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[Abedalhasan Breidi <a.breidi@hotmail.com>]

Dear abinit user,
Aiming to establish the phonon dispersion curves of ZnSe in cinnabar structure. First I tried to make the K-points convergence test.
But surprisingly, the code couldn't recognize the cinnabar spacegroup and instead he gives in the output file :
 space group P1 (#  1); Bravais aP (primitive triclinic)  
while in fact the cinnabar is of Space Group: P3₂21 and No: 154 
I am quiet a beginner in using abinit, I welcome any suggestions  to correct my input file (especially the quick ones!!!!)
The outputfile is attached,  please  see down my input file:
 
#  Crstalline ZnSe_Cinnabar
# Convergence of the total energy w.r.t the number of Kpts.
 ndtset 4

#Definition of the unit cell
acell  7.11395  7.11395  16.68497
angdeg 90.00 90.00 120.00
rprim   0.86603  0.00000  0.00000
           -0.50000  1.00000  0.00000
            0.00000  0.00000  1.00000
#Definition of the atom types
ntypat 2                                                                      
znucl 30 34                                                                    
#Definition of the atoms
natom 6                                                       
typat 1 1 1 2 2 2                                                 
xred
   0.47925993   0.00000000   0.66666667
   0.00000000   0.47925993   0.33333334
   0.52074007   0.52074007   0.00000000
   0.48827668   0.00000000   0.16666667
   0.00000000   0.48827668   0.83333334
   0.51172332   0.51172332   0.50000000
#Definition of the planewave basis set
ecut    6.0                                                          
#Deftion of the k-point grids
kptopt 1                                                                    
nshiftk 1
shiftk 0.0 0.0 0.5                                                  
ngkpt1  2 2 2                                            
ngkpt2  4 4 4
ngkpt3  6 6 6
ngkpt4  8 8 8

getwfk -1                                                               
#Definition of the SCF procedure
nstep 40                                            
toldfe 1.0d-6


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 Abedalhasan BREIDI
 PhD student in Condensed Matter
 Université de Metz - Institut de Physique
 LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
 Adresse:1 Boulevard Arago- BP 87811
 57078 METZ CEDEX 3 - FRANCE
 http://www.univ-metz.fr/recherche/labos/lpmd/
 Abedalhasan.breidi@univ-metz.fr
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Attachment: cinna.out
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