Dear Nick, .fdf file is attached. Thanks in advance, On Fri, Jun 5, 2015 at 1:05 PM, Nick Papior Andersen <[email protected]> wrote:
> Provide your fdf... > > 2015-06-05 10:28 GMT+02:00 Nadia Salami <[email protected]>: > >> Dear transiesta users, >> >> Following output appears in the transiesta calculation in the parallel mode. >> >> Siesta-3.2 is used. >> >> >> ************************ >> * TRANSIESTA BEGIN * >> ************************ >> contour: Residuals: >> contour: 0.00000 0.00000 0.000000000 0.000000000 1 >> contour: 0.00000 0.00000 0.000000000 0.000000000 2 >> contour: 0.00000 0.00000 0.000000000 0.000000000 3 >> contour: 0.00000 0.00000 0.000000000 0.000000000 4 >> contour: 0.00000 0.00000 0.000000000 0.000000000 5 >> contour: 0.00000 0.00000 0.000000000 0.000000000 6 >> contour: Fermi Line: >> contour: 0.00000 0.00000 -0.000000000 -0.000000000 1 >> contour: 0.00000 0.00000 -0.000000000 -0.000000000 2 >> contour: 0.00000 0.00000 -0.000000000 -0.000000000 3 >> contour: 0.00000 0.00000 -0.000000000 -0.000000000 4 >> contour: 0.00000 0.00000 -0.000000000 -0.000000000 5 >> contour: 0.00000 0.00000 -0.000000000 -0.000000000 6 >> contour: Circle: >> contour: -0.00003 0.00695 NaN NaN 1 >> contour: -0.00072 0.03646 NaN NaN 2 >> contour: -0.00432 0.08894 NaN NaN 3 >> contour: -0.01458 0.16305 NaN NaN 4 >> contour: -0.03648 0.25631 NaN NaN 5 >> contour: -0.07549 0.36471 NaN NaN 6 >> contour: -0.13682 0.48238 NaN NaN 7 >> contour: -0.22443 0.60167 NaN NaN 8 >> contour: -0.34004 0.71357 NaN NaN 9 >> contour: -0.48241 0.80851 NaN NaN 10 >> contour: -0.64704 0.87763 NaN NaN 11 >> contour: -0.82644 0.91408 NaN NaN 12 >> contour: -1.01101 0.91408 NaN NaN 13 >> contour: -1.19041 0.87763 NaN NaN 14 >> contour: -1.35504 0.80851 NaN NaN 15 >> contour: -1.49741 0.71357 NaN NaN 16 >> contour: -1.61302 0.60167 NaN NaN 17 >> contour: -1.70063 0.48238 NaN NaN 18 >> contour: -1.76196 0.36471 NaN NaN 19 >> contour: -1.80097 0.25631 NaN NaN 20 >> contour: -1.82287 0.16305 NaN NaN 21 >> contour: -1.83313 0.08894 NaN NaN 22 >> contour: -1.83673 0.03646 NaN NaN 23 >> contour: -1.83742 0.00695 NaN NaN 24 >> 36 energy points >> 36 36 >> ----- DISTRIBUTION OF ENERGY POINTS AMONG PROCESSORS ----- >> Node Point Part Read-ins ZEnergy Weight >> 0 1 N 4 0.00000 0.00000 -0.00000 -0.00000 >> 1 1 N 4 0.00000 0.00000 -0.00000 -0.00000 >> 2 1 N 4 0.00000 0.00000 -0.00000 -0.00000 >> 3 1 N 4 0.00000 0.00000 -0.00000 -0.00000 >> 0 2 N 4 0.00000 0.00000 -0.00000 -0.00000 >> 1 2 N 4 0.00000 0.00000 -0.00000 -0.00000 >> 2 2 N 4 0.00000 0.00000 0.00000 0.00000 >> 3 2 N 4 0.00000 0.00000 0.00000 0.00000 >> 0 3 N 4 0.00000 0.00000 0.00000 0.00000 >> 1 3 N 4 0.00000 0.00000 0.00000 0.00000 >> 2 3 N 4 0.00000 0.00000 0.00000 0.00000 >> 3 3 N 4 0.00000 0.00000 0.00000 0.00000 >> 0 4 N 4 -0.00003 0.00695 NaN NaN >> 1 4 N 4 -0.00072 0.03646 NaN NaN >> 2 4 N 4 -0.00432 0.08894 NaN NaN >> 3 4 N 4 -0.01458 0.16305 NaN NaN >> 0 5 N 4 -0.03648 0.25631 NaN NaN >> 1 5 N 4 -0.07549 0.36471 NaN NaN >> 2 5 N 4 -0.13682 0.48238 NaN NaN >> 3 5 N 4 -0.22443 0.60167 NaN NaN >> 0 6 N 4 -0.34004 0.71357 NaN NaN >> 1 6 N 4 -0.48241 0.80851 NaN NaN >> 2 6 N 4 -0.64704 0.87763 NaN NaN >> 3 6 N 4 -0.82644 0.91408 NaN NaN >> 0 7 N 4 -1.01101 0.91408 NaN NaN >> 1 7 N 4 -1.19041 0.87763 NaN NaN >> 2 7 N 4 -1.35504 0.80851 NaN NaN >> 3 7 N 4 -1.49741 0.71357 NaN NaN >> 0 8 N 4 -1.61302 0.60167 NaN NaN >> 1 8 N 4 -1.70063 0.48238 NaN NaN >> 2 8 N 4 -1.76196 0.36471 NaN NaN >> 3 8 N 4 -1.80097 0.25631 NaN NaN >> 0 9 N 4 -1.82287 0.16305 NaN NaN >> 1 9 N 4 -1.83313 0.08894 NaN NaN >> 2 9 N 4 -1.83673 0.03646 NaN NaN >> 3 9 N 4 -1.83742 0.00695 NaN NaN >> Total no. points: 36 >> Total no. points to read: 36 36 >> ---------------------------------------------------------- >> Begin LEFT >> unit cell: >> 37.7945 0.0000 0.0000 >> 0.0000 30.2290 0.0000 >> 0.0000 0.0000 20.9983 >> Size: 291600 >> Left.GF already exist, will be overwritten! >> Efermi: 0.0000000000000000 >> GF: Spin number -> 1 >> Got LEFT Electrode GF >> Done >> Begin RIGHT >> unit cell: >> 37.7945 0.0000 0.0000 >> 0.0000 30.2290 0.0000 >> 0.0000 0.0000 20.9983 >> Size: 291600 >> Right.GF already exist, will be overwritten! >> Efermi: -0.0000000000000000 >> GF: Spin number -> 1 >> Got RIGHT Electrode GF >> Done >> L-ELEC: lastoL: 0 9 18 27 >> 36 45 54 63 72 81 90 >> 99 108 117 126 135 144 >> 153 162 171 180 189 198 207 >> 216 225 234 243 252 261 >> 270 279 288 297 306 315 >> 324 333 342 351 360 369 378 >> 387 396 405 414 423 432 >> 441 450 459 468 477 486 >> 495 504 513 522 531 540 >> R-ELEC: lastoR: 0 9 18 27 >> 36 45 54 63 72 81 90 >> 99 108 117 126 135 144 >> 153 162 171 180 189 198 207 >> 216 225 234 243 252 261 >> 270 279 288 297 306 315 >> 324 333 342 351 360 369 378 >> 387 396 405 414 423 432 >> 441 450 459 468 477 486 >> 495 504 513 522 531 540 >> TRANSIESTA: Initializing lists >> From SIESTA: Efermi= -3.889 >> qc0 : 0.000 >> qcn0 : 725.892 >> nou,NGL,NGR: 1890 540 540 >> TranSiesta: Qsol,Qtot: NaN 1260.000 1.000 >> >> >> >> and I have faced to the following error in the terminal. >> >> mpirun noticed that process rank 0 with PID 5436 on node salami-desktop >> exited on signal 11 (Segmentation fault). >> -------------------------------------------------------------------------- >> >> real 59m41.908s >> user 219m22.759s >> sys 0m27.482s >> >> >> >> I don' know what's the matter, and any comments and advice will be >> appreciated. >> Best, >> >> Nadia Salami >> >> > > > -- > Kind regards Nick >
scat_z.fdf
Description: Binary data
