Dear Gabriele, Thank you in advance for your reply.
Best, Raha On Wed, Dec 24, 2014 at 2:36 PM, Gabriele Sclauzero < [email protected]> wrote: > > Please try to increase slightly ewind (set it to 3-4 eV), and surely you > need to decrease epsproj to something between 10^-5 and 10^-6. You should > in principle check how the solution converges with those parameters. They > influence the choice of the 2d basis set (i.e., confront n2d with > ngper*npol as you change those parameters). > > HTH > > GS > > Hi, > > I am doing a transmission calculation for a molecular wire, but I get an > error when I doing it. > > Could anyone kindly help me? > > error: > > ngper, shell number = 1473 168 > ngper, ngper*npol, n2d = 1473 2946 328 > --- E-Ef = 3.0000000 k = 0.0000000 0.0000000 > --- ie = 1 ik = 1 > Nchannels of the left tip = 2 > Right moving states: > k1(2pi/a) k2(2pi/a) E-Ef (eV) > 0.1633443 -0.0000000 3.0000000 > 0.2266696 -0.0000000 3.0000000 > Left moving states: > k1(2pi/a) k2(2pi/a) E-Ef (eV) > -0.1632933 -0.0000000 3.0000000 > -0.2267428 -0.0000000 3.0000000 > > to transmit > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine transmit (34): > problems with the linear system > > mu input: > > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='mw', > tprnfor = .true. > pseudo_dir = '/home/khalili/espresso-5.1/pseudo', > outdir='./' > / > &system > ibrav= 0, celldm(1)=4.5, > nat= 24, ntyp= 5, > ecutwfc = 45, > ecutrho = 500, > occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01 > lspinorb=.true. > noncolin = .true. > / > &electrons > diagonalization='david' > electron_maxstep = 500, > mixing_mode = 'plain' > mixing_beta = 0.6 > conv_thr = 1.0d-7 > / > ATOMIC_SPECIES > C 12.0107 C.pz-rrkjus.UPF > H 1.0 H.pz-rrkjus.UPF > N 14.0067 N.pz-rrkjus.UPF > S 32.065 S.pz-n-rrkjus_psl.0.1.UPF > Au 196.966 Au.rel-pz-dn-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS {angstrom} > N -0.353885581 -0.284530022 9.162225589 > C -0.281708039 1.038485778 9.315183662 > N -0.022776117 1.703055915 10.458923909 > C 0.075422399 0.923947533 11.506837715 > C -0.001416426 -0.482408098 11.482010936 > C -0.204711524 -1.072155864 10.210377760 > N -0.258687676 -2.391631349 10.077810212 > H -0.161415486 -2.984008141 10.898364819 > H -0.428159859 -2.790814768 9.158725471 > N 0.175939828 -1.012146204 12.687653784 > C 0.409994429 0.022569581 13.509380042 > N 0.322592635 1.213066330 12.817588267 > H 0.495699180 2.134366675 13.215223866 > S 1.014669480 -0.259337326 15.065655567 > S -0.649524699 2.087736257 7.994874608 > Au 0.432081833 0.894194978 16.910713462 > Au -0.571024380 1.058278724 6.000617954 > Au -0.000000000 -0.441406607 19.131983492 > Au 0.000000000 2.229796563 19.131983492 > Au -0.000000000 -0.441406607 3.779347924 > Au 0.000000000 2.229796563 3.779347924 > Au 0.000000000 -1.661486286 1.513165648 > Au 0.000000000 3.449876242 1.513165648 > Au 0.000000000 0.894194978 1.513165648 > CELL_PARAMETERS > 4.5 0.0 0.0 > 0.0 4.5 0.0 > 0.0 0.0 9.333103959 > K_POINTS {Automatic} > 1 1 4 1 1 1 > > %%%%%%%%%%%% > &INPUTCOND > outdir = './', > prefixt = 'mw', > tran_file = 'trans.mw', > ikind = 1, > energy0 = 3.d0, > denergy=-0.01d0, > ewind=1.d0, > epsproj=1.d-3, > nz1 = 1, > / > 1 > 0.0 0.0 1.0 > 500 > > %%%%%%%%%%%%%%%% > > > -- > Khadije Khalili > Ph.D Student of Solid-State Physics > Department of Physics > University of Mazandaran > Babolsar, Iran > [email protected] > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > Dr. Gabriele Sclauzero > Materials Theory (D_MATL) > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Zürich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > [email protected] > www.theory.mat.ethz.ch/people/postdocs/gsclauze > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran [email protected]
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