My system is 2 dimensional monolayer and i used 20 ang vacuum space. And my system requires a little big electrodes.
Firstly i was thinking program stops due to the lack of memory. Then i decreased the vacuum space to 14 ang and i closed spinpoarization. However i get exactly the same error. How can i be sure whether the program stops due to the lack of memory or not. Moreover, why i get completely different unitcell before the program stop. Thanks and regards On Tue, Jul 28, 2015 at 1:14 AM, Nick Papior <[email protected]> wrote: > I would assume your electrode is too big to do self energy calculations > with. > > And I still think you have setup the electrode erroneously, an electrode > of depth >20 Å seems like you are doing something very wrong, that would > correspond to something like an abcdef stacking, at least. > > -- > > Kind regards Nick Papior > On 27 Jul 2015 23:00, "Fadil Iyikanat" <[email protected]> wrote: > >> 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 7691 >> <%2B90%20232%20750%207691>Fax : +90 (232) 750 7707 >> <%2B90%20%28232%29%20750%207707>* >> > -- *Fadıl İYİKANATIzmir Institute of TechnologyGulbahce CampusFaculty of Science Department of Physics35430 Urla Izmir TurkeyPhone: +90 232 750 7691Fax : +90 (232) 750 7707*
