On Tue, 2006-02-14 at 16:07 +0100, Gabriel Aut?s wrote: > Hi, > > I try to calculate the transmission of a monoatomic iron wire with > pwcond.x (following example12 Alwire). > But the band structure I get from pwcond.x is different from the one > obtained with pw.x, which leads to a wrong transmission curve. > Actually, the (dxy/dx?-y?) and the (dxz/dyz) bands are shifted of a few eV > by the pwcond.x calculation. > > Any idea why this happens? > > > Maybe I made a mistake in my input: > *input file for pw.x: > ============================================================== > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir= '/home/gautes/SOFTWARE/pseudo/', > outdir='/home/gautes/WORK/espresso/Tmp' > prefix='fe_wire' > / > &system > ibrav = 6, > celldm(1) =30.0, > celldm(3) =0.143333333, > nat= 1, > ntyp= 1, > nspin= 1, > ecutwfc= 25.0, > ecutrho= 150.0 > occupations='smearing', > smearing='methfessel-paxton', > degauss=0.01 > / > &electrons > conv_thr = 1.0e-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Fe 55.847 Fe_us_gga_d2.1.8.pseudo.UPF > ATOMIC_POSITIONS > Fe 0.0 0.0 0.000 > K_POINTS (automatic) > 1 1 100 0 0 0 > ==================================================================== > > > *input file for pwcond.x: > ==================================================================== > &inputcond > outdir='/home/gautes/WORK/espresso/Tmp/', > prefixl='fe_wire', > prefixs='fe_wire', > tran_file='trans.fewire', > ikind=1, > energy0=5.0d0, > denergy=-0.1d0,
> ewind=1.d0, > epsproj=1.d-3, > nz1 = 1 Most probably the calculation is not converged with respect to these three parameters. Try increasing ewind, decreasing epsproj and increasing nz1. Typical values are ewind=3.d0, epsproj=1.d-6, nz1=5 or 10 Andrea > / > 1 #number of k_perp points > 0.0 0.0 1.0 #kx, ky ,weight > 100 > ================================================================= > > thanks > -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
