Dear Omamuyovwi Akemu,
Please try breaking the symmetry, even slightly, in the top-most layer;
the symmetry analysis apparently does not take into account the fixed
coordinates. So initially the code thinks that the two surfaces are
identical, but after the relaxation only the top-most layer is moved,
making it different by symmetry from the other surface. I usually displace
the surface layer atoms vertically just so much that the possible
symmetries along the surface normal are broken.
Or maybe this is not your problem...
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 23 Jun 2016, Omamuyovwi Akemu wrote:
Dear QE User,
I'm having trouble trying to relax the (100) surface of Mo.
I will be grateful if someone can help or give me a hint on how to fix this
problem.
Thanks you all.
Below is my input file:
&CONTROL
calculation = "relax",
prefix = "Mo"
pseudo_dir = "/home/omamu/QE/espresso-5.0.1/pseudo",
outdir = "./tmp",
/
&SYSTEM
ibrav = 6,
celldm(1) = 5.952639665D0,
celldm(3) = 10.499999999D0,
nat = 15,
ntyp = 1,
ecutwfc = 32.D0,
ecutrho = 320.D0,
occupations = "smearing",
smearing = "m-v",
degauss = 0.02D0,
/
&ELECTRONS
conv_thr = 1.D-8,
mixing_beta = 0.3D0,
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Mo 95.94 Mo.pw91-n-van.UPF
ATOMIC_POSITIONS
Mo 0.0000 0.0000 0.000 0 0 0
Mo 0.5000 0.5000 0.500 0 0 0
Mo 0.0000 0.0000 1.000 0 0 0
Mo 0.5000 0.5000 1.500 0 0 0
Mo 0.0000 0.0000 2.000 0 0 0
Mo 0.5000 0.5000 2.500 0 0 0
Mo 0.0000 0.0000 3.000 0 0 0
Mo 0.5000 0.5000 3.500 1 1 1
Mo 0.0000 0.0000 4.000 1 1 1
Mo 0.5000 0.5000 4.500 1 1 1
Mo 0.0000 0.0000 5.000 1 1 1
Mo 0.5000 0.5000 5.500 1 1 1
Mo 0.0000 0.0000 6.000 1 1 1
Mo 0.5000 0.5000 6.500 1 1 1
Mo 0.0000 0.0000 7.000 1 1 1
K_POINTS automatic
10 10 1 0 0 0
The error report is :
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -438.7514973224 Ry
new trust radius = 0.0549563359 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (alat)
Mo 0.000000000 0.000000000 0.000000000 0 0 0
Mo 0.500000000 0.500000000 0.500000000 0 0 0
Mo 0.000000000 0.000000000 1.000000000 0 0 0
Mo 0.500000000 0.500000000 1.500000000 0 0 0
Mo 0.000000000 0.000000000 2.000000000 0 0 0
Mo 0.500000000 0.500000000 2.500000000 0 0 0
Mo 0.000000000 0.000000000 3.000000000 0 0 0
Mo 0.500000000 0.500000000 3.500000000
Mo 0.000000000 0.000000000 4.000135262
Mo 0.500000000 0.500000000 4.500756431
Mo 0.000000000 0.000000000 4.999615948
Mo 0.500000000 0.500000000 5.500355304
Mo 0.000000000 0.000000000 6.000329230
Mo 0.500000000 0.500000000 6.509232263
Mo 0.000000000 0.000000000 6.993885956
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine checkallsym (1):
some of the original symmetry operations not satisfied
Jolayemi Omamuyovwi Rita
?? ?
Research Student
University of Benin
Nigeria.
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