[Pw_forum] "Input ibrav not compatible with space group number"

[Paolo Giannozzi]

v.6.1 works for me either with ibrav=12 or without ibrav

PG

On Thu, Aug 17, 2017 at 2:00 PM, Yogesh Kumar <kumaryogesh00 at gmail.com>
wrote:

> Dear Sir/Madam,
>  I am having a problem running scf calculation for LaPO4 crystal. I am
> getting following error message (several times). Input file is given in the
> end of the mail. I have used ibrav = 12, -12 and 13. Each time I get same
> error.
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine input (1):
>      Input ibrav not compatible with space group number
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> Input file
>  &control
>     calculation = 'scf',
>     restart_mode='from_scratch',
>     prefix='LaPO4',
>     pseudo_dir ='/home2/yogesh/PhD/LaPO4/pure/pbe/',
>     outdir='/home2/yogesh/quantum-espresso/tempdir/'
>  /
>  &system
>    * ibrav = 13*, celldm(1) = 12.9, celldm(2) = 1.03,  celldm(3) = 0.95,
> celldm(4) = -0.2250, nat=  6, ntyp= 3,
>     ecutwfc = 50.0,
>     ecutrho = 200.0
>     occupations = 'smearing' ,
>     degauss = 0.05 ,
>     smearing = 'methfessel-paxton' ,
>     space_group = 14
>  /
>  &electrons
>     mixing_mode = 'TF'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>     La  138.90 La.pbe-n-bpaw.UPF
>     P   30.973 P.pbe-n-kjpaw_psl.0.1.UPF
>     O   15.999 O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS crystal_sg
>     La 0.2815 0.1603 0.1007
>     P  0.3047 0.1639 0.6121
>     O  0.2503 0.0077 0.4477
>     O  0.3799 0.3315 0.4964
>     O  0.4748 0.1071 0.8018
>     O  0.1277 0.2168 0.7101
> K_POINTS automatic
>    2 2 2 0 0 0
>
>
> Thanks and Regards
> Yogesh
>
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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
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