I replaced option 'tpipa_b' with 'crystal_b' and put coordinates for special points. It is working now. Thanks!
On Tue, Mar 12, 2019 at 5:43 PM Paolo Giannozzi <[email protected]> wrote: > 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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