read cell parameters* >> >> Input file: >> *&CONTROL* >> *calculation = 'bands'* >> *prefix = 'm1'* >> *max_seconds = 8.64000e+14* >> *pseudo_dir = './'* >> *outdir = './'* >> *tprnfor = .TRUE.* >> *tstress = .TRUE.* >> */* >> *&SYSTEM* >> *celldm(1)=15.15713426* >> *degauss = 1.00000e-02* >> *ecutrho = 500* >> *ecutwfc = 78* >> *ibrav = 0* >> *nat = 48* >> *ntyp = 5* >> *occupations = 'smearing'* >> *smearing = 'gaussian'* >> */* >> *&ELECTRONS* >> *conv_thr = 1.00000e-06* >> *electron_maxstep = 200* >> *mixing_beta = 5.00000e-01* >> *startingpot = 'atomic'* >> *startingwfc = 'atomic+random'* >> */* >> *K_POINTS {tpiba_b}* >> *16* >> *gG 20* >> *X 20* >> *S 20* >> *Y 20* >> *gG 20* >> *Z 20* >> *U 20* >> *R 20* >> *T 20* >> *Z 0* >> *Y 20* >> *T 0* >> *U 20* >> *X 0* >> *S 20* >> *R 0* >> >> *CELL_PARAMETERS {alat=15.15713426}* >> * 0.994779578 0.000000000 0.000000000* >> * 0.000000000 1.511882432 0.000000000* >> * 0.000000000 0.000000000 1.100137286* >> >> >> *ATOMIC_SPECIES* >> *.* >> *.* >> *.* >> >> *ATOMIC_POSITIONS {angstrom}* >> *.* >> *.* >> *.* >> >> It successfully read the cell_parameters for scf calculation with ibrav=0 >> with similar input structure but giving error (i think, not reading the >> cell_parameters card) for bands calculation. >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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 > > -- 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
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