The right electrode atoms are not equal to the equivalent electrode atoms found in the device region. Hence, you have an inconsistency in your setup. Check that your atomic basis sets are the same in electrode and device calculation.
2015-10-27 4:37 GMT+01:00 azar ostovan <[email protected]>: > Dear transiesta users > > When I run transiesta calculation, facing with this error > > Got RIGHT Electrode GF > > Done > > ERROR: lastoR,NGR2 0 13 26 > 39 52 57 62 75 88 > 101 114 127 140 153 166 > 171 176 189 202 215 228 > 241 254 267 280 285 290 > 303 316 329 342 355 368 > 381 394 399 404 417 430 > 443 456 469 482 495 508 > 513 518 531 544 557 570 65 > > ERROR: Unexpected no. orbs. in R elec. > > What is the wrong with my fdf. > > Please help me > > Kind regards > Azar ostovan > -- Kind regards Nick
