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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