[Pw_forum] Doubt in ibrav = 7

[Youssef Aharbil]

Dear QE Users,

I have encountered lot of problems with ibrav = 7, when plotting the
structure with xcrysden it seems that the atoms aren't at the right
positions, using "crystal" for ATOMIC_POSITIONS give incorrect atoms
coordinates while visualization, I corrected that issue using "bohr" in
stead off "crystal"  (of course by doing conversion), but it seems that one
atom is missing (Second La atom with coordinate 0.5 0 0.25 ) even if it
exist well in the input file.
Please tell me if that's just a bug on xcrysden or something is wrong with
my data.
Please help because the calculation not converged after 100 iteration.
My input file

 &CONTROL
                 calculation = 'scf' ,
                      outdir = './' ,
                  pseudo_dir = './' ,
                      prefix = 'La2CrMoO6' ,
                     disk_io = 'low' ,
 /
 &SYSTEM
                       ibrav = 7,
                   celldm(1) = 10.4576559546,
                   celldm(3) = 1.5084687551,
                         nat = 10,
                        ntyp = 4,
                     ecutwfc = 88 ,
                 occupations = 'smearing' ,
                     degauss = 0.005 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(2) = 0.7,
   starting_magnetization(3) = -0.7,
            exxdiv_treatment = 'gygi-baldereschi' ,
                  lda_plus_u = .true. ,
             lda_plus_u_kind = 1 ,
                Hubbard_U(2) = 4,
                Hubbard_U(3) = 3,
               Hubbard_J0(2) = 0.89,
               Hubbard_J0(3) = 0.89,
 /
 &ELECTRONS
                    conv_thr = 1.0e-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   La  138.91000  La.pbe-hgh.UPF
   Cr   51.99610  Cr.pbe-mt_fhi.UPF
   Mo   95.94000  Mo.pbe-mt_fhi.UPF
    O   15.99940  O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS bohr
   La      0.000000000    5.228827977    3.943761815
   La      5.228827977    0.000000000    3.943761815
   Cr      0.000000000    0.000000000    0.000000000
   Mo      0.000000000    0.000000000    7.887523630
    O      0.000000000    0.000000000    4.038412098
    O      0.000000000    0.000000000   11.736635161
    O      1.716101342    3.655996522    0.000000000
    O      8.741554612    6.801659433    0.000000000
    O      6.801659433    1.716101342    0.000000000
    O      3.655996522    8.741554612    0.000000000
K_POINTS automatic
  3 3 3   1 1 1


using QE 5.0.2 and xcrysden 1.5.53

Youssef Aharbil
PhD Student
Laboratory of Chemistry&Physics of material
Morocco
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