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

[Yogesh Kumar]

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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