[Pw_forum] Xcrysden and crystal_sg ATOMIC_POSITION

[Daniel Reta]

Hi,

I have a crystal with two molecular units in the unit cell, but they are related by an inversion centre (triclinic). I am indicating the inequivalent atomic positions only, using the appropriate space_group and crystal_sg. When I submit the job, the output contains the correct number of atoms in the translational cell (double the ones indicated in the input) The problem is that when I open the input file with xcrysden, only one of the molecule appears. Am I doing something wrong or it is a Xcrysden issue? 

The input looks like
 &control
    prefix='adpm416',
    pseudo_dir='CurDir',
    outdir='Scratch',
    calculation='scf'
 /
 &system
    ibrav=14,
    celldm(1)=22.12623628,
    celldm(2)=1.067214977,
    celldm(3)=1.711616149,
    celldm(4)=-0.120708606,
    celldm(5)=-0.00120427689,
    celldm(6)=-0.180913961,
    nat=138, 
    ntyp=5,
    ecutwfc=40.0,
    vdw_corr='Grimme-D2',
    space_group=2
 /
 &electrons
    conv_thr=1.D-7
 /
ATOMIC_SPECIES
 Y 88.90585 Y.pbe-sp-hgh.UPF 
 F 18.9984 F.pbe-hgh.UPF
 C 12.011 C.pbe-hgh.UPF
 B 10.81 B.pbe-hgh.UPF
 H 1.008 H.pbe-hgh.UPF
ATOMIC_POSITIONS crystal_sg
 Y     0.87877        0.31670       0.71532     
 C     0.6920         0.3909        0.7461      
   ******
K_POINTS automatic
 4 4 2 1 1 1

Thank you very much in advance.

Best

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Dr. Daniel Reta,
Post-doctoral Research Associate,
Computational Chemistry, School of Chemistry
University of Manchester

Email: daniel.reta at manchester.ac.uk

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