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61

General Questions and Answers / Re: How to deal with 2 different electrode?

« on: December 29, 2008, 15:11 »

can you give me an example of this? thank you very much! my qq:823649089 email: renren123123@163.com
my script partly as following:
however, I see its configuration in VNL, left and right electrode unit cell will overlap as shown by frame

62

General Questions and Answers / Re: How to deal with 2 different electrode?

« on: December 29, 2008, 13:32 »

Thank you for your advice! however, I still face to a problem:how to define right electrode unit cell
for example [[ 30.0000000, 0. , 0. ],
[ 0. , 30.0000000, 0. ],
[ 0. , 0. , 5.06373621 ]]*Angstrom
we only can define it from origin point 0, it will display: left and right electrode unit cell will overlap in
VNL!!! How to define right electrode unit cell not from origin point 0?

63

General Questions and Answers / How to deal with 2 different electrode?

« on: December 29, 2008, 04:12 »

I have calculated a model of two different electrode system, and I have obtained some results such as current ,transimission and DOS, however, I am going to get more results such as MPSH,LDOS, charge density and so on, I face to a large problem: originally 2 different electrode unit cell with different coordinates especially along z direction will overlap in VNL due to its lattice consist, how to deal with this?
thank you very much!!!

64

General Questions and Answers / Re: fail to diagonalize matrix

« on: December 26, 2008, 14:32 »

my scattering region sets such as:
# Scattering elements and coordinates
scattering_elements = [Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Hydrogen, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Hydrogen, Hydrogen,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Hydrogen, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, ......
Carbon, Sulfur, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold]
scattering_coordinates = [[ 10.1542 , 17.79887, 4.3963 ],
[ 9.40356, 14.99802, 4.39632],
[ 14.99799, 20.59658, 4.39635],
[ 11.04127, 18.95645, 4.39636],
[ 9.59362, 13.55203, 4.39637],
[ 17.79879, 19.84584, 4.39638],
[ 11.04375, 11.04132, 4.39639],
[ 13.55195, 20.40656, 4.3964 ],
[ 18.95638, 18.9587 , 4.39641],
[ 15.00208, 9.40356, 4.39646],
[ 12.20131, 10.1542 , 4.39647],
[ 20.59647, 15.00199, 4.39652],
[ 18.9587 , 11.04374, 4.39653],
[ 20.40644, 16.44807, 4.39654],
[ 19.84583, 12.20137, 4.39659],
[ 16.44814, 9.59365, 4.3966 ],
[ 9.46795, 15.73236, 5.62482],
[ 9.84276, 17.13084, 5.62484],
[ 9.84529, 12.85918, 5.62486],
[ 11.6053 , 19.43097, 5.62488],
[ 12.85902, 20.15504, 5.6249 ],
[ 17.13071, 20.15741, 5.62492],
[ 10.56937, 11.60544, 5.62492],
[ 15.73221, 20.53224, 5.62494],
[ 19.43072, 18.39465, 5.62499],
[ 12.86939, 9.84269, 5.62509],
[ 20.15489, 17.14095, 5.62514],
[ 14.26797, 9.46789, 5.62521],
[ 17.14106, 9.84531, 5.62523],
[ 20.15735, 12.86945, 5.62529],
[ 18.3948 , 10.56953, 5.6253 ],
[ 20.53209, 14.26799, 5.62533],
[ 9.40915, 14.99163, 6.86067],
[ 9.59719, 13.55967, 6.86068],
[ 11.04045, 18.94825, 6.86075],
[ 10.16229, 17.80168, 6.86075],
[ 14.99133, 20.59109, 6.86085],
[ 11.05213, 11.04068, 6.86085],
[ 17.8014 , 19.83787, 6.86087],
[ 13.55931, 20.40312, 6.8609 ],
[ 18.94782, 18.95947, 6.86091],
[ 12.19861, 10.16228, 6.86105],
[ 15.00883, 9.40919, 6.86125],
[ 20.40293, 16.44084, 6.86127],
[ 18.95972, 11.05248, 6.86131],
[ 16.44093, 9.59733, 6.86138],
[ 20.59091, 15.00885, 6.86142],
[ 19.83805, 12.199 , 6.86153],
[ 9.44415, 15.73562, 8.09055],
[ 9.82297, 12.85002, 8.09058],
[ 9.8206 , 17.13986, 8.09059],
[ 10.55004, 11.5911 , 8.09059],
[ 17.13951, 20.17951, 8.09077],
[ 11.59054, 19.45001, 8.09078],
[ 12.8495 , 20.17719, 8.09079],
[ 15.73513, 20.55607, 8.09089],
[ 19.44962, 18.40941, 8.09091],
[ 12.86047, 9.82088, 8.09112],
[ 20.17692, 17.15055, 8.09126],
[ 17.1509 , 9.82364, 8.09133],
[ 14.26493, 9.44441, 8.09133],
[ 20.17991, 12.86103, 8.09153],
[ 18.40987, 10.55094, 8.09157],
[ 20.55623, 14.26541, 8.09177],
[ 9.5806 , 13.55325, 9.31832],
[ 9.39175, 14.99388, 9.31837],
[ 11.02953, 18.96159, 9.31852],
[ 10.14594, 17.80824, 9.31856],
[ 17.80792, 19.85386, 9.31857],
[ 11.038 , 11.03045, 9.31862],
[ 18.96138, 18.97041, 9.31865],
[ 14.99313, 20.60796, 9.31871],
[ 12.19168, 10.14702, 9.31878],
[ 13.55245, 20.41888, 9.31885],
[ 15.00707, 9.39315, 9.31927],
[ 18.97134, 11.03966, 9.31934],
[ 20.41896, 16.44803, 9.31948],
[ 16.448 , 9.58234, 9.31953],
[ 20.60863, 15.00748, 9.31978],
[ 19.85486, 12.19323, 9.31989],
[ 10.54584, 11.59281, 10.5495 ],
[ 9.82143, 12.84706, 10.54967],
[ 9.8174 , 17.13776, 10.54973],
[ 9.44249, 15.73866, 10.54973],
[ 17.13719, 20.18168, 10.5499 ],
[ 12.846 , 20.17644, 10.54999],
[ 15.73794, 20.55607, 10.55 ],
[ 19.45282, 18.4089 , 10.55004],
[ 11.59156, 19.4523 , 10.55009],
[ 12.86256, 9.82064, 10.55037],
[ 14.26213, 9.44648, 10.55044],
[ 17.15499, 9.82535, 10.55046],
[ 20.1773 , 17.15477, 10.55081],
[ 18.40976, 10.54924, 10.5511 ],
[ 20.18344, 12.86445, 10.55131],
[ 20.55812, 14.26376, 10.55187],
[ 9.57939, 13.55349, 11.78089],
[ 12.1916 , 10.15055, 11.78093],
[ 17.808 , 19.85401, 11.78101],
[ 11.0367 , 11.03157, 11.78104],
[ 9.3909 , 14.99401, 11.78105],
[ 18.96238, 18.97185, 11.78115],
[ 11.02907, 18.9609 , 11.78118],
[ 10.14515, 17.80798, 11.78123],
[ 14.99309, 20.60481, 11.78131],
[ 13.5526 , 20.41597, 11.7815 ],
[ 15.00748, 9.40029, 11.78154],
[ 16.44812, 9.58745, 11.78196],
[ 18.97235, 11.04167, 11.78211],
[ 20.41927, 16.44991, 11.78293],
[ 19.85552, 12.19522, 11.78313],
[ 20.60875, 15.00928, 11.78335],
[ 14.84204, 14.79224, 12.33445],
[ 10.54797, 11.59227, 13.00886],
[ 17.13917, 20.17754, 13.00894],
[ 9.82062, 12.85087, 13.00905],
[ 14.26605, 9.45897, 13.00906],
[ 15.73463, 20.55051, 13.00918],
[ 9.81962, 17.13957, 13.00919],
[ 9.44294, 15.73542, 13.00922],
[ 12.86145, 9.83091, 13.00924],
[ 19.45187, 18.41337, 13.00925],
[ 12.85002, 20.17231, 13.0093 ],
[ 11.59009, 19.44772, 13.00945],
[ 17.15103, 9.83171, 13.00953],
[ 20.17853, 17.15436, 13.01054],
[ 18.41132, 10.55596, 13.01054],
[ 20.17859, 12.8657 , 13.01131],
[ 20.55454, 14.26986, 13.0125 ],
[ 14.84255, 14.8158 , 13.52167],
[ 14.84264, 17.10607, 13.59541],
[ 14.83714, 12.5247 , 13.70109],
[ 14.84385, 16.08874, 14.20981],
[ 15.00897, 9.4274 , 14.23899],
[ 11.05001, 11.04391, 14.23914],
[ 18.95111, 18.9649 , 14.23921],
[ 16.44042, 9.61055, 14.23921],
[ 17.80174, 19.83863, 14.23923],
[ 12.1996 , 10.1708 , 14.23925],
[ 14.99125, 20.58357, 14.23938],
[ 9.40756, 14.99199, 14.23942],
[ 9.59512, 13.56 , 14.23945],
[ 13.55984, 20.39591, 14.23951],
[ 11.03965, 18.9468 , 14.23953],
[ 10.16078, 17.80104, 14.23956],
[ 18.96011, 11.05883, 14.24096],
[ 20.40429, 16.44749, 14.24221],
[ 19.83622, 12.2072 , 14.24239],
[ 20.58773, 15.01527, 14.24291],
[ 14.84089, 13.57302, 14.26428],
[ 14.26887, 9.48407, 15.47451],
[ 12.87064, 9.85339, 15.47472],
[ 17.13071, 20.15646, 15.47486],
[ 15.73173, 20.52716, 15.47534],
[ 9.4663 , 15.73246, 15.47542],
[ 17.1404 , 9.85396, 15.47543],
[ 9.84285, 12.85974, 15.47547],
[ 11.60465, 19.42899, 15.47553],
[ 9.84119, 17.13071, 15.47557],
[ 10.56728, 11.60674, 15.47561],
[ 18.39486, 10.57458, 15.47563],
[ 12.85954, 20.15014, 15.47565],
[ 19.43724, 18.40547, 15.47579],
[ 20.16323, 17.15107, 15.47822],
[ 20.152 , 12.88055, 15.47864],
[ 20.52434, 14.28081, 15.48181],
[ 14.84524, 16.13159, 15.64779],
[ 14.84288, 13.60106, 15.70215],
[ 14.8449 , 17.16764, 16.23126],
[ 14.84105, 12.60331, 16.35326],
[ 14.84598, 14.88353, 16.39165],
[ 18.9579 , 18.96505, 16.70272],
[ 15.00183, 9.4128 , 16.70302],
[ 16.44722, 9.60029, 16.70312],
[ 11.04273, 11.04232, 16.7036 ],
[ 17.79889, 19.84571, 16.70388],
[ 13.55249, 20.4034 , 16.70388],
[ 14.99765, 20.59302, 16.70393],
[ 19.84331, 12.20508, 16.70397],
[ 9.4024 , 14.99806, 16.70398],
[ 10.15267, 17.79908, 16.70407],
[ 9.59198, 13.55221, 16.70425],
[ 11.04016, 18.95584, 16.70427],
[ 12.20198, 10.15786, 16.70468],
[ 18.9587 , 11.04627, 16.70472],
[ 20.59119, 15.01863, 16.71216],
[ 20.41447, 16.4694 , 16.71259],
[ 14.84818, 14.87363, 17.8476 ],
[ 17.13606, 20.1724 , 17.93 ],
[ 12.85252, 20.16871, 17.93 ],
[ 9.82761, 17.13606, 17.93 ],
[ 9.8313 , 12.85252, 17.93 ],
[ 12.86393, 9.82761, 17.93 ],
[ 17.14749, 9.8313 , 17.93 ],
[ 20.1724 , 12.86393, 17.93 ],
[ 19.44356, 18.40328, 17.93 ],
[ 15.73536, 20.54793, 17.93 ],
[ 11.59673, 19.44356, 17.93 ],
[ 9.45206, 15.73536, 17.93 ],
[ 10.55644, 11.59673, 17.93 ],
[ 14.26464, 9.45206, 17.93 ],
[ 18.40328, 10.55644, 17.93 ],
[ 20.54793, 14.26464, 17.93 ],
[ 20.18255, 17.2021 , 17.93163],
...................
[ 14.99509, 14.83575, 32.42955],
[ 10.66614, 15.66886, 34.22995],
[ 12.10912, 18.16818, 34.22995],
[ 12.10912, 13.16954, 34.22995],
[ 13.55211, 15.66886, 34.22995],
[ 13.55211, 20.66751, 34.22995],
[ 13.55211, 10.67021, 34.22995],
[ 14.99509, 18.16818, 34.22995],
[ 14.99509, 13.16954, 34.22995],
[ 16.43808, 15.66886, 34.22995],
[ 14.99509, 23.16683, 34.22995],
[ 14.99509, 8.17089, 34.22995],
[ 16.43808, 20.66751, 34.22995],
[ 16.43808, 10.67021, 34.22995],
[ 17.88106, 18.16818, 34.22995],
[ 17.88106, 13.16954, 34.22995],
[ 19.32405, 15.66886, 34.22995],
[ 10.66614, 17.33507, 36.58634],
[ 12.10912, 19.8344 , 36.58634],
[ 12.10912, 14.83575, 36.58634],
[ 13.55211, 17.33507, 36.58634],
[ 13.55211, 22.33372, 36.58634],
[ 13.55211, 12.33643, 36.58634],
[ 14.99509, 19.8344 , 36.58634],
[ 14.99509, 14.83575, 36.58634],
[ 16.43808, 17.33507, 36.58634],
[ 14.99509, 24.83304, 36.58634],
[ 14.99509, 9.8371 , 36.58634],
[ 16.43808, 22.33372, 36.58634],
[ 16.43808, 12.33643, 36.58634],
[ 17.88106, 19.8344 , 36.58634],
[ 17.88106, 14.83575, 36.58634],
[ 19.32405, 17.33507, 36.58634],
[ 9.22315, 16.50197, 38.94272],
[ 10.66614, 19.00129, 38.94272],
[ 10.66614, 14.00264, 38.94272],
[ 12.10912, 16.50197, 38.94272],
[ 12.10912, 21.50061, 38.94272],
[ 12.10912, 11.50332, 38.94272],
[ 13.55211, 19.00129, 38.94272],
[ 13.55211, 14.00264, 38.94272],
[ 14.99509, 16.50197, 38.94272],
[ 13.55211, 23.99994, 38.94272],
[ 13.55211, 9.004 , 38.94272],
[ 14.99509, 21.50061, 38.94272],
[ 14.99509, 11.50332, 38.94272],
[ 16.43808, 19.00129, 38.94272],
[ 16.43808, 14.00264, 38.94272],
[ 17.88106, 16.50197, 38.94272]]*Angstrom

65

General Questions and Answers / Re: fail to diagonalize matrix

« on: December 26, 2008, 14:26 »

The error occurs in the MPSH calculation! Before this , I have calculated its current and transmission and DOS, it is not problem, however, for MPSH I can not calculate which displays fail to diagonalize matrix!

66

General Questions and Answers / Re: how to choose energy range

« on: December 25, 2008, 07:53 »

I know that : we can choose the range of energy is -2~2V
it is around Fermi level which is the integral region of calculated current!

67

General Questions and Answers / Re: a spin problem

« on: December 25, 2008, 02:57 »

Thank you for your help !

68

General Questions and Answers / Re: fail to diagonalize matrix

« on: December 25, 2008, 02:55 »

Thank you for your help! however, it remain. so I recently have another problem:

how to deal with the different electrodes? as we known, we define electrode unit cell

from origin for example :

left_electrode_elements =[Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon]

right_electrode_elements =[Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold, Gold, Gold,
Gold, Gold]

left_electrode_coordinates = [[ 20.59671, 15.00612, 1.93976],
[ 18.95344, 18.96174, 1.93976],
[ 14.99389, 20.59671, 1.93976],
[ 11.03827, 18.95344, 1.93976],
[ 9.40328, 14.99389, 1.93976],
[ 11.04655, 11.03827, 1.93976],
[ 15.00612, 9.40328, 1.93976],
[ 18.96174, 11.04655, 1.93976],
[ 20.40761, 16.44389, 1.93976],
[ 17.80258, 19.84399, 1.93976],
[ 13.55612, 20.40761, 1.93976],
[ 10.15602, 17.80258, 1.93976],
[ 9.59238, 13.55612, 1.93976],
[ 12.19743, 10.15602, 1.93976],
[ 16.44389, 9.59238, 1.93976],
[ 19.84399, 12.19743, 1.93976],
[ 20.16871, 17.14749, 3.17 ],
[ 17.13606, 20.1724 , 3.17 ],
[ 12.85252, 20.16871, 3.17 ],
[ 9.82761, 17.13606, 3.17 ],
[ 9.8313 , 12.85252, 3.17 ],
[ 12.86393, 9.82761, 3.17 ],
[ 17.14749, 9.8313 , 3.17 ],
[ 20.1724 , 12.86393, 3.17 ],
[ 19.44356, 18.40328, 3.17 ],
[ 15.73536, 20.54793, 3.17 ],
[ 11.59673, 19.44356, 3.17 ],
[ 9.45206, 15.73536, 3.17 ],
[ 10.55644, 11.59673, 3.17 ],
[ 14.26464, 9.45206, 3.17 ],
[ 18.40328, 10.55644, 3.17 ],
[ 20.54793, 14.26464, 3.17 ]]*Angstrom

left_electrode_cell = [[ 30.0000000, 0. , 0. ],
[ 0. , 30.0000000, 0. ],
[ 0. , 0. , 2.46000000]]*Angstrom

right_electrode_cell = [[ 30.0000000, 0. , 0. ],
[ 0. , 30.0000000, 0. ],
[ 0. , 0. , 7.06373621 ]]*Angstrom

right_electrode_coordinates = [ [ 10.66613, 15.66886, 41.29911],
[ 12.10911, 13.16954, 41.29911],
[ 13.5521 , 10.67021, 41.29911],
[ 14.99509, 8.17089, 41.29911],
[ 12.10911, 18.16819, 41.29911],
[ 13.5521 , 15.66886, 41.29911],
[ 14.99509, 13.16954, 41.29911],
[ 16.43807, 10.67021, 41.29911],
[ 13.5521 , 20.66751, 41.29911],
[ 14.99509, 18.16819, 41.29911],
[ 16.43807, 15.66886, 41.29911],
[ 17.88106, 13.16954, 41.29911],
[ 14.99509, 23.16684, 41.29911],
[ 16.43807, 20.66751, 41.29911],
[ 17.88106, 18.16819, 41.29911],
[ 19.32404, 15.66886, 41.29911],
[ 10.66613, 17.33508, 43.6555 ],
[ 12.10911, 14.83575, 43.6555 ],
[ 13.5521 , 12.33643, 43.6555 ],
[ 14.99509, 9.8371 , 43.6555 ],
[ 12.10911, 19.8344 , 43.6555 ],
[ 13.5521 , 17.33508, 43.6555 ],
[ 14.99509, 14.83575, 43.6555 ],
[ 16.43807, 12.33643, 43.6555 ],
[ 13.5521 , 22.33373, 43.6555 ],
[ 14.99509, 19.8344 , 43.6555 ],
[ 16.43807, 17.33508, 43.6555 ],
[ 17.88106, 14.83575, 43.6555 ],
[ 14.99509, 24.83305, 43.6555 ],
[ 16.43807, 22.33373, 43.6555 ],
[ 17.88106, 19.8344 , 43.6555 ],
[ 19.32404, 17.33508, 43.6555 ],
[ 9.22314, 16.50197, 46.01188],
[ 10.66613, 14.00265, 46.01188],
[ 12.10911, 11.50332, 46.01188],
[ 13.5521 , 9.004 , 46.01188],
[ 10.66613, 19.00129, 46.01188],
[ 12.10911, 16.50197, 46.01188],
[ 13.5521 , 14.00265, 46.01188],
[ 14.99509, 11.50332, 46.01188],
[ 12.10911, 21.50062, 46.01188],
[ 13.5521 , 19.00129, 46.01188],
[ 14.99509, 16.50197, 46.01188],
[ 16.43807, 14.00265, 46.01188],
[ 13.5521 , 23.99994, 46.01188],
[ 14.99509, 21.50062, 46.01188],
[ 16.43807, 19.00129, 46.01188],
[ 17.88106, 16.50197, 46.01188]]*Angstrom

# Set up electrodes
left_electrode_configuration = PeriodicAtomConfiguration(
left_electrode_cell,
left_electrode_elements,
left_electrode_coordinates
)

# Set up electrodes
right_electrode_configuration = PeriodicAtomConfiguration(
right_electrode_cell,
right_electrode_elements,
right_electrode_coordinates
)

# Set up two-probe configuration
twoprobe_configuration = TwoProbeConfiguration(
(left_electrode_configuration,right_electrode_configuration),
scattering_elements,
scattering_coordinates,
electrode_repetitions=[[1,1],[1,1]],
equivalent_atoms=([-1,31],[-1,-1])
)

so a problem occurs i.e. left electrode unitcell and right one will superpose

69

General Questions and Answers / a spin problem

« on: December 23, 2008, 13:20 »

recently, I want to calculate something on graphene ribbons, and we know we best consider its spin effect, I using ATK 2008.02 trail, if we add some spin value
to corresponding atoms on its option process wihtin VNL2008.02, In the process of
option, its spin value will vary, How can I know its spin value of every atom in my system ? Thank you very much!!!

70

General Questions and Answers / fail to diagonalize matrix

« on: December 23, 2008, 13:11 »

I faced a problem such as the following :

I want to calculation MPSH of my model using ATK 2008.02 trail
, but it displays after running few minitues:

ATKError: solveSymmetricGeneralizedEigenProblem: Failed to

diagonalize matrix!

In the model , I used (8,8) as left electrode, and Au111(4*4)

as right electrode! Can it calculate model of different twoprobe

system? I can use it calcute current and transmission coefficient.

Thank you very much!!!

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Messages - renren123123

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