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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130508/7e36d3ce/attachment.html