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[Emmanuel Arras <emmanuel.arras@cea.fr>]

Hi,
First, you cannot use both angdeg and rprim, so you sould get rid of the second.
Then, the last digits of the third column of your reduded coordinates ar wrong. You should increase the precision (number of digits) : 0.66666667 -> 0.6666666667 ; 0.33333334 -> 0.3333333333 ; ...

Regards


Abedalhasan Breidi a écrit :

COL118-W2113845ABF09899EA72EFC91E20@phx.gbl" type="cite"> 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


--------------------------------------------------------------------------------------------------
 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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Emmanuel ARRAS
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