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default setting for atomic coordinates is "alat", tha is cartesian
coordinates in unit of alat...<br>
you probably want "crystal" setting.<br>
visualize the structure by Xcrysden to see the difference<br>
<br>
stefano<br>
<br>
On 06/06/2012 03:00 PM, ramzi alaya wrote:
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Dear all,
I've tried calculated the bandstructure for Wurtzite AlN but am running into problems. I started off with experimental values ( a=5.87 a.u. c/a=1.60 and u=0.379), I then kept
a and u constant and altered c/a. I found an unrealistically small value c/a ( c=0.9). I then tried keeping c/a constant and altering a my scf calculations stopped converging. Perhaps I have a mistake in my input file?
Thank you for your help and advice.
This is the input file for the "scf" calculation
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='810-28',
pseudo_dir = '/home/projet/pseudo/',
outdir='/home/projet/tp/'
/
&system
ibrav= 4, celldm(1) =8.12, celldm(3) =0.9, nat= 4, ntyp= 2,
ecutwfc =50.0, ecutrho = 600.0,
/
&electrons
diagonalization='david'
conv_thr = 1.0e-6
mixing_beta = 0.7
/
ATOMIC_SPECIES
al 26.9815 al_pz.upf
n 14.0067 n_pz.upf
ATOMIC_POSITIONS
al 0.333333333 0.666666667 0.000000000
al 0.666666667 0.333333333 0.500000000
n 0.333333333 0.666666667 0.379000000
n 0.666666667 0.333333333 0.879000000
K_POINTS (automatic)
6 6 4 1 1 1
****************************************************************************************************************************************************************************
Ramzi Alaya
E-mail : <a class="moz-txt-link-abbreviated" href="mailto:ramzialaya@hotmail.fr">ramzialaya@hotmail.fr</a>
Faculté des Sciences de Gabès, Cité Erriadh 6072 Gabès- Tunisie
Unité de Recherche sur les Hétéro-Epitaxies et Applications
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