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

[Paolo Giannozzi]

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 <p.giannozzi at gmail.com>
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 <
> 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.
>>
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>
>
>
> --
> 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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