[Pw_forum] ERROR PROBLEM WITH SURFACE RELAXATION
Omamuyovwi Akemu
omamuyovwiakemu at yahoo.com
Thu Jun 23 18:25:05 CEST 2016
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 StudentUniversity of BeninNigeria.
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