[QE-users] Error while bands calculation using ibrav=0

[Paolo Giannozzi]

 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

*K_POINTS {tpiba_b}*

On Mon, Mar 11, 2019 at 11:57 AM Chandraprakash Samariya <
chandraprakash.samariya7 at gmail.com> 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
> users at lists.quantum-espresso.org
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190311/8334d0a2/attachment.html>