[Pw_forum] Questions on mg bulk calculation!

[Adrain Zhou]

Dear all,
 
When I perform a test on Mg bulk. I met the following problems,
 
1. Symmetry operation is not allowed.
     warning: symmetry operation #  2 not allowed.   fractional translation:
      -0.3333333  0.3333333 -0.5000000  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
      -0.3333334  0.3333333  0.5000000  in crystal coordinates
     ..........
2. Convergence problem of eigenvectors. The energy seems okay!
  iteration #  6     ecut=    40.00 ryd     beta=0.50
     Davidson diagonalization (with overlap)
   WARNING:     1 eigenvalues not converged
 warning :   1 eigenvectors not converged after   1 attemps
     ethr =  4.45E-08,  avg # of iterations =  6.5
     total energy              =   -12.70531131 ryd
     estimated scf accuracy    <     0.00000049 ryd
 
Can anyone tell me how to resolve this problem? I also attach the input file. I do appreciate your help on checking my input file.
 
 &control
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir='./',
    outdir='./scratch/',
    prefix='mg',
    tprnfor=.true., tstress=.true.,
    iprint=100,
    ltaucry=.true.,
    verbosity='high',
/
&system
    ibrav=4, celldm(1)=6.064889441529015811344786338, celldm(3)=1.62351218296254751666,
    nat=2, ntyp=1, nbnd=4,
    nspin=1,
    ecutwfc=40.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
/
&electrons
    conv_thr=1.0e-08,
    mixing_mode='plain', mixing_beta=0.5,
    diagonalization='david',
    startingpot='atomic', startingwfc='atomic',
/
ATOMIC_SPECIES
    Mg  24.30 mg_blyp
ATOMIC_POSITIONS CRYSTAL
Mg       0.0000000        0.0000000       0.000000
Mg       0.3333333        0.6666667       0.500000
K_POINTS AUTOMATIC
10 10 10 1 1 1
 
Many thanks in advance!
Regards,
Adrain


 



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