You must not have an electronic temperature of zero... You need _some_ smearing of the DOS.
2015-06-05 10:45 GMT+02:00 Nadia Salami <[email protected]>: > 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 >> > > -- Kind regards Nick
