Dear Giuseppe, Thanks for your enail. I've actually optimized several iron surfaces and settings in pw.x but moving on cp.x and ensamble-DFT I had to change many things such as pseudopotential (here i need a GC PP). If this is important I can paste here one of the pw.x relaxation input file. I did also managed to to spinpolarized finding ferromagnetic fundamental state. I agree the other option would be BO MD but I am wondering if that is not gonna take forever...plus i would eventualy scale up fron 50 atoms to a slab as big as 200
Vincenzo Sent from my iPhone On 08/mag/2013, at 17:36, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Vincenzo > Before discussing your setup, I note that you are using the ensemble-DFT > approach implemented in cp.x. I suspect (but perhaps I may be wrong), that it > cannot be used to propagate ions in a proper (NVT, NPT, ...) molecular > dynamics simulation, but only to optimize structures through damped molecular > dynamics. Have you tried first to optimize your system by using pw.x instead > of cp.x, and some smearing scheme to deal with metallic systems? You could > eventually consider (especially if there are no H atoms involved) a > Born-Oppenheimer MD with pw.x as a good solution... > HTH > Giuseppe > > On Wednesday 08 May 2013 16:00:01 Vincenzo Verdolino wrote: >> 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 > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum