Dear Raha. What is your system? It does not seem to be correct to me ... Look at examples at my home page, for examples, how to run pwcond. regards, Alexander
2014-12-24 11:52 GMT+01:00 raha khalili <[email protected]>: > > 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] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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