Dear Guangping Zhang, The error you are finding is related to the TS.ComplexContour.NLine option. This part of the contour (the length of it) will depend only on the value of the electronic temperature: the lower the temperature, the shorter it is. This part of the contour, in the present version of TranSIESTA, uses some tabulated values (abcissas and weights) that are not generated "on the fly", and the maximum number of points that can be used is 11. For the bias part you can use any number of points. So, change the TS.ComplexContour.NLine from 16 to (max) 11, and it should work.
Best regards, Frederico. Guangping Zhang wrote: > Dear users and developers: > I am very sorry to put up this questions again!I hope anyone can > help me out! > I calculated one task using transiesta ,but it ended at this place > with the error message '*ERROR in Contour: No. points in gaufermi not > valid*' : > ---------- > siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) > siesta: 1 -124132.9010 -124132.9010 -124132.9010 0.0072 -3.5247 > timer: Routine,Calls,Time,% = IterSCF 1 2230.163 99.18 > elaps: Routine,Calls,Wall,% = IterSCF 1 1009.291 99.24 > siesta: 2 -124132.8951 -124132.8951 -124132.8951 0.0354 -3.5260 > siesta: 3 -124132.9013 -124132.9013 -124132.9013 0.0006 -3.5250 > siesta: 4 -124132.9013 -124132.9013 -124132.9013 0.0002 -3.5250 > siesta: 5 -124132.9013 -124132.9013 -124132.9013 0.0002 -3.5249 > siesta: 6 -124132.9012 -124132.9012 -124132.9012 0.0001 -3.5250 > ************************ > * TRANSIESTA BEGIN * > ************************ > Left equilibrium: > contour: Residuals: > contour: 0.03675 0.00597 0.000000000 0.011938487 1 > contour: 0.03675 0.01791 0.000000000 0.011938487 2 > contour: 0.03675 0.02985 0.000000000 0.011938487 3 > contour: 0.03675 0.04178 0.000000000 0.011938487 4 > contour: 0.03675 0.05372 0.000000000 0.011938487 5 > contour: 0.03675 0.06566 0.000000000 0.011938487 6 > contour: 0.03675 0.07760 0.000000000 0.011938487 7 > contour: 0.03675 0.08954 0.000000000 0.011938487 8 > contour: 0.03675 0.10148 0.000000000 0.011938487 9 > contour: 0.03675 0.11342 0.000000000 0.011938487 10 > contour: 0.03675 0.12535 0.000000000 0.011938487 11 > contour: 0.03675 0.13729 0.000000000 0.011938487 12 > contour: 0.03675 0.14923 0.000000000 0.011938487 13 > contour: 0.03675 0.16117 0.000000000 0.011938487 14 > contour: 0.03675 0.17311 0.000000000 0.011938487 15 > contour: 0.03675 0.18505 0.000000000 0.011938487 16 > contour: Fermi Line: > *ERROR in Contour: No. points in gaufermi not valid > ERROR in Contour: No. points in gaufermi not valid > ERROR in Contour: No. points in gaufermi not valid* > ------------------- > Then I changed the TS.BiasContour.Method from default GaussFermi to > Sommerfeld, the error yet the same! > Then I changed back TS.BiasContour.Method to GaussFermi,and changed > TS.ComplexContour.NLine from 16 to 6 the default one!But come the error > message 'too few points along the real axes ',then I changed to 10??this > time the code end with this place and new error message: > ------------- > siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) > siesta: 1 -124132.9012 -124132.9012 -124132.9012 0.0039 -3.5250 > timer: Routine,Calls,Time,% = IterSCF 1 2209.534 99.18 > elaps: Routine,Calls,Wall,% = IterSCF 1 1020.201 99.19 > siesta: 2 -124132.8996 -124132.8996 -124132.8996 0.0190 -3.5244 > siesta: 3 -124132.9012 -124132.9012 -124132.9012 0.0007 -3.5249 > siesta: 4 -124132.9012 -124132.9012 -124132.9012 0.0003 -3.5249 > siesta: 5 -124132.9012 -124132.9012 -124132.9012 0.0002 -3.5249 > siesta: 6 -124132.9013 -124132.9013 -124132.9013 0.0001 -3.5249 > ************************ > * TRANSIESTA BEGIN * > ************************ > Left equilibrium: > contour: Residuals: > contour: 0.03675 0.00597 0.000000000 0.011938487 1 > contour: 0.03675 0.01791 0.000000000 0.011938487 2 > contour: 0.03675 0.02985 0.000000000 0.011938487 3 > contour: 0.03675 0.04178 0.000000000 0.011938487 4 > contour: 0.03675 0.05372 0.000000000 0.011938487 5 > contour: 0.03675 0.06566 0.000000000 0.011938487 6 > contour: 0.03675 0.07760 0.000000000 0.011938487 7 > contour: 0.03675 0.08954 0.000000000 0.011938487 8 > contour: 0.03675 0.10148 0.000000000 0.011938487 9 > contour: 0.03675 0.11342 0.000000000 0.011938487 10 > contour: 0.03675 0.12535 0.000000000 0.011938487 11 > contour: 0.03675 0.13729 0.000000000 0.011938487 12 > contour: 0.03675 0.14923 0.000000000 0.011938487 13 > contour: 0.03675 0.16117 0.000000000 0.011938487 14 > contour: 0.03675 0.17311 0.000000000 0.011938487 15 > contour: 0.03675 0.18505 0.000000000 0.011938487 16 > contour: Fermi Line: > contour: 0.07888 0.19102 0.000000000 0.000000000 1 > contour: 0.06392 0.19102 -0.000000008 0.000000000 2 > contour: 0.05321 0.19102 -0.000001603 0.000000000 3 > contour: 0.04506 0.19102 -0.000087990 0.000000000 4 > contour: 0.03893 0.19102 -0.001280784 0.000000000 5 > contour: 0.03391 0.19102 -0.004072649 0.000000000 6 > contour: 0.02885 0.19102 -0.004948484 0.000000000 7 > contour: 0.02413 0.19102 -0.004283058 0.000000000 8 > contour: 0.02046 0.19102 -0.002983770 0.000000000 9 > contour: 0.01827 0.19102 -0.001342433 0.000000000 10 > contour: Circle: > contour: 0.01444 0.22033 -0.009084967 0.075031246 1 > contour: -0.00476 0.34359 -0.032482608 0.170210513 2 > contour: -0.05878 0.55646 -0.080411788 0.252372106 3 > contour: -0.17590 0.83965 -0.158912813 0.308365070 4 > contour: -0.38539 1.15922 -0.263345861 0.322548312 5 > contour: -0.70568 1.46653 -0.376722063 0.282447233 6 > contour: -1.13310 1.70527 -0.472872005 0.186375655 7 > contour: -1.63666 1.82517 -0.525100263 0.048490651 8 > contour: -2.16305 1.79767 -0.517187756 -0.102948800 9 > contour: -2.65137 1.62594 -0.450874493 -0.234640169 10 > contour: -3.05158 1.34396 -0.345236196 -0.320168582 11 > contour: -3.33810 1.00494 -0.228298279 -0.348236058 12 > contour: -3.51315 0.66528 -0.125911943 -0.323246781 13 > contour: -3.60012 0.37142 -0.053673538 -0.259377884 14 > contour: -3.63166 0.15409 -0.014567624 -0.172668824 15 > contour: -3.63791 0.02950 -0.001216438 -0.075568892 16 > Right equilibrium: > contour: Residuals: > contour: -0.03675 0.00597 0.000000000 0.011938487 1 > contour: -0.03675 0.01791 0.000000000 0.011938487 2 > contour: -0.03675 0.02985 0.000000000 0.011938487 3 > contour: -0.03675 0.04178 0.000000000 0.011938487 4 > contour: -0.03675 0.05372 0.000000000 0.011938487 5 > contour: -0.03675 0.06566 0.000000000 0.011938487 6 > contour: -0.03675 0.07760 0.000000000 0.011938487 7 > contour: -0.03675 0.08954 0.000000000 0.011938487 8 > contour: -0.03675 0.10148 0.000000000 0.011938487 9 > contour: -0.03675 0.11342 0.000000000 0.011938487 10 > contour: -0.03675 0.12535 0.000000000 0.011938487 11 > contour: -0.03675 0.13729 0.000000000 0.011938487 12 > contour: -0.03675 0.14923 0.000000000 0.011938487 13 > contour: -0.03675 0.16117 0.000000000 0.011938487 14 > contour: -0.03675 0.17311 0.000000000 0.011938487 15 > contour: -0.03675 0.18505 0.000000000 0.011938487 16 > contour: Fermi Line: > contour: 0.00538 0.19102 0.000000000 0.000000000 1 > contour: -0.00957 0.19102 -0.000000008 0.000000000 2 > contour: -0.02029 0.19102 -0.000001603 0.000000000 3 > contour: -0.02844 0.19102 -0.000087990 0.000000000 4 > contour: -0.03457 0.19102 -0.001280784 0.000000000 5 > contour: -0.03959 0.19102 -0.004072649 0.000000000 6 > contour: -0.04465 0.19102 -0.004948484 0.000000000 7 > contour: -0.04937 0.19102 -0.004283058 0.000000000 8 > contour: -0.05304 0.19102 -0.002983770 0.000000000 9 > contour: -0.05522 0.19102 -0.001342433 0.000000000 10 > contour: Circle: > contour: -0.05906 0.22033 -0.009084967 0.075031246 1 > contour: -0.07826 0.34359 -0.032482608 0.170210513 2 > contour: -0.13228 0.55646 -0.080411788 0.252372106 3 > contour: -0.24940 0.83965 -0.158912813 0.308365070 4 > contour: -0.45889 1.15922 -0.263345861 0.322548312 5 > contour: -0.77918 1.46653 -0.376722063 0.282447233 6 > contour: -1.20660 1.70527 -0.472872005 0.186375655 7 > contour: -1.71016 1.82517 -0.525100263 0.048490651 8 > contour: -2.23654 1.79767 -0.517187756 -0.102948800 9 > contour: -2.72487 1.62594 -0.450874493 -0.234640169 10 > contour: -3.12508 1.34396 -0.345236196 -0.320168582 11 > contour: -3.41160 1.00494 -0.228298279 -0.348236058 12 > contour: -3.58665 0.66528 -0.125911943 -0.323246781 13 > contour: -3.67362 0.37142 -0.053673538 -0.259377884 14 > contour: -3.70516 0.15409 -0.014567624 -0.172668824 15 > contour: -3.71141 0.02950 -0.001216438 -0.075568892 16 > Real-axis: From EFermiR to EFermiL > Gaussian fermi contour, ngau= 2 > contour: Non-equilibrium: > contour: -0.03967 0.00000 0.001148600 0.000000000 1 > contour: -0.03452 0.00000 0.002858224 0.000000000 2 > contour: -0.03295 0.00000 0.002055672 0.000000000 3 > contour: -0.02636 0.00000 0.008065898 0.000000000 4 > contour: -0.01977 0.00000 0.005902560 0.000000000 5 > contour: -0.01318 0.00000 0.006727030 0.000000000 6 > contour: -0.00659 0.00000 0.006589770 0.000000000 7 > contour: 0.00000 0.00000 0.006589771 0.000000000 8 > contour: 0.00659 0.00000 0.006589770 0.000000000 9 > contour: 0.01318 0.00000 0.006727030 0.000000000 10 > contour: 0.01977 0.00000 0.005902560 0.000000000 11 > contour: 0.02636 0.00000 0.008065898 0.000000000 12 > contour: 0.03295 0.00000 0.002055672 0.000000000 13 > contour: 0.03452 0.00000 0.002858224 0.000000000 14 > contour: 0.03967 0.00000 0.001148600 0.000000000 15 > 99 energy points > 99 42 > ----- DISTRIBUTION OF ENERGY POINTS AMONG PROCESSORS ----- > Node Point Part Read-ins ZEnergy Weight > 0 1 L 3 0.03675 0.00597 0.00000 -0.01194 > 1 1 L 3 0.03675 0.01791 0.00000 -0.01194 > 2 1 L 3 0.03675 0.02985 0.00000 -0.01194 > 0 2 L 3 0.03675 0.04178 0.00000 -0.01194 > 1 2 L 3 0.03675 0.05372 0.00000 -0.01194 > 2 2 L 3 0.03675 0.06566 0.00000 -0.01194 > 0 3 L 3 0.03675 0.07760 0.00000 -0.01194 > 1 3 L 3 0.03675 0.08954 0.00000 -0.01194 > 2 3 L 3 0.03675 0.10148 0.00000 -0.01194 > 0 4 L 3 0.03675 0.11342 0.00000 -0.01194 > 1 4 L 3 0.03675 0.12535 0.00000 -0.01194 > 2 4 L 3 0.03675 0.13729 0.00000 -0.01194 > 0 5 L 3 0.03675 0.14923 0.00000 -0.01194 > 1 5 L 3 0.03675 0.16117 0.00000 -0.01194 > 2 5 L 3 0.03675 0.17311 0.00000 -0.01194 > 0 6 L 3 0.03675 0.18505 0.00000 -0.01194 > 1 6 L 3 0.07888 0.19102 0.00000 0.00000 > 2 6 L 3 0.06392 0.19102 0.00000 0.00000 > 0 7 L 3 0.05321 0.19102 0.00000 0.00000 > 1 7 L 3 0.04506 0.19102 0.00009 0.00000 > 2 7 L 3 0.03893 0.19102 0.00128 0.00000 > 0 8 L 3 0.03391 0.19102 0.00407 0.00000 > 1 8 L 3 0.02885 0.19102 0.00495 0.00000 > 2 8 L 3 0.02413 0.19102 0.00428 0.00000 > 0 9 L 3 0.02046 0.19102 0.00298 0.00000 > 1 9 L 3 0.01827 0.19102 0.00134 0.00000 > 2 9 L 3 0.01444 0.22033 0.00908 -0.07503 > 0 10 L 3 -0.00476 0.34359 0.03248 -0.17021 > 1 10 L 3 -0.05878 0.55646 0.08041 -0.25237 > 2 10 L 3 -0.17590 0.83965 0.15891 -0.30837 > 0 11 L 3 -0.38539 1.15922 0.26335 -0.32255 > 1 11 L 3 -0.70568 1.46653 0.37672 -0.28245 > 2 11 L 3 -1.13310 1.70527 0.47287 -0.18638 > 0 12 L 3 -1.63666 1.82517 0.52510 -0.04849 > 1 12 L 3 -2.16305 1.79767 0.51719 0.10295 > 2 12 L 3 -2.65137 1.62594 0.45087 0.23464 > 0 13 L 3 -3.05158 1.34396 0.34524 0.32017 > 1 13 L 3 -3.33810 1.00494 0.22830 0.34824 > 2 13 L 3 -3.51315 0.66528 0.12591 0.32325 > 0 14 L 3 -3.60012 0.37142 0.05367 0.25938 > 1 14 L 3 -3.63166 0.15409 0.01457 0.17267 > 2 14 L 3 -3.63791 0.02950 0.00122 0.07557 > 0 15 R 3 -0.03675 0.00597 0.00000 -0.01194 > 1 15 R 3 -0.03675 0.01791 0.00000 -0.01194 > 2 15 R 3 -0.03675 0.02985 0.00000 -0.01194 > 0 16 R 3 -0.03675 0.04178 0.00000 -0.01194 > 1 16 R 3 -0.03675 0.05372 0.00000 -0.01194 > 2 16 R 3 -0.03675 0.06566 0.00000 -0.01194 > 0 17 R 3 -0.03675 0.07760 0.00000 -0.01194 > 1 17 R 3 -0.03675 0.08954 0.00000 -0.01194 > 2 17 R 3 -0.03675 0.10148 0.00000 -0.01194 > 0 18 R 3 -0.03675 0.11342 0.00000 -0.01194 > 1 18 R 3 -0.03675 0.12535 0.00000 -0.01194 > 2 18 R 3 -0.03675 0.13729 0.00000 -0.01194 > 0 19 R 3 -0.03675 0.14923 0.00000 -0.01194 > 1 19 R 3 -0.03675 0.16117 0.00000 -0.01194 > 2 19 R 3 -0.03675 0.17311 0.00000 -0.01194 > 0 20 R 3 -0.03675 0.18505 0.00000 -0.01194 > 1 20 R 3 0.00538 0.19102 0.00000 0.00000 > 2 20 R 3 -0.00957 0.19102 0.00000 0.00000 > 0 21 R 3 -0.02029 0.19102 0.00000 0.00000 > 1 21 R 3 -0.02844 0.19102 0.00009 0.00000 > 2 21 R 3 -0.03457 0.19102 0.00128 0.00000 > 0 22 R 3 -0.03959 0.19102 0.00407 0.00000 > 1 22 R 3 -0.04465 0.19102 0.00495 0.00000 > 2 22 R 3 -0.04937 0.19102 0.00428 0.00000 > 0 23 R 3 -0.05304 0.19102 0.00298 0.00000 > 1 23 R 3 -0.05522 0.19102 0.00134 0.00000 > 2 23 R 3 -0.05906 0.22033 0.00908 -0.07503 > 0 24 R 3 -0.07826 0.34359 0.03248 -0.17021 > 1 24 R 3 -0.13228 0.55646 0.08041 -0.25237 > 2 24 R 3 -0.24940 0.83965 0.15891 -0.30837 > 0 25 R 3 -0.45889 1.15922 0.26335 -0.32255 > 1 25 R 3 -0.77918 1.46653 0.37672 -0.28245 > 2 25 R 3 -1.20660 1.70527 0.47287 -0.18638 > 0 26 R 3 -1.71016 1.82517 0.52510 -0.04849 > 1 26 R 3 -2.23654 1.79767 0.51719 0.10295 > 2 26 R 3 -2.72487 1.62594 0.45087 0.23464 > 0 27 R 3 -3.12508 1.34396 0.34524 0.32017 > 1 27 R 3 -3.41160 1.00494 0.22830 0.34824 > 2 27 R 3 -3.58665 0.66528 0.12591 0.32325 > 0 28 R 3 -3.67362 0.37142 0.05367 0.25938 > 1 28 R 3 -3.70516 0.15409 0.01457 0.17267 > 2 28 R 3 -3.71141 0.02950 0.00122 0.07557 > 0 29 V 3 -0.03967 0.00000 0.00115 0.00000 > 1 29 V 3 -0.03452 0.00000 0.00286 0.00000 > 2 29 V 3 -0.03295 0.00000 0.00206 0.00000 > 0 30 V 3 -0.02636 0.00000 0.00807 0.00000 > 1 30 V 3 -0.01977 0.00000 0.00590 0.00000 > 2 30 V 3 -0.01318 0.00000 0.00673 0.00000 > 0 31 V 3 -0.00659 0.00000 0.00659 0.00000 > 1 31 V 3 0.00000 0.00000 0.00659 0.00000 > 2 31 V 3 0.00659 0.00000 0.00659 0.00000 > 0 32 V 3 0.01318 0.00000 0.00673 0.00000 > 1 32 V 3 0.01977 0.00000 0.00590 0.00000 > 2 32 V 3 0.02636 0.00000 0.00807 0.00000 > 0 33 V 3 0.03295 0.00000 0.00206 0.00000 > 1 33 V 3 0.03452 0.00000 0.00286 0.00000 > 2 33 V 3 0.03967 0.00000 0.00115 0.00000 > Total no. points: 99 > Total no. points to read: 99 99 > ---------------------------------------------------------- > Begin LEFT > unit cell: > 21.7981 0.0000 0.0000 > 0.0000 18.8777 0.0000 > 0.0000 0.0000 13.3485 > p1_28306: (5434.726562) net_recv failed for fd = 3 > p1_28306: p4_error: net_recv read, errno = : 104 > rm_l_1_28331: (5435.109375) net_send: could not write to fd=5, errno = 32 > bm_list_28301: (5436.523438) wakeup_slave: unable to interrupt slave 0 > pid 28300 > /home/zgp/software/mpich-1.2.7/bin/mpirun.ch_p4: line 243: 28300 > Segmentation fault > /home/zgp/calcu/transiesta/saifen-saizuo/sr-2/transiesta -p4pg > /home/zgp/calcu/transiesta/saifen-saizuo/sr-2/PI28194 -p4wd > /home/zgp/calcu/transiesta/saifen-saizuo/sr-2 > p2_28336: (5434.589844) net_recv failed for fd = 3 > p2_28336: p4_error: net_recv read, errno = : 104 > rm_l_2_28361: (5434.867188) net_send: could not write to fd=5, errno = 32 > ------------ > Can anyone help me out ? > Following is my in put files for electode and scatter region. > input file for electrode: > ---------- > > SystemName electrode-111 > SystemLabel electrode-111 > ================================================== > ================================================== > # SPECIES AND BASIS > # Number of species > NumberOfSpecies 1 > %block ChemicalSpeciesLabel > 1 79 Au > %endblock ChemicalSpeciesLabel > PAO.BasisSize DZP > PAO.EnergyShift 0.005 Ry > ================================================== > ================================================== > # K-points > %block kgrid_Monkhorst_Pack > 4 0 0 0.5 > 0 4 0 0.5 > 0 0 10 0.5 > %endblock kgrid_Monkhorst_Pack > ================================================== > ================================================== > # UNIT CELL AND ATOMIC POSITIONS > # UNIT CELL > LatticeConstant 1.0 Ang > %block LatticeVectors > 11.535040 0.000000 0.000000 > 0.000000 9.989640 0.000000 > 0.000000 0.000000 7.063740 > %endblock LatticeVectors > # Atomic coordinates > NumberOfAtoms 48 > AtomicCoordinatesFormat Ang > %block AtomicCoordinatesAndAtomicSpecies > 0.687184 7.700001 1.057584 1 > 3.570944 7.700001 1.057584 1 > 6.454704 7.700001 1.057584 1 > 9.338464 7.700001 1.057584 1 > 2.129064 0.207810 1.057584 1 > 5.012824 0.207810 1.057584 1 > 7.896584 0.207810 1.057584 1 > 10.780344 0.207810 1.057584 1 > 0.687184 2.705219 1.057584 1 > 3.570944 2.705219 1.057584 1 > 6.454704 2.705219 1.057584 1 > 9.338464 2.705219 1.057584 1 > 2.129064 5.202628 1.057584 1 > 5.012824 5.202628 1.057584 1 > 7.896584 5.202628 1.057584 1 > 10.780344 5.202628 1.057584 1 > 2.129064 8.532468 3.412164 1 > 5.012824 8.532468 3.412164 1 > 7.896584 8.532468 3.412164 1 > 10.780344 8.532468 3.412164 1 > 0.687184 1.040277 3.412164 1 > 3.570944 1.040277 3.412164 1 > 6.454704 1.040277 3.412164 1 > 9.338464 1.040277 3.412164 1 > 2.129064 3.537686 3.412164 1 > 5.012824 3.537686 3.412164 1 > 7.896584 3.537686 3.412164 1 > 10.780344 3.537686 3.412164 1 > 0.687184 6.035095 3.412164 1 > 3.570944 6.035095 3.412164 1 > 6.454704 6.035095 3.412164 1 > 9.338464 6.035095 3.412164 1 > 0.687184 9.364939 5.766744 1 > 3.570944 9.364939 5.766744 1 > 6.454704 9.364939 5.766744 1 > 9.338464 9.364939 5.766744 1 > 2.129064 1.872748 5.766744 1 > 5.012824 1.872748 5.766744 1 > 7.896584 1.872748 5.766744 1 > 10.780344 1.872748 5.766744 1 > 0.687184 4.370157 5.766744 1 > 3.570944 4.370157 5.766744 1 > 6.454704 4.370157 5.766744 1 > 9.338464 4.370157 5.766744 1 > 2.129064 6.867566 5.766744 1 > 5.012824 6.867566 5.766744 1 > 7.896584 6.867566 5.766744 1 > 10.780344 6.867566 5.766744 1 > %endblock AtomicCoordinatesAndAtomicSpecies > > ================================================== > ================================================== > # General variables > ElectronicTemperature 300 K > MeshCutoff 120. Ry > xc.functional GGA # Exchange-correlation functional > xc.authors PBE > SpinPolarized false > SolutionMethod Diagon > ================================================== > ================================================== > # SCF variables > DM.MixSCF1 true > MaxSCFIterations 300 # Maximum number of SCF iter > DM.MixingWeight 0.03 # New DM amount for next SCF cycle > DM.Tolerance 1.d-4 # Tolerance in maximum difference > DM.UseSaveDM true # to use continuation files > DM.NumberPulay 5 > Diag.DivideAndConquer no > Diag.ParallelOverK true > ================================================== > ================================================== > # MD variables > MD.FinalTimeStep 1 > MD.TypeOfRun CG > MD.NumCGsteps 000 > MD.UseSaveXV true > ================================================== > ================================================== > # Output variables > WriteMullikenPop 1 > WriteBands false > SaveRho false > SaveDeltaRho false > SaveHS false > SaveElectrostaticPotential true > SaveTotalPotential no > WriteCoorXmol true > WriteMDXmol true > WriteMDhistory false > WriteEigenvalues true > ================================================== > ================================================== > -------------- > And when I do the electrode calculation ,one error occurred near the end > of the calculation.Then I rerun it ,it ended normally. > > This is the input file for scatter region: > ------------- > > SystemName saifen-saizuo-sr > SystemLabel saifen-saizuo-sr > ================================================== > ================================================== > # SPECIES AND BASIS > # Number of species > NumberOfSpecies 5 > %block ChemicalSpeciesLabel > 1 79 Au > 2 16 S > 3 6 C > 4 1 H > 5 7 N > %endblock ChemicalSpeciesLabel > PAO.BasisSize DZP > PAO.EnergyShift 0.005 Ry > ================================================== > ================================================== > # K-points > %block kgrid_Monkhorst_Pack > 4 0 0 0.5 > 0 4 0 0.5 > 0 0 1 0.0 > %endblock kgrid_Monkhorst_Pack > ================================================== > ================================================== > # UNIT CELL > LatticeConstant 1.0 Ang > %block LatticeVectors > 11.53504000 0.00000000 0.00000000 > 0.00000000 9.98964000 0.00000000 > 0.00000000 0.00000000 41.40512700 > %endblock LatticeVectors > # Atomic coordinates > NumberOfAtoms 169 > AtomicCoordinatesFormat Ang > %block AtomicCoordinatesAndAtomicSpecies > 0.687184 7.700001 1.057584 1 > 3.570944 7.700001 1.057584 1 > 6.454704 7.700001 1.057584 1 > 9.338464 7.700001 1.057584 1 > 2.129064 0.207810 1.057584 1 > 5.012824 0.207810 1.057584 1 > 7.896584 0.207810 1.057584 1 > 10.780344 0.207810 1.057584 1 > 0.687184 2.705219 1.057584 1 > 3.570944 2.705219 1.057584 1 > 6.454704 2.705219 1.057584 1 > 9.338464 2.705219 1.057584 1 > 2.129064 5.202628 1.057584 1 > 5.012824 5.202628 1.057584 1 > 7.896584 5.202628 1.057584 1 > 10.780344 5.202628 1.057584 1 > 2.129064 8.532468 3.412164 1 > 5.012824 8.532468 3.412164 1 > 7.896584 8.532468 3.412164 1 > 10.780344 8.532468 3.412164 1 > 0.687184 1.040277 3.412164 1 > 3.570944 1.040277 3.412164 1 > 6.454704 1.040277 3.412164 1 > 9.338464 1.040277 3.412164 1 > 2.129064 3.537686 3.412164 1 > 5.012824 3.537686 3.412164 1 > 7.896584 3.537686 3.412164 1 > 10.780344 3.537686 3.412164 1 > 0.687184 6.035095 3.412164 1 > 3.570944 6.035095 3.412164 1 > 6.454704 6.035095 3.412164 1 > 9.338464 6.035095 3.412164 1 > 0.687184 9.364939 5.766744 1 > 3.570944 9.364939 5.766744 1 > 6.454704 9.364939 5.766744 1 > 9.338464 9.364939 5.766744 1 > 2.129064 1.872748 5.766744 1 > 5.012824 1.872748 5.766744 1 > 7.896584 1.872748 5.766744 1 > 10.780344 1.872748 5.766744 1 > 0.687184 4.370157 5.766744 1 > 3.570944 4.370157 5.766744 1 > 6.454704 4.370157 5.766744 1 > 9.338464 4.370157 5.766744 1 > 2.129064 6.867566 5.766744 1 > 5.012824 6.867566 5.766744 1 > 7.896584 6.867566 5.766744 1 > 10.780344 6.867566 5.766744 1 > 0.687184 7.700001 8.121324 1 > 3.570944 7.700001 8.121324 1 > 6.454704 7.700001 8.121324 1 > 9.338464 7.700001 8.121324 1 > 2.129064 0.207810 8.121324 1 > 5.012824 0.207810 8.121324 1 > 7.896584 0.207810 8.121324 1 > 10.780344 0.207810 8.121324 1 > 0.687184 2.705219 8.121324 1 > 3.570944 2.705219 8.121324 1 > 6.454704 2.705219 8.121324 1 > 9.338464 2.705219 8.121324 1 > 2.129064 5.202628 8.121324 1 > 5.012824 5.202628 8.121324 1 > 7.896584 5.202628 8.121324 1 > 10.780344 5.202628 8.121324 1 > 7.375924 1.218622 24.907357 2 > 6.110552 1.295689 26.119955 3 > 6.154765 1.456710 23.662089 3 > 6.442520 1.539911 22.249650 3 > 5.114610 1.801742 21.135002 2 > 6.269147 1.769772 19.813512 3 > 5.871184 1.934698 18.433712 3 > 7.065586 1.864225 17.163481 2 > 4.614118 2.165433 17.911971 3 > 4.585200 2.298500 16.495093 3 > 5.849228 2.169687 15.938426 3 > 6.239691 2.218121 14.527674 3 > 7.105274 3.091143 13.891761 3 > 5.615225 1.017978 13.406786 2 > 7.232934 2.801445 12.496365 3 > 6.484304 1.732321 12.073392 3 > 6.454704 1.040277 10.439687 2 > 7.849361 3.383215 11.819627 5 > 7.820608 4.241596 14.551438 3 > 7.773655 5.136600 13.921884 5 > 7.383583 4.483741 15.522471 5 > 8.880658 4.010968 14.712238 5 > 6.454704 1.040277 27.836811 2 > 4.886324 1.469687 25.507556 3 > 4.931871 1.560557 24.138954 4 > 3.554074 1.567978 26.187492 3 > 3.655473 1.507915 27.272103 5 > 3.068347 2.513852 25.925214 5 > 2.896743 0.760153 25.848215 5 > 7.636246 1.448109 21.545220 3 > 9.003480 1.224324 22.123662 3 > 9.291595 2.029972 22.809071 5 > 9.059362 0.282628 22.682053 5 > 9.729389 1.187092 21.309607 5 > 7.516786 1.579086 20.188729 4 > 3.725590 2.254444 18.528986 5 > 3.320384 2.568879 15.722550 3 > 3.535434 2.985546 14.736008 5 > 2.737756 1.651465 15.575036 5 > 2.683315 3.277263 16.262198 5 > 6.454704 1.040277 30.689811 1 > 0.687184 9.364939 33.044391 1 > 3.570944 9.364939 33.044391 1 > 6.454704 9.364939 33.044391 1 > 9.338464 9.364939 33.044391 1 > 2.129064 1.872748 33.044391 1 > 5.012824 1.872748 33.044391 1 > 7.896584 1.872748 33.044391 1 > 10.780344 1.872748 33.044391 1 > 0.687184 4.370157 33.044391 1 > 3.570944 4.370157 33.044391 1 > 6.454704 4.370157 33.044391 1 > 9.338464 4.370157 33.044391 1 > 2.129064 6.867566 33.044391 1 > 5.012824 6.867566 33.044391 1 > 7.896584 6.867566 33.044391 1 > 10.780344 6.867566 33.044391 1 > 0.687184 7.700001 35.398971 1 > 3.570944 7.700001 35.398971 1 > 6.454704 7.700001 35.398971 1 > 9.338464 7.700001 35.398971 1 > 2.129064 0.207810 35.398971 1 > 5.012824 0.207810 35.398971 1 > 7.896584 0.207810 35.398971 1 > 10.780344 0.207810 35.398971 1 > 0.687184 2.705219 35.398971 1 > 3.570944 2.705219 35.398971 1 > 6.454704 2.705219 35.398971 1 > 9.338464 2.705219 35.398971 1 > 2.129064 5.202628 35.398971 1 > 5.012824 5.202628 35.398971 1 > 7.896584 5.202628 35.398971 1 > 10.780344 5.202628 35.398971 1 > 2.129064 8.532468 37.753551 1 > 5.012824 8.532468 37.753551 1 > 7.896584 8.532468 37.753551 1 > 10.780344 8.532468 37.753551 1 > 0.687184 1.040277 37.753551 1 > 3.570944 1.040277 37.753551 1 > 6.454704 1.040277 37.753551 1 > 9.338464 1.040277 37.753551 1 > 2.129064 3.537686 37.753551 1 > 5.012824 3.537686 37.753551 1 > 7.896584 3.537686 37.753551 1 > 10.780344 3.537686 37.753551 1 > 0.687184 6.035095 37.753551 1 > 3.570944 6.035095 37.753551 1 > 6.454704 6.035095 37.753551 1 > 9.338464 6.035095 37.753551 1 > 0.687184 9.364939 40.108131 1 > 3.570944 9.364939 40.108131 1 > 6.454704 9.364939 40.108131 1 > 9.338464 9.364939 40.108131 1 > 2.129064 1.872748 40.108131 1 > 5.012824 1.872748 40.108131 1 > 7.896584 1.872748 40.108131 1 > 10.780344 1.872748 40.108131 1 > 0.687184 4.370157 40.108131 1 > 3.570944 4.370157 40.108131 1 > 6.454704 4.370157 40.108131 1 > 9.338464 4.370157 40.108131 1 > 2.129064 6.867566 40.108131 1 > 5.012824 6.867566 40.108131 1 > 7.896584 6.867566 40.108131 1 > 10.780344 6.867566 40.108131 1 > %endblock AtomicCoordinatesAndAtomicSpecies > ================================================== > ================================================== > # General variables > ElectronicTemperature 300 K > MeshCutoff 120. Ry > xc.functional GGA # Exchange-correlation > functional > xc.authors PBE > SpinPolarized false > SolutionMethod transiesta > ================================================== > ================================================== > # SCF variables > DM.MixSCF1 true > MaxSCFIterations 300 # Maximum number of SCF iter > DM.MixingWeight 0.03 # New DM amount for next SCF cycle > DM.Tolerance 1.d-4 # Tolerance in maximum difference > DM.UseSaveDM true # to use continuation files > DM.NumberPulay 5 > Diag.DivideAndConquer false > TS.MixH true > ================================================== > ================================================== > # MD variables > MD.FinalTimeStep 1 > MD.TypeOfRun CG > MD.NumCGsteps 000 > MD.UseSaveXV true > ================================================== > ================================================== > # Output variables > WriteMullikenPop 1 > WriteBands false > SaveRho false > SaveDeltaRho false > SaveHS false > SaveElectrostaticPotential true > SaveTotalPotential true > WriteCoorXmol true > WriteMDXmol true > WriteMDhistory false > WriteEigenvalues true > ================================================== > ================================================== > # Parallel variables > Diag.ParallelOverK false > ================================================== > ================================================== > # Transiesta information > # GF OPTIONS > TS.ComplexContour.Emin -50.0 eV > TS.ComplexContour.NPoles 16 > TS.ComplexContour.NCircle 16 > TS.ComplexContour.NLine 16 > # BIAS OPTIONS > > TS.biasContour.NumPoints 15 > TS.UpdateDMCROnly true > # TS OPTIONS > TS.Voltage 1.000000 eV > # TBT OPTIONS > TS.TBT.Emin -9.0 eV > TS.TBT.Emax 1.0 eV > TS.TBT.NPoints 100 > TS.TBT.NEigen 3 > TS.TBT.Eta 1.d-6 Ry > # Write hamiltonian > TS.SaveHS true > > # LEFT ELECTRODE > TS.HSFileLeft ./electrode-111.TSHS > TS.ReplicateA1Left 1 > TS.ReplicateA2Left 1 > TS.NumUsedAtomsLeft 48 > TS.BufferAtomsLeft 0 > # RIGHT ELECTRODE > TS.HSFileRight ./electrode-111.TSHS > TS.ReplicateA1Right 1 > TS.ReplicateA2Right 1 > TS.NumUsedAtomsRight 48 > TS.BufferAtomsRight 0 > ================================================== > ================================================== > ------------- > Thanks for any advice ! > ------------------ > *BEST REGARDS!* > ** > *Guangping Zhang* > *-----------------------------------* > *Atom and Melecular Physics* > *Physics and Electronics College* > *Shandong Normal University* > *Shandong,Jinan,China* > *------------------------------------*
