[Pw_forum] problems with Fluor pseudopotentials
valemar at cab.cnea.gov.ar
valemar at cab.cnea.gov.ar
Thu Oct 6 16:03:01 CEST 2011
Dear all
I've problems with the adsorption of a AlF3 molecule on Cu(100). The
relaxation calculation never end.
I 've doubts about if the pseudopotential of Fluorine is correct. I proved
with a simple test system like fluorine bulk and calculate the cell
parameter.
The structure of bulk fluorine used in the calculation is a cubic Pm-3n
(223) spacial group with 8 atoms in the 2a y 6d positions.
The lattice parameter experimental data is 6,67 A but mi result is around
4,23 A. I proved with higher ecutrho and both pseudopotential present in
http://www.quantum-espresso.org/pseudo.php and the result is the same;
around 4 A.
Has anyone work with these pseudopotential for Fluorine? These is some
problem in yours calculations?
My input file is:
&control
prefix='fluor',
outdir='./output'
pseudo_dir = '/home/valeria/QE_4.3.2/espresso-4.3.2/pseudo'
calculation = 'scf'
tprnfor = .TRUE.
tstress = .TRUE.
/
&system
ibrav= 1, celldm(1) = 12.00, nat= 8, ntyp= 1,
ecutwfc = 30
ecutrho = 400
occupations = 'smearing'
smearing = 'mv'
degauss = 0.02
/
&electrons
conv_thr = 1.D-5
/
&ions
/
ATOMIC_SPECIES F 18.9984 F.pbe-n-van_ak.UPF
ATOMIC_POSITIONS crystal
F 0.000000000 0.000000000 0.000000000
F 0.500000000 0.500000000 0.500000000
F 0.250000000 0.500000000 0.000000000
F 0.750000000 0.500000000 0.000000000
F 0.000000000 0.250000000 0.500000000
F 0.000000000 0.750000000 0.500000000
F 0.500000000 0.000000000 0.250000000
F 0.500000000 0.000000000 0.750000000
K_POINTS automatic 6 6 6 1 1 1
Thank you in advance
Valeria Martin
DAEE-Bariloche Atomic Center-CNEA
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