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

[Chandraprakash Samariya]

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 <p.giannozzi at gmail.com>
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 <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.
>>>
>>> _______________________________________________
>>> 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
>>
>>
>
> --
> 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
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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