[Pw_forum] Iron surface Molecular Dynamics

[Vincenzo Verdolino]

Dear all,

I am dealing with Iron surface catalyst and I'm trying to run MD simulation
with cp.x

Here is My Input file

 &control
    pseudo_dir = '/cluster/home/chab/verdoliv/espresso/pseudo/',
    outdir='/cluster/work/scr1/verdoliv/Initial_wavefunction_min/output'
    prefix='Initial_wavefunction_min',
    title=Initial_wavefunction_min,
    calculation='cp',
    restart_mode = 'from_scratch',
    nstep  = 50,
    iprint = 10,
    isave  = 100,
    tstress = .FALSE.,
    tprnfor = .TRUE.,
    dt    = 4.0d0,
    etot_conv_thr = 1.d-9,
    ekin_conv_thr = 1.d-4,
    ndr = 50
    ndw = 51,
 /
 &system
    ibrav=  8,
    C=38.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0, cosBC=0.0,
    nat= 50,
    ntyp= 2,
    ecutwfc = 80.0, ecutrho = 640.0,
    smearing='cs',
    occupations='ensemble',
    nbnd = 550,
    nspin=1,
    nr1b=24, nr2b=24, nr3b=24,
 /
 &electrons
             orthogonalization = 'ortho',
             startingwfc = 'random',
             electron_dynamics = 'sd',
             ampre = 0.02,
             tcg = .true.,
             passop= 0.3,
             maxiter = 250,
             emass = 300,
             emass_cutoff = 3.00,
             conv_thr=1.d-6
             n_inner = 2,
             lambda_cold = 0.03,
             niter_cold_restart = 2,
 /
 &IONS
  ion_dynamics = 'none',
  ion_temperature = 'not_controlled',
 /
ATOMIC_SPECIES
ATOMIC_SPECIES
 Fe  1.  Fe.pw91-sp-van_ak.UPF
 N   1.  N.pw91-van_ak.UPF
ATOMIC_POSITIONS angstrom
Fe      3.517670906   2.029585846   0.473063369
Fe      3.517670906   6.078055744   0.473063369
Fe      0.010178272   0.000000000   0.479139716
Fe      0.010074125   4.053800000   0.476810499
Fe      4.689525652   0.000000000   1.143911287
Fe      4.690724988   4.053800000   1.146913875
Fe      1.178101394   2.026148930   1.147504081
Fe      1.178101394   6.081492660   1.147504081
...
...
N        2.348065911   4.053800000  10.444508962
N        2.349799703   4.053800000  11.564212110

----------------------------------------------------------------------------

The output file says


 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
 cg_sub: missed minimum, case 3, iteration           2
 cg_sub: missed minimum, case 3, iteration           3
 cg_sub: missed minimum, case 1, iteration           5
 cg_sub: missed minimum, case 1, iteration           8
 cg_sub: missed minimum, case 1, iteration          10
 cg_sub: missed minimum, case 1, iteration          11
 cg_sub: missed minimum, case 1, iteration          13
 cg_sub: missed minimum, case 1, iteration          14
 cg_sub: missed minimum, case 1, iteration          16
 cg_sub: missed minimum, case 1, iteration          18
 cg_sub: missed minimum, case 1, iteration          20
 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 1, iteration          23
 cg_sub: missed minimum, case 1, iteration          25
 cg_sub: missed minimum, case 1, iteration          27
 cg_sub: missed minimum, case 1, iteration          28
 cg_sub: missed minimum, case 1, iteration          30
 cg_sub: missed minimum, case 1, iteration          32
 cg_sub: missed minimum, case 1, iteration          34


Could any of you give my hints on this field?

Thanks in advance

Vincenzo
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