Im sure from my electrodes. They are just big electrodes. But I dont know where the unitcell comes from which appeared before the last line of output.
Because my unitcell of electrode is %block LatticeVectors 20.000000000 0.00000000 0.00000000 0.000000000 13.56491135 0.00000000 0.000000000 0.00000000 23.49511565 %endblock LatticeVectors and my unitcell of scatter part is %block LatticeVectors 20.000000000 0.00000000 0.00000000 0.000000000 13.56491135 0.00000000 0.000000000 0.00000000 70.48534695 %endblock LatticeVectors These are not same as the last lines of output ?? On Mon, Jul 27, 2015 at 11:27 PM, Nick Papior <[email protected]> wrote: > That seems like an extremely large electrode, I would guess you setup the > calculation incorrectly. > > 2015-07-27 20:11 GMT+00:00 Fadil Iyikanat <[email protected]>: > >> Hi all. I am doing transiesta calculation. My sistem is a little big. My >> eletrode and scattering regions consist of 114 and 342 atoms respectively. >> I dont have any problem in the electrode calculation and when i start the >> scattering calculation it is completing usual siesta electronic calculation >> without any problem. However when it starts the transiesta calculation the >> program stops with the below error. >> >> ----- DISTRIBUTION OF ENERGY POINTS AMONG PROCESSORS ----- >> Node Point Part Read-ins ZEnergy Weight >> 0 1 N 43 0.00000 0.00199 0.00000 -0.00398 >> 1 1 N 43 0.00000 0.00597 0.00000 -0.00398 >> 2 1 N 43 0.00000 0.00995 0.00000 -0.00398 >> 3 1 N 43 0.01404 0.01194 0.00000 0.00000 >> 4 1 N 43 0.00906 0.01194 0.00000 0.00000 >> 5 1 N 43 0.00549 0.01194 0.00000 0.00000 >> 6 1 N 43 0.00277 0.01194 0.00003 0.00000 >> 7 1 N 43 0.00073 0.01194 0.00043 0.00000 >> 8 1 N 43 -0.00095 0.01194 0.00136 0.00000 >> 9 1 N 43 -0.00263 0.01194 0.00165 0.00000 >> 10 1 N 43 -0.00421 0.01194 0.00143 0.00000 >> 11 1 N 43 -0.00543 0.01194 0.00099 0.00000 >> 12 1 N 43 -0.00616 0.01194 0.00045 0.00000 >> 13 1 N 43 -0.00640 0.01728 0.00022 -0.01371 >> 14 1 N 43 -0.00700 0.04003 0.00116 -0.03176 >> 15 1 N 43 -0.00923 0.08066 0.00363 -0.04940 >> 16 1 N 43 -0.01504 0.13857 0.00842 -0.06624 >> 17 1 N 43 -0.02704 0.21269 0.01611 -0.08172 >> 18 1 N 43 -0.04837 0.30133 0.02712 -0.09515 >> 19 1 N 43 -0.08241 0.40202 0.04152 -0.10567 >> 20 1 N 43 -0.13245 0.51139 0.05904 -0.11236 >> 21 1 N 43 -0.20132 0.62515 0.07903 -0.11431 >> 22 1 N 43 -0.29098 0.73819 0.10042 -0.11081 >> 23 1 N 43 -0.40216 0.84481 0.12183 -0.10144 >> 24 1 N 43 -0.53411 0.93911 0.14167 -0.08621 >> 25 1 N 43 -0.68443 1.01546 0.15831 -0.06566 >> 26 1 N 43 -0.84917 1.06901 0.17029 -0.04085 >> 27 1 N 43 -1.02308 1.09623 0.17650 -0.01329 >> 28 1 N 43 -1.20003 1.09527 0.17634 0.01520 >> 29 1 N 43 -1.37363 1.06616 0.16983 0.04270 >> 30 1 N 43 -1.53778 1.01082 0.15759 0.06738 >> 31 1 N 43 -1.68726 0.93285 0.14072 0.08774 >> 32 1 N 43 -1.81818 0.83712 0.12072 0.10276 >> 33 1 N 43 -1.92820 0.72930 0.09921 0.11190 >> 34 1 N 43 -2.01662 0.61529 0.07778 0.11516 >> 35 1 N 43 -2.08425 0.50079 0.05782 0.11299 >> 36 1 N 43 -2.13310 0.39088 0.04037 0.10611 >> 37 1 N 43 -2.16605 0.28983 0.02608 0.09544 >> 38 1 N 43 -2.18642 0.20096 0.01523 0.08189 >> 39 1 N 43 -2.19761 0.12672 0.00770 0.06632 >> 40 1 N 43 -2.20279 0.06875 0.00310 0.04944 >> 41 1 N 43 -2.20458 0.02810 0.00081 0.03177 >> 42 1 N 43 -2.20493 0.00535 0.00007 0.01371 >> 43 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 44 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 45 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 46 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 47 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 48 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 49 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 50 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 51 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 52 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 53 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 54 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 55 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 56 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 57 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 58 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 59 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 60 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 61 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 62 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> 63 1 N 43 -2.20493 0.00535 0.00000 0.00000 >> >> Total no. points: 64 >> Total no. points to read: 43 43 >> ---------------------------------------------------------- >> Begin LEFT >> unit cell: >> 26.4562 0.0000 0.0000 >> 0.0000 25.6340 0.0000 >> 0.0000 0.0000 44.3994 >> APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) >> >> My system has 64 CPU and 72 GB ram. >> >> Could anyone help me to solve this problem? >> Best regards >> -- >> >> >> >> >> >> >> *Fadıl İYİKANATIzmir Institute of TechnologyGulbahce CampusFaculty of >> Science Department of Physics35430 Urla Izmir TurkeyPhone: +90 232 750 7691 >> <%2B90%20232%20750%207691>Fax : +90 (232) 750 7707 >> <%2B90%20%28232%29%20750%207707>* >> > > > > -- > Kind regards Nick > -- *Fadıl İYİKANATIzmir Institute of TechnologyGulbahce CampusFaculty of Science Department of Physics35430 Urla Izmir TurkeyPhone: +90 232 750 7691Fax : +90 (232) 750 7707*
