1
General Questions and Answers / Re: Can ATK calculate I-V curves for a bulk
« on: January 18, 2010, 13:51 »
thank you!
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2
General Questions and Answers / Can ATK calculate I-V curves for a bulk
« on: January 18, 2010, 03:21 »
Hi, everyone!
As we know, ATK can calculate I-V curves for two probe model. Now, I want to know: can ATK calculate I-V curves for a bulk? If yes, how to achieve it?
I have built a model in atomic manipulator, and saved it as equivalent bulk, and then dragged it to the nanolanguage scripter. But, in the analysis menu, current does not include in the available quantities.
Thanks!
As we know, ATK can calculate I-V curves for two probe model. Now, I want to know: can ATK calculate I-V curves for a bulk? If yes, how to achieve it?
I have built a model in atomic manipulator, and saved it as equivalent bulk, and then dragged it to the nanolanguage scripter. But, in the analysis menu, current does not include in the available quantities.
Thanks!
3
General Questions and Answers / Re: Can anyone give me some suggestions?
« on: January 11, 2010, 01:11 »
Thank you, Anders Blom!
4
General Questions and Answers / Can anyone give me some suggestions?
« on: January 10, 2010, 14:50 »
Hi everyone,
Now, I want to perform some calculations for a two probe model, and the insert strccture in the central region is a C wire. As we all know, the C wire should be saturated by Hydrogen or others.
when I read some papers, I found that the C wire surface was fully saturated by H atoms, but the cross section was not been saturated. Just like the attached wire 1 in picture. But when we saturate the C wire, it should be like wire 2 in picture.
I want to know, if we want to performed the calculation, should the two probe model be metal-H-C-H-metal or metal-C-metal? In other words, should we use the wire 1 or wire 2?
I was confused for a long time, why some of the H atoms was truncated in the cross section? Can anyone give me some suggestions?
Thanks!
Now, I want to perform some calculations for a two probe model, and the insert strccture in the central region is a C wire. As we all know, the C wire should be saturated by Hydrogen or others.
when I read some papers, I found that the C wire surface was fully saturated by H atoms, but the cross section was not been saturated. Just like the attached wire 1 in picture. But when we saturate the C wire, it should be like wire 2 in picture.
I want to know, if we want to performed the calculation, should the two probe model be metal-H-C-H-metal or metal-C-metal? In other words, should we use the wire 1 or wire 2?
I was confused for a long time, why some of the H atoms was truncated in the cross section? Can anyone give me some suggestions?
Thanks!
5
General Questions and Answers / How was the band alignment been tackled in ATK/VNL calculation?
« on: December 28, 2009, 01:05 »
Hi, everyone.
When I read papers, I found that the alignment of the fermi level relative to the molecule's HOMO and LUMO in a two probe model is extremely sensitive to charger transfer and conductance.
For example, calculated transmission is strongly dependent on the offset between the HOMO energy level and Fermi level for systems where hole transport dominates. if the Fermi energy lies far from the HOMO energy, the system will have a lower transmission than if the Fermi energy lies close to the HOMO.
Can anyone tell me how was the band alignment been tackled in ATK/VNL calculation for two probe systems?
Thanks!
When I read papers, I found that the alignment of the fermi level relative to the molecule's HOMO and LUMO in a two probe model is extremely sensitive to charger transfer and conductance.
For example, calculated transmission is strongly dependent on the offset between the HOMO energy level and Fermi level for systems where hole transport dominates. if the Fermi energy lies far from the HOMO energy, the system will have a lower transmission than if the Fermi energy lies close to the HOMO.
Can anyone tell me how was the band alignment been tackled in ATK/VNL calculation for two probe systems?
Thanks!
6
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 25, 2009, 12:55 »
Thank you, ugglebot!
From your suggestion, I have modified my last post.
From your suggestion, I have modified my last post.
7
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 25, 2009, 10:46 »
I am really sorry I have made a mistake. The label of Y axis in my picture should be "Transmittance" instend of "transmisstance".
Now, can anyone tell me is the calculated results right or not?
Thanks in advance!
Now, can anyone tell me is the calculated results right or not?
Thanks in advance!
8
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 25, 2009, 10:33 »
posted is the calculated transmission spectra
# -----------------------------------------------------------------------------
# Electrode Voltages
# -----------------------------------------------------------------------------
Voltage at Electrode 0 = 0.50 V
Voltage at Electrode 1 = -0.50 V
# -----------------------------------------------------------------------------
# TwoProbe Algorithm Parameters
# -----------------------------------------------------------------------------
Electrode Constraint = ElectrodeConstraints.RealSpaceDensity
Initial Density Type = InitialDensityType.EquivalentBulk
309 Li q = 1.01704 [ s: 0.412, py: 0.191, pz: 0.231, px: 0.183 ]
310 Li q = 1.01495 [ s: 0.430, py: 0.190, pz: 0.202, px: 0.193 ]
311 Li q = 0.97060 [ s: 0.424, py: 0.192, pz: 0.164, px: 0.190 ]
312 Li q = 1.00433 [ s: 0.400, py: 0.187, pz: 0.231, px: 0.187 ]
313 Li q = 1.01800 [ s: 0.413, py: 0.189, pz: 0.232, px: 0.183 ]
314 Li q = 1.01494 [ s: 0.412, py: 0.186, pz: 0.227, px: 0.190 ]
315 Li q = 1.03294 [ s: 0.430, py: 0.188, pz: 0.224, px: 0.191 ]
332 Li q = 1.30813 [ s: 0.589, py: 0.207, pz: 0.303, px: 0.210 ]
333 Li q = 1.30537 [ s: 0.585, py: 0.206, pz: 0.299, px: 0.215 ]
334 Li q = 1.30928 [ s: 0.590, py: 0.205, pz: 0.302, px: 0.212 ]
335 Li q = 1.31195 [ s: 0.597, py: 0.207, pz: 0.306, px: 0.202 ]
#-------------------------------------------------------------------------------
# Total Charge = 576.90738
#-------------------------------------------------------------------------------
4.15827017788e-09 A# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-10.00 -0.0001
-9.97 -0.0001
-9.93 -0.0001
-9.90 -0.0001
-8.10 -0.0001
-8.07 -0.0001
-8.03 -0.0001
-4.63 0.0000
-4.60 -0.0001
-4.57 -0.0001
-3.73 0.0003
-3.70 0.0007
-3.67 164.8335
-3.63 82.7547
-3.60 111.8700
-3.57 215.0953
-3.53 469.8179
-3.50 3065.4031
-3.47 206.4414
-3.43 225.5712
-3.40 196.8785
-3.37 415.0018
-3.33 354.1700
-3.30 276.0050
-3.27 12422.6209
-3.23 412.8504
-3.20 260.2814
-3.17 326.9009
-3.13 338.5441
-3.10 352.6534
-3.07 309.5459
-1.37 1474.0181
-1.33 1455.4039
-1.30 1509.9702
-1.27 2458.5625
-1.23 1707.8940
-1.20 1544.0595
-0.33 3358.0590
-0.30 1774.0040
-0.27 1828.8355
-0.23 1849.3662
-0.20 1902.7735
-0.17 2133.4525
-0.13 2675.5214
-0.10 1953.2811
-0.07 1999.0720
-0.03 3223.0110
-0.00 2463.8831
0.03 2238.9377
0.07 2406.3709
0.10 2253.3440
0.13 3122.4144
0.17 2321.4651
1.97 1579.9959
2.00 4452.8754
2.03 2403.7115
2.07 2989.4193
2.10 2464.1259
2.13 1592.5679
2.17 2409.8794
2.20 1482.3186
2.23 1655.5467
2.27 1471.1184
2.30 2777.6165
2.33 1149.1647
7.63 4922.9032
7.67 5103.8994
7.70 5404.6079
7.73 4828.9324
7.77 4942.3893
7.80 5168.8888
7.83 5234.2294
7.87 4986.8494
9.93 6642.2216
9.97 8486.0815
10.00 5515.0190
Energy (eV) Transmission-----------------------------------
-10 2.70498e-20
-9.96667 2.51586e-20
-9.93333 7.24729e-20
-9.9 1.33458e-18
-9.86667 4.77184e-20
-9.83333 2.31514e-20
-7.86667 7.36069e-21
-7.83333 1.69855e-20
-7.8 1.5322e-19
-7.76667 6.51726e-20
-7.73333 7.47487e-21
-5 1.5654e-20
-4.96667 1.06644e-20
-4.93333 1.10703e-20
-4.9 2.2188e-20
-4.86667 7.55935e-18
-4.83333 4.11255e-20
-3.4 -2.40352e-12
-3.36667 -8.89598e-12
-3.33333 -6.80512e-12
-2.9 -5.6592e-09
-2.86667 2.51548e-08
-2.83333 1.36541e-07
-2 0.0010244
-1.96667 0.00124536
-1.93333 0.00224368
-1.9 0.00613934
-1.86667 0.00173006
-1.83333 0.00225225
-1.8 0.00297453
-1.76667 0.00794206
-1.73333 0.00844126
-1.7 0.00817992
-1.66667 0.0084522
-1.63333 0.010207
-1.6 0.00899053
-1.56667 0.00395273
-1.53333 0.00307674
-1.5 0.00307439
-1.46667 0.00197303
-1.43333 0.00257674
-1.4 0.00253452
-1.36667 0.00223406
-1.33333 0.00308664
-1.3 0.0046757
-1.26667 0.0443011
-1.23333 0.0151689
-1.2 0.00630269
-1.16667 0.00598111
-1.13333 0.0082537
-1.1 0.00927305
-1.06667 0.0145317
-1.03333 0.0316704
-1 0.266286
-0.966667 0.085414
-0.933333 0.0115541
-0.9 0.00420182
-0.866667 0.00201738
-0.833333 0.00155221
-0.8 0.00134476
-0.766667 0.00200313
-0.733333 0.00869487
-0.7 0.0448039
-0.666667 0.00230227
-0.633333 0.000903366
-0.6 0.000452938
-0.566667 0.000306166
-0.533333 0.00024615
-0.5 0.000186242
-0.466667 0.000151521
-0.433333 0.000128744
-0.4 0.000113146
-0.366667 9.91965e-05
-0.333333 0.000113726
-0.3 7.30109e-05
-0.266667 6.56764e-05
-0.233333 5.81798e-05
-0.2 5.22157e-05
-0.166667 4.81845e-05
-0.133333 4.5206e-05
-0.1 3.91353e-05
-0.0666667 3.60204e-05
-0.0333333 3.89634e-05
-1.01608e-11 3.29487e-05
0.0333333 3.04776e-05
0.0666667 2.84952e-05
0.1 2.66894e-05
0.133333 2.82191e-05
0.166667 2.5448e-05
0.2 2.44101e-05
0.233333 2.37198e-05
0.266667 2.42342e-05
0.3 2.80518e-05
0.333333 2.4518e-05
0.366667 2.49879e-05
0.4 2.55257e-05
0.433333 2.68456e-05
0.466667 2.83406e-05
0.5 2.9953e-05
0.533333 2.73331e-05
0.566667 2.74163e-05
0.6 2.61672e-05
0.633333 2.40333e-05
0.666667 2.17218e-05
0.7 1.97962e-05
1.5 1.10249e-05
1.53333 1.14243e-05
1.56667 1.01984e-05
3.6 0.000165707
3.63333 0.000201921
3.66667 0.000253691
3.7 0.000374038
3.73333 0.000447557
3.76667 0.000474432
3.8 0.00047131
5.2 0.395646
5.23333 0.446571
5.26667 0.525747
5.3 0.624182
5.33333 0.761167
5.36667 1.00637
5.4 1.25911
6.83333 2.758
6.86667 2.81198
6.9 3.10337
8.16667 3.13377
8.2 3.06407
8.23333 3.07999
9.83333 3.21401
9.86667 3.03294
9.9 3.01353
9.93333 3.02847
9.96667 2.95303
10 2.87065
Terminated Normally
Run finished at Wed Aug 20 19:44:56 2008!
# -----------------------------------------------------------------------------
# Electrode Voltages
# -----------------------------------------------------------------------------
Voltage at Electrode 0 = 0.50 V
Voltage at Electrode 1 = -0.50 V
# -----------------------------------------------------------------------------
# TwoProbe Algorithm Parameters
# -----------------------------------------------------------------------------
Electrode Constraint = ElectrodeConstraints.RealSpaceDensity
Initial Density Type = InitialDensityType.EquivalentBulk
309 Li q = 1.01704 [ s: 0.412, py: 0.191, pz: 0.231, px: 0.183 ]
310 Li q = 1.01495 [ s: 0.430, py: 0.190, pz: 0.202, px: 0.193 ]
311 Li q = 0.97060 [ s: 0.424, py: 0.192, pz: 0.164, px: 0.190 ]
312 Li q = 1.00433 [ s: 0.400, py: 0.187, pz: 0.231, px: 0.187 ]
313 Li q = 1.01800 [ s: 0.413, py: 0.189, pz: 0.232, px: 0.183 ]
314 Li q = 1.01494 [ s: 0.412, py: 0.186, pz: 0.227, px: 0.190 ]
315 Li q = 1.03294 [ s: 0.430, py: 0.188, pz: 0.224, px: 0.191 ]
332 Li q = 1.30813 [ s: 0.589, py: 0.207, pz: 0.303, px: 0.210 ]
333 Li q = 1.30537 [ s: 0.585, py: 0.206, pz: 0.299, px: 0.215 ]
334 Li q = 1.30928 [ s: 0.590, py: 0.205, pz: 0.302, px: 0.212 ]
335 Li q = 1.31195 [ s: 0.597, py: 0.207, pz: 0.306, px: 0.202 ]
#-------------------------------------------------------------------------------
# Total Charge = 576.90738
#-------------------------------------------------------------------------------
4.15827017788e-09 A# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-10.00 -0.0001
-9.97 -0.0001
-9.93 -0.0001
-9.90 -0.0001
-8.10 -0.0001
-8.07 -0.0001
-8.03 -0.0001
-4.63 0.0000
-4.60 -0.0001
-4.57 -0.0001
-3.73 0.0003
-3.70 0.0007
-3.67 164.8335
-3.63 82.7547
-3.60 111.8700
-3.57 215.0953
-3.53 469.8179
-3.50 3065.4031
-3.47 206.4414
-3.43 225.5712
-3.40 196.8785
-3.37 415.0018
-3.33 354.1700
-3.30 276.0050
-3.27 12422.6209
-3.23 412.8504
-3.20 260.2814
-3.17 326.9009
-3.13 338.5441
-3.10 352.6534
-3.07 309.5459
-1.37 1474.0181
-1.33 1455.4039
-1.30 1509.9702
-1.27 2458.5625
-1.23 1707.8940
-1.20 1544.0595
-0.33 3358.0590
-0.30 1774.0040
-0.27 1828.8355
-0.23 1849.3662
-0.20 1902.7735
-0.17 2133.4525
-0.13 2675.5214
-0.10 1953.2811
-0.07 1999.0720
-0.03 3223.0110
-0.00 2463.8831
0.03 2238.9377
0.07 2406.3709
0.10 2253.3440
0.13 3122.4144
0.17 2321.4651
1.97 1579.9959
2.00 4452.8754
2.03 2403.7115
2.07 2989.4193
2.10 2464.1259
2.13 1592.5679
2.17 2409.8794
2.20 1482.3186
2.23 1655.5467
2.27 1471.1184
2.30 2777.6165
2.33 1149.1647
7.63 4922.9032
7.67 5103.8994
7.70 5404.6079
7.73 4828.9324
7.77 4942.3893
7.80 5168.8888
7.83 5234.2294
7.87 4986.8494
9.93 6642.2216
9.97 8486.0815
10.00 5515.0190
Energy (eV) Transmission-----------------------------------
-10 2.70498e-20
-9.96667 2.51586e-20
-9.93333 7.24729e-20
-9.9 1.33458e-18
-9.86667 4.77184e-20
-9.83333 2.31514e-20
-7.86667 7.36069e-21
-7.83333 1.69855e-20
-7.8 1.5322e-19
-7.76667 6.51726e-20
-7.73333 7.47487e-21
-5 1.5654e-20
-4.96667 1.06644e-20
-4.93333 1.10703e-20
-4.9 2.2188e-20
-4.86667 7.55935e-18
-4.83333 4.11255e-20
-3.4 -2.40352e-12
-3.36667 -8.89598e-12
-3.33333 -6.80512e-12
-2.9 -5.6592e-09
-2.86667 2.51548e-08
-2.83333 1.36541e-07
-2 0.0010244
-1.96667 0.00124536
-1.93333 0.00224368
-1.9 0.00613934
-1.86667 0.00173006
-1.83333 0.00225225
-1.8 0.00297453
-1.76667 0.00794206
-1.73333 0.00844126
-1.7 0.00817992
-1.66667 0.0084522
-1.63333 0.010207
-1.6 0.00899053
-1.56667 0.00395273
-1.53333 0.00307674
-1.5 0.00307439
-1.46667 0.00197303
-1.43333 0.00257674
-1.4 0.00253452
-1.36667 0.00223406
-1.33333 0.00308664
-1.3 0.0046757
-1.26667 0.0443011
-1.23333 0.0151689
-1.2 0.00630269
-1.16667 0.00598111
-1.13333 0.0082537
-1.1 0.00927305
-1.06667 0.0145317
-1.03333 0.0316704
-1 0.266286
-0.966667 0.085414
-0.933333 0.0115541
-0.9 0.00420182
-0.866667 0.00201738
-0.833333 0.00155221
-0.8 0.00134476
-0.766667 0.00200313
-0.733333 0.00869487
-0.7 0.0448039
-0.666667 0.00230227
-0.633333 0.000903366
-0.6 0.000452938
-0.566667 0.000306166
-0.533333 0.00024615
-0.5 0.000186242
-0.466667 0.000151521
-0.433333 0.000128744
-0.4 0.000113146
-0.366667 9.91965e-05
-0.333333 0.000113726
-0.3 7.30109e-05
-0.266667 6.56764e-05
-0.233333 5.81798e-05
-0.2 5.22157e-05
-0.166667 4.81845e-05
-0.133333 4.5206e-05
-0.1 3.91353e-05
-0.0666667 3.60204e-05
-0.0333333 3.89634e-05
-1.01608e-11 3.29487e-05
0.0333333 3.04776e-05
0.0666667 2.84952e-05
0.1 2.66894e-05
0.133333 2.82191e-05
0.166667 2.5448e-05
0.2 2.44101e-05
0.233333 2.37198e-05
0.266667 2.42342e-05
0.3 2.80518e-05
0.333333 2.4518e-05
0.366667 2.49879e-05
0.4 2.55257e-05
0.433333 2.68456e-05
0.466667 2.83406e-05
0.5 2.9953e-05
0.533333 2.73331e-05
0.566667 2.74163e-05
0.6 2.61672e-05
0.633333 2.40333e-05
0.666667 2.17218e-05
0.7 1.97962e-05
1.5 1.10249e-05
1.53333 1.14243e-05
1.56667 1.01984e-05
3.6 0.000165707
3.63333 0.000201921
3.66667 0.000253691
3.7 0.000374038
3.73333 0.000447557
3.76667 0.000474432
3.8 0.00047131
5.2 0.395646
5.23333 0.446571
5.26667 0.525747
5.3 0.624182
5.33333 0.761167
5.36667 1.00637
5.4 1.25911
6.83333 2.758
6.86667 2.81198
6.9 3.10337
8.16667 3.13377
8.2 3.06407
8.23333 3.07999
9.83333 3.21401
9.86667 3.03294
9.9 3.01353
9.93333 3.02847
9.96667 2.95303
10 2.87065
Terminated Normally
Run finished at Wed Aug 20 19:44:56 2008!
9
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 20, 2009, 16:25 »In fact, I have calculated the transmission spectra with ElectrodeConstraints.DensityMatrix.
I will have a try with "ElectrodeConstraints.RealSpaceDensity" and advance the precision of the transmission spectra by following your suggestion.
I really apprecriate your reply. Great job!
Thank you!
10
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 20, 2009, 14:53 »
Thank you,Nordland!
If the transmission spectrum is zero in that interval, there are no transport of electrons and hence no current.
As we can see, despite the transmission spectrum is zero in -V/2 TO 2/V, we also obtained a current value:
for the first model, current value is 6.57893849447e-10 A;
for the second model, the current value is 4.59229902377e-09 A.
In my opinion, the current could not be ignored, and assumes it is zero.
If the transmission spectrum is zero in that interval, there are no transport of electrons and hence no current.
As we can see, despite the transmission spectrum is zero in -V/2 TO 2/V, we also obtained a current value:
for the first model, current value is 6.57893849447e-10 A;
for the second model, the current value is 4.59229902377e-09 A.
In my opinion, the current could not be ignored, and assumes it is zero.
11
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 20, 2009, 14:01 »
As we can see from the above calculated results, the transmission coefficients are all zero in the fermi energy.
The applied voltage is 1.0V. In the applied bias window, from -V/2 TO V/2 (-0.5 to 0.5 V), the transmission coefficient are all zero.
Does it mean that all the electrons can not to transmitted from the left electrode to right electrode?
Now I am not sure the results is right. If it is wrong, can anyone give me some possible reasons?
Thanks in advance!
The applied voltage is 1.0V. In the applied bias window, from -V/2 TO V/2 (-0.5 to 0.5 V), the transmission coefficient are all zero.
Does it mean that all the electrons can not to transmitted from the left electrode to right electrode?
Now I am not sure the results is right. If it is wrong, can anyone give me some possible reasons?
Thanks in advance!
12
General Questions and Answers / Re: Can anyone tell me is the calculated results right or not?
« on: November 20, 2009, 13:48 »
and then, I have change an atom of my insert wire, and recalculated the results, the results are shown as follow:
# -----------------------------------------------------------------------------
# Electrode Voltages
# -----------------------------------------------------------------------------
Voltage at Electrode 0 = 0.50 V
Voltage at Electrode 1 = -0.50 V
333 Li q = 1.88239 [ s: 0.787, py: 0.276, pz: 0.549, px: 0.271 ]
334 Li q = 1.59546 [ s: 0.685, py: 0.248, pz: 0.419, px: 0.243 ]
335 Li q = 1.86874 [ s: 0.785, py: 0.273, pz: 0.543, px: 0.267 ]
#-------------------------------------------------------------------------------
# Total Charge = 596.71118
#-------------------------------------------------------------------------------
4.59229902377e-09 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-5.00 0.0000
-4.97 0.0000
-4.93 0.0000
-4.90 0.0001
-4.87 0.0001
-4.83 0.0001
-4.80 0.0001
-4.77 0.0001
-4.73 0.0006
-4.70 0.0001
-4.67 0.0001
-4.63 0.0001
-4.60 0.0002
-4.57 0.0002
-4.53 0.0002
-4.50 0.0003
-4.47 0.0004
-4.43 0.0005
-4.40 0.0006
-4.37 0.0009
-4.33 0.0013
-4.30 0.0026
-4.27 0.0103
-4.23 0.6788
-2.47 2882.7012
-2.43 800.7201
-2.40 959.7947
-2.37 782.9326
-2.33 829.8132
-2.30 1012.7340
-2.27 4915.3011
-2.23 2332.1604
-2.20 1385.9985
-2.17 917.2769
-2.13 1092.4515
-2.10 1350.2697
-2.07 1038.7596
-2.03 1414.2912
-2.00 1601.2089
-1.97 1895.2398
-1.93 1672.5264
-1.90 1519.8909
-0.57 2361.4234
-0.53 1855.8303
-0.50 2028.8932
-0.47 2080.6461
-0.43 1682.4054
-0.40 1787.4989
-0.37 1725.3778
-0.33 1945.9914
-0.30 2220.8002
-0.27 2584.3840
-0.23 2102.4505
-0.20 2046.9879
-0.17 2180.6539
-0.13 2239.5884
-0.10 2033.6480
-0.07 2111.6165
-0.03 2065.0401
-0.00 2873.9359
0.03 2521.8004
0.07 2553.0140
0.10 2366.6894
0.13 2096.2282
0.17 2102.0022
0.20 2131.5583
0.23 2061.8990
0.27 2204.6415
0.30 2259.0762
0.33 2420.7524
0.37 2588.1528
0.40 2202.1876
1.97 1367.1237
2.00 1907.7400
2.03 2326.9541
2.07 3645.8869
2.10 2884.6644
2.13 1310.4511
2.17 2436.2571
2.20 1817.0617
2.23 1730.3180
2.27 1318.1596
2.30 1896.0203
2.33 1297.9768
2.37 1237.6704
2.40 1217.9809
2.43 1373.4733
2.47 1089.1348
2.50 1622.4286
2.53 1597.3168
2.57 1362.9883
2.60 1309.2958
2.63 1236.7608
2.67 1086.0700
2.70 1195.5229
4.90 2637.4812
4.93 2684.6163
4.97 2891.5337
5.00 2728.6590
# -----------------------------------------------------------------------------
# Transmission Spectrum
# -----------------------------------------------------------------------------
# Energy (eV) Coefficient
-5.00 0.0000
-4.97 0.0000
-4.93 0.0000
-4.90 0.0000
-4.87 0.0000
-3.10 0.0000
-3.07 0.0000
-3.03 0.0000
-3.00 0.0000
-2.97 0.0000
-2.93 0.0000
-2.90 0.0001
-2.87 0.0000
-2.83 0.0000
-2.80 0.0000
-2.77 0.0000
-2.73 0.0000
-2.70 0.0000
-2.67 0.0000
-2.63 0.0002
-2.60 0.0003
-2.57 0.0010
-2.53 0.0056
-2.50 0.1264
-2.47 0.0242
-2.43 0.0086
-2.40 0.0064
-2.37 0.0080
-2.33 0.0114
-2.30 0.0123
-2.27 0.0531
-2.23 0.0021
-2.20 0.0014
-2.17 0.0013
-2.13 0.0016
-2.10 0.0018
-2.07 0.0016
-2.03 0.0017
-2.00 0.0017
-1.97 0.0017
-1.93 0.0016
-1.90 0.0023
-1.87 0.0033
-1.83 0.0031
-1.80 0.0027
-1.77 0.0036
-1.73 0.0043
-1.70 0.0037
-1.67 0.0032
-1.63 0.0042
-1.60 0.0078
-1.57 0.0050
-1.53 0.0022
-1.50 0.0023
-1.47 0.0016
-1.43 0.0015
-1.40 0.0018
-1.37 0.0021
-1.33 0.0022
-1.30 0.0025
-1.27 0.0059
-1.23 0.0816
-1.20 0.0139
-1.17 0.0048
-1.13 0.0033
-1.10 0.0037
-1.07 0.0053
-1.03 0.0093
-1.00 0.0266
-0.97 0.3360
-0.93 0.0502
-0.90 0.0084
-0.87 0.0034
-0.83 0.0023
-0.80 0.0021
-0.77 0.0020
-0.73 0.0020
-0.70 0.0095
-0.67 0.0266
-0.63 0.0021
-0.60 0.0008
-0.57 0.0005
-0.53 0.0003
-0.50 0.0002
-0.47 0.0002
-0.43 0.0001
-0.40 0.0001
-0.37 0.0001
-0.33 0.0001
-0.30 0.0001
-0.27 0.0001
-0.23 0.0001
-0.20 0.0001
-0.17 0.0000
-0.13 0.0000
-0.10 0.0000
-0.07 0.0000
-0.03 0.0000
-0.00 0.0000
0.03 0.0000
0.07 0.0000
0.10 0.0000
0.13 0.0000
0.17 0.0000
0.20 0.0000
0.23 0.0000
0.27 0.0000
0.30 0.0000
0.33 0.0000
0.37 0.0000
0.40 0.0000
0.43 0.0000
0.47 0.0000
0.50 0.0000
0.53 0.0000
0.57 0.0000
0.60 0.0000
0.63 0.0000
0.67 0.0000
0.70 0.0000
0.73 0.0000
0.77 0.0000
0.80 0.0000
0.83 0.0000
0.87 0.0000
0.90 0.0000
0.93 0.0000
0.97 0.0000
1.00 0.0000
1.03 0.0000
1.07 0.0000
1.10 0.0000
1.13 0.0000
1.17 0.0000
1.20 0.0000
1.23 0.0000
1.27 0.0000
1.30 0.0000
1.33 0.0000
1.37 0.0000
1.40 0.0000
1.43 0.0000
1.47 0.0000
1.50 0.0000
1.53 0.0000
1.57 0.0000
1.60 0.0000
1.63 0.0000
1.67 0.0000
1.70 0.0000
1.73 0.0000
1.77 0.0000
1.80 0.0000
1.83 0.0000
1.87 0.0000
1.90 0.0001
1.93 0.0002
1.97 0.0000
2.00 0.0000
2.03 0.0001
2.07 0.0001
2.10 0.0001
2.13 0.0000
2.17 0.0000
2.20 0.0000
2.23 0.0000
2.27 0.0000
2.30 0.0000
2.33 0.0000
2.37 0.0000
2.40 0.0000
2.43 0.0000
2.47 0.0000
2.50 0.0000
2.53 0.0000
2.57 0.0000
2.60 0.0000
2.63 0.0000
2.67 0.0000
2.70 0.0000
2.73 0.0000
2.77 0.0000
2.80 0.0001
2.83 0.0001
2.87 0.0001
2.90 0.0000
2.93 0.0001
2.97 0.0001
3.00 0.0001
3.03 0.0001
3.07 0.0001
3.10 0.0001
3.13 0.0000
3.17 0.0001
3.20 0.0001
3.23 0.0001
3.27 0.0001
3.30 0.0003
3.33 0.0004
3.37 0.0002
3.40 0.0001
3.43 0.0001
3.47 0.0001
3.50 0.0001
3.53 0.0001
3.57 0.0002
3.60 0.0001
3.63 0.0002
3.67 0.0002
3.70 0.0003
3.73 0.0003
3.77 0.0004
3.80 0.0005
3.83 0.0005
3.87 0.0007
3.90 0.0008
3.93 0.0008
3.97 0.0007
4.00 0.0008
4.03 0.0009
4.07 0.0009
4.10 0.0011
4.13 0.0013
4.17 0.0015
4.20 0.0015
4.23 0.0019
4.27 0.0022
4.30 0.0025
4.33 0.0032
4.37 0.0040
4.40 0.0052
4.43 0.0063
4.47 0.0074
4.50 0.0083
4.53 0.0090
4.57 0.0124
4.60 0.0160
4.63 0.0176
4.67 0.0203
4.70 0.0225
4.73 0.0309
4.77 0.0402
4.80 0.0523
4.83 0.0664
4.87 0.0811
4.90 0.1045
4.93 0.1372
4.97 0.1883
5.00 0.2179
Terminated Normally
Run finished at Fri Aug 15 21:56:32 2008!
# -----------------------------------------------------------------------------
# Electrode Voltages
# -----------------------------------------------------------------------------
Voltage at Electrode 0 = 0.50 V
Voltage at Electrode 1 = -0.50 V
333 Li q = 1.88239 [ s: 0.787, py: 0.276, pz: 0.549, px: 0.271 ]
334 Li q = 1.59546 [ s: 0.685, py: 0.248, pz: 0.419, px: 0.243 ]
335 Li q = 1.86874 [ s: 0.785, py: 0.273, pz: 0.543, px: 0.267 ]
#-------------------------------------------------------------------------------
# Total Charge = 596.71118
#-------------------------------------------------------------------------------
4.59229902377e-09 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-5.00 0.0000
-4.97 0.0000
-4.93 0.0000
-4.90 0.0001
-4.87 0.0001
-4.83 0.0001
-4.80 0.0001
-4.77 0.0001
-4.73 0.0006
-4.70 0.0001
-4.67 0.0001
-4.63 0.0001
-4.60 0.0002
-4.57 0.0002
-4.53 0.0002
-4.50 0.0003
-4.47 0.0004
-4.43 0.0005
-4.40 0.0006
-4.37 0.0009
-4.33 0.0013
-4.30 0.0026
-4.27 0.0103
-4.23 0.6788
-2.47 2882.7012
-2.43 800.7201
-2.40 959.7947
-2.37 782.9326
-2.33 829.8132
-2.30 1012.7340
-2.27 4915.3011
-2.23 2332.1604
-2.20 1385.9985
-2.17 917.2769
-2.13 1092.4515
-2.10 1350.2697
-2.07 1038.7596
-2.03 1414.2912
-2.00 1601.2089
-1.97 1895.2398
-1.93 1672.5264
-1.90 1519.8909
-0.57 2361.4234
-0.53 1855.8303
-0.50 2028.8932
-0.47 2080.6461
-0.43 1682.4054
-0.40 1787.4989
-0.37 1725.3778
-0.33 1945.9914
-0.30 2220.8002
-0.27 2584.3840
-0.23 2102.4505
-0.20 2046.9879
-0.17 2180.6539
-0.13 2239.5884
-0.10 2033.6480
-0.07 2111.6165
-0.03 2065.0401
-0.00 2873.9359
0.03 2521.8004
0.07 2553.0140
0.10 2366.6894
0.13 2096.2282
0.17 2102.0022
0.20 2131.5583
0.23 2061.8990
0.27 2204.6415
0.30 2259.0762
0.33 2420.7524
0.37 2588.1528
0.40 2202.1876
1.97 1367.1237
2.00 1907.7400
2.03 2326.9541
2.07 3645.8869
2.10 2884.6644
2.13 1310.4511
2.17 2436.2571
2.20 1817.0617
2.23 1730.3180
2.27 1318.1596
2.30 1896.0203
2.33 1297.9768
2.37 1237.6704
2.40 1217.9809
2.43 1373.4733
2.47 1089.1348
2.50 1622.4286
2.53 1597.3168
2.57 1362.9883
2.60 1309.2958
2.63 1236.7608
2.67 1086.0700
2.70 1195.5229
4.90 2637.4812
4.93 2684.6163
4.97 2891.5337
5.00 2728.6590
# -----------------------------------------------------------------------------
# Transmission Spectrum
# -----------------------------------------------------------------------------
# Energy (eV) Coefficient
-5.00 0.0000
-4.97 0.0000
-4.93 0.0000
-4.90 0.0000
-4.87 0.0000
-3.10 0.0000
-3.07 0.0000
-3.03 0.0000
-3.00 0.0000
-2.97 0.0000
-2.93 0.0000
-2.90 0.0001
-2.87 0.0000
-2.83 0.0000
-2.80 0.0000
-2.77 0.0000
-2.73 0.0000
-2.70 0.0000
-2.67 0.0000
-2.63 0.0002
-2.60 0.0003
-2.57 0.0010
-2.53 0.0056
-2.50 0.1264
-2.47 0.0242
-2.43 0.0086
-2.40 0.0064
-2.37 0.0080
-2.33 0.0114
-2.30 0.0123
-2.27 0.0531
-2.23 0.0021
-2.20 0.0014
-2.17 0.0013
-2.13 0.0016
-2.10 0.0018
-2.07 0.0016
-2.03 0.0017
-2.00 0.0017
-1.97 0.0017
-1.93 0.0016
-1.90 0.0023
-1.87 0.0033
-1.83 0.0031
-1.80 0.0027
-1.77 0.0036
-1.73 0.0043
-1.70 0.0037
-1.67 0.0032
-1.63 0.0042
-1.60 0.0078
-1.57 0.0050
-1.53 0.0022
-1.50 0.0023
-1.47 0.0016
-1.43 0.0015
-1.40 0.0018
-1.37 0.0021
-1.33 0.0022
-1.30 0.0025
-1.27 0.0059
-1.23 0.0816
-1.20 0.0139
-1.17 0.0048
-1.13 0.0033
-1.10 0.0037
-1.07 0.0053
-1.03 0.0093
-1.00 0.0266
-0.97 0.3360
-0.93 0.0502
-0.90 0.0084
-0.87 0.0034
-0.83 0.0023
-0.80 0.0021
-0.77 0.0020
-0.73 0.0020
-0.70 0.0095
-0.67 0.0266
-0.63 0.0021
-0.60 0.0008
-0.57 0.0005
-0.53 0.0003
-0.50 0.0002
-0.47 0.0002
-0.43 0.0001
-0.40 0.0001
-0.37 0.0001
-0.33 0.0001
-0.30 0.0001
-0.27 0.0001
-0.23 0.0001
-0.20 0.0001
-0.17 0.0000
-0.13 0.0000
-0.10 0.0000
-0.07 0.0000
-0.03 0.0000
-0.00 0.0000
0.03 0.0000
0.07 0.0000
0.10 0.0000
0.13 0.0000
0.17 0.0000
0.20 0.0000
0.23 0.0000
0.27 0.0000
0.30 0.0000
0.33 0.0000
0.37 0.0000
0.40 0.0000
0.43 0.0000
0.47 0.0000
0.50 0.0000
0.53 0.0000
0.57 0.0000
0.60 0.0000
0.63 0.0000
0.67 0.0000
0.70 0.0000
0.73 0.0000
0.77 0.0000
0.80 0.0000
0.83 0.0000
0.87 0.0000
0.90 0.0000
0.93 0.0000
0.97 0.0000
1.00 0.0000
1.03 0.0000
1.07 0.0000
1.10 0.0000
1.13 0.0000
1.17 0.0000
1.20 0.0000
1.23 0.0000
1.27 0.0000
1.30 0.0000
1.33 0.0000
1.37 0.0000
1.40 0.0000
1.43 0.0000
1.47 0.0000
1.50 0.0000
1.53 0.0000
1.57 0.0000
1.60 0.0000
1.63 0.0000
1.67 0.0000
1.70 0.0000
1.73 0.0000
1.77 0.0000
1.80 0.0000
1.83 0.0000
1.87 0.0000
1.90 0.0001
1.93 0.0002
1.97 0.0000
2.00 0.0000
2.03 0.0001
2.07 0.0001
2.10 0.0001
2.13 0.0000
2.17 0.0000
2.20 0.0000
2.23 0.0000
2.27 0.0000
2.30 0.0000
2.33 0.0000
2.37 0.0000
2.40 0.0000
2.43 0.0000
2.47 0.0000
2.50 0.0000
2.53 0.0000
2.57 0.0000
2.60 0.0000
2.63 0.0000
2.67 0.0000
2.70 0.0000
2.73 0.0000
2.77 0.0000
2.80 0.0001
2.83 0.0001
2.87 0.0001
2.90 0.0000
2.93 0.0001
2.97 0.0001
3.00 0.0001
3.03 0.0001
3.07 0.0001
3.10 0.0001
3.13 0.0000
3.17 0.0001
3.20 0.0001
3.23 0.0001
3.27 0.0001
3.30 0.0003
3.33 0.0004
3.37 0.0002
3.40 0.0001
3.43 0.0001
3.47 0.0001
3.50 0.0001
3.53 0.0001
3.57 0.0002
3.60 0.0001
3.63 0.0002
3.67 0.0002
3.70 0.0003
3.73 0.0003
3.77 0.0004
3.80 0.0005
3.83 0.0005
3.87 0.0007
3.90 0.0008
3.93 0.0008
3.97 0.0007
4.00 0.0008
4.03 0.0009
4.07 0.0009
4.10 0.0011
4.13 0.0013
4.17 0.0015
4.20 0.0015
4.23 0.0019
4.27 0.0022
4.30 0.0025
4.33 0.0032
4.37 0.0040
4.40 0.0052
4.43 0.0063
4.47 0.0074
4.50 0.0083
4.53 0.0090
4.57 0.0124
4.60 0.0160
4.63 0.0176
4.67 0.0203
4.70 0.0225
4.73 0.0309
4.77 0.0402
4.80 0.0523
4.83 0.0664
4.87 0.0811
4.90 0.1045
4.93 0.1372
4.97 0.1883
5.00 0.2179
Terminated Normally
Run finished at Fri Aug 15 21:56:32 2008!
13
General Questions and Answers / Can anyone tell me is the calculated results right or not?
« on: November 20, 2009, 13:43 »
As you can see, I have calculated the transmission apectra for a two probe model, first, the results like this:
# Electrode Voltages
# -----------------------------------------------------------------------------
Voltage at Electrode 0 = 0.50 V
Voltage at Electrode 1 = -0.50 V
334 Li q = 1.59730 [ s: 0.686, py: 0.248, pz: 0.421, px: 0.243 ]
335 Li q = 1.86994 [ s: 0.786, py: 0.273, pz: 0.544, px: 0.267 ]
#-------------------------------------------------------------------------------
# Total Charge = 597.71486
#-------------------------------------------------------------------------------
6.57893849447e-10 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-5.00 0.0018
-4.97 0.0001
-4.93 0.0000
-2.53 579.6176
-2.50 1154.2454
-2.47 1102.2968
-2.43 524.1090
-0.27 2601.1999
-0.23 2123.6188
-0.20 2050.1497
-0.17 2200.1483
-0.13 2252.9818
-0.10 2061.0337
-0.07 2122.2064
-0.03 2097.8951
-0.00 2925.4176
0.03 2584.9053
0.07 2611.8116
0.10 2361.7115
0.13 2121.0169
0.17 2150.3446
0.20 2209.3314
0.23 2133.2467
0.27 2274.1125
0.30 2285.1844
4.50 3409.8495
4.53 3378.1183
4.57 3237.0752
5.00 3740.9722
# -----------------------------------------------------------------------------
# Transmission Spectrum
# -----------------------------------------------------------------------------
# Energy (eV) Coefficient
-5.00 0.0000
-4.97 0.0000
-4.93 0.0000
-3.40 0.0000
-3.37 0.0000
-3.33 0.0000
-3.30 0.0000
-2.60 0.0000
-2.57 0.0000
-2.53 0.0000
-2.50 0.0000
-2.47 0.0001
-2.43 0.0000
-2.40 0.0000
-2.37 0.0000
-2.33 0.0001
-2.30 0.0001
-2.27 0.0001
-2.23 0.0002
-2.20 0.0002
-2.17 0.0002
-2.13 0.0004
-2.10 0.0007
-2.07 0.0009
-2.03 0.0007
-2.00 0.0004
-1.97 0.0003
-1.93 0.0002
-1.90 0.0001
-1.87 0.0001
-1.83 0.0001
-1.80 0.0001
-1.77 0.0001
-1.73 0.0001
-1.70 0.0001
-1.67 0.0001
-1.63 0.0000
-1.60 0.0000
-1.57 0.0000
-1.53 0.0000
-1.50 0.0000
-1.47 0.0000
-1.43 0.0000
-1.40 0.0000
-1.37 0.0000
-1.33 0.0000
-1.30 0.0000
-1.27 0.0000
-1.23 0.0000
-1.20 0.0000
-1.17 0.0000
-1.13 0.0000
-1.10 0.0000
-1.07 0.0000
-1.03 0.0000
-1.00 0.0000
-0.97 0.0000
-0.93 0.0000
-0.90 0.0000
-0.87 0.0000
-0.83 0.0000
-0.80 0.0000
-0.77 0.0000
-0.73 0.0000
-0.70 0.0000
-0.67 0.0000
-0.63 0.0000
-0.60 0.0000
-0.57 0.0000
-0.53 0.0000
-0.50 0.0000
-0.47 0.0000
-0.43 0.0000
-0.40 0.0000
-0.37 0.0000
-0.33 0.0000
-0.30 0.0000
-0.27 0.0000
-0.23 0.0000
-0.20 0.0000
-0.17 0.0000
-0.13 0.0000
-0.10 0.0000
-0.07 0.0000
-0.03 0.0000
-0.00 0.0000
0.03 0.0000
0.07 0.0000
0.10 0.0000
0.13 0.0000
0.17 0.0000
0.20 0.0000
0.23 0.0000
0.27 0.0000
0.30 0.0000
0.33 0.0000
0.37 0.0000
0.40 0.0000
0.43 0.0000
0.47 0.0000
0.50 0.0000
0.53 0.0000
0.57 0.0000
0.60 0.0000
0.63 0.0000
0.67 0.0000
0.70 0.0000
0.73 0.0000
0.77 0.0000
0.80 0.0000
0.83 0.0000
0.87 0.0000
0.90 0.0000
0.93 0.0000
0.97 0.0000
1.00 0.0000
1.03 0.0000
1.07 0.0000
1.10 0.0000
1.13 0.0000
1.17 0.0000
1.20 0.0000
1.23 0.0000
1.27 0.0000
1.30 0.0000
1.33 0.0000
1.37 0.0000
1.40 0.0000
1.43 0.0000
1.47 0.0000
1.50 0.0000
1.53 0.0000
1.57 0.0000
1.60 0.0000
1.63 0.0000
1.67 0.0000
1.70 0.0000
1.73 0.0000
1.77 0.0000
1.80 0.0000
1.83 0.0000
1.87 0.0001
1.90 0.0002
1.93 0.0001
1.97 0.0001
2.00 0.0001
2.03 0.0002
2.07 0.0001
2.10 0.0001
2.13 0.0001
2.17 0.0001
2.20 0.0000
2.23 0.0000
2.27 0.0001
2.30 0.0001
2.33 0.0001
2.37 0.0001
2.40 0.0001
2.43 0.0001
2.47 0.0001
2.50 0.0002
2.53 0.0002
2.57 0.0001
2.60 0.0001
2.63 0.0001
2.67 0.0001
2.70 0.0001
2.73 0.0007
2.77 0.0002
2.80 0.0004
2.83 0.0005
2.87 0.0005
2.90 0.0009
2.93 0.0012
2.97 0.0024
3.00 0.0003
3.03 0.0008
3.07 0.0005
3.10 0.0003
3.13 0.0013
3.17 0.0009
3.20 0.0017
3.23 0.0008
3.27 0.0015
3.30 0.0015
3.33 0.0019
3.37 0.0007
3.40 0.0016
3.43 0.0011
3.47 0.0012
3.50 0.0021
3.53 0.0023
3.57 0.0024
3.60 0.0040
3.63 0.0060
3.67 0.0086
3.70 0.0146
3.73 0.0142
3.77 0.0202
3.80 0.0378
3.83 0.0399
3.87 0.0527
3.90 0.0736
3.93 0.0904
3.97 0.1059
4.00 0.1914
4.03 0.2494
4.07 0.4870
4.10 0.7265
4.13 0.7654
4.17 0.6731
4.20 0.5017
4.23 0.4464
4.27 0.4008
4.30 0.3720
4.33 0.3907
4.37 0.4191
4.40 0.4726
4.43 0.5987
4.47 0.8329
4.50 1.0066
4.53 1.0108
4.57 0.8232
4.60 0.7792
4.63 0.8757
4.67 1.2161
4.70 1.3687
4.73 1.3299
4.77 1.4847
4.80 1.6210
4.83 1.4962
4.87 1.5924
4.90 1.7717
4.93 1.5783
4.97 1.6270
5.00 1.8702
Terminated Normally
Run finished at Mon Aug 11 23:19:57 2008!
# Electrode Voltages
# -----------------------------------------------------------------------------
Voltage at Electrode 0 = 0.50 V
Voltage at Electrode 1 = -0.50 V
334 Li q = 1.59730 [ s: 0.686, py: 0.248, pz: 0.421, px: 0.243 ]
335 Li q = 1.86994 [ s: 0.786, py: 0.273, pz: 0.544, px: 0.267 ]
#-------------------------------------------------------------------------------
# Total Charge = 597.71486
#-------------------------------------------------------------------------------
6.57893849447e-10 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-5.00 0.0018
-4.97 0.0001
-4.93 0.0000
-2.53 579.6176
-2.50 1154.2454
-2.47 1102.2968
-2.43 524.1090
-0.27 2601.1999
-0.23 2123.6188
-0.20 2050.1497
-0.17 2200.1483
-0.13 2252.9818
-0.10 2061.0337
-0.07 2122.2064
-0.03 2097.8951
-0.00 2925.4176
0.03 2584.9053
0.07 2611.8116
0.10 2361.7115
0.13 2121.0169
0.17 2150.3446
0.20 2209.3314
0.23 2133.2467
0.27 2274.1125
0.30 2285.1844
4.50 3409.8495
4.53 3378.1183
4.57 3237.0752
5.00 3740.9722
# -----------------------------------------------------------------------------
# Transmission Spectrum
# -----------------------------------------------------------------------------
# Energy (eV) Coefficient
-5.00 0.0000
-4.97 0.0000
-4.93 0.0000
-3.40 0.0000
-3.37 0.0000
-3.33 0.0000
-3.30 0.0000
-2.60 0.0000
-2.57 0.0000
-2.53 0.0000
-2.50 0.0000
-2.47 0.0001
-2.43 0.0000
-2.40 0.0000
-2.37 0.0000
-2.33 0.0001
-2.30 0.0001
-2.27 0.0001
-2.23 0.0002
-2.20 0.0002
-2.17 0.0002
-2.13 0.0004
-2.10 0.0007
-2.07 0.0009
-2.03 0.0007
-2.00 0.0004
-1.97 0.0003
-1.93 0.0002
-1.90 0.0001
-1.87 0.0001
-1.83 0.0001
-1.80 0.0001
-1.77 0.0001
-1.73 0.0001
-1.70 0.0001
-1.67 0.0001
-1.63 0.0000
-1.60 0.0000
-1.57 0.0000
-1.53 0.0000
-1.50 0.0000
-1.47 0.0000
-1.43 0.0000
-1.40 0.0000
-1.37 0.0000
-1.33 0.0000
-1.30 0.0000
-1.27 0.0000
-1.23 0.0000
-1.20 0.0000
-1.17 0.0000
-1.13 0.0000
-1.10 0.0000
-1.07 0.0000
-1.03 0.0000
-1.00 0.0000
-0.97 0.0000
-0.93 0.0000
-0.90 0.0000
-0.87 0.0000
-0.83 0.0000
-0.80 0.0000
-0.77 0.0000
-0.73 0.0000
-0.70 0.0000
-0.67 0.0000
-0.63 0.0000
-0.60 0.0000
-0.57 0.0000
-0.53 0.0000
-0.50 0.0000
-0.47 0.0000
-0.43 0.0000
-0.40 0.0000
-0.37 0.0000
-0.33 0.0000
-0.30 0.0000
-0.27 0.0000
-0.23 0.0000
-0.20 0.0000
-0.17 0.0000
-0.13 0.0000
-0.10 0.0000
-0.07 0.0000
-0.03 0.0000
-0.00 0.0000
0.03 0.0000
0.07 0.0000
0.10 0.0000
0.13 0.0000
0.17 0.0000
0.20 0.0000
0.23 0.0000
0.27 0.0000
0.30 0.0000
0.33 0.0000
0.37 0.0000
0.40 0.0000
0.43 0.0000
0.47 0.0000
0.50 0.0000
0.53 0.0000
0.57 0.0000
0.60 0.0000
0.63 0.0000
0.67 0.0000
0.70 0.0000
0.73 0.0000
0.77 0.0000
0.80 0.0000
0.83 0.0000
0.87 0.0000
0.90 0.0000
0.93 0.0000
0.97 0.0000
1.00 0.0000
1.03 0.0000
1.07 0.0000
1.10 0.0000
1.13 0.0000
1.17 0.0000
1.20 0.0000
1.23 0.0000
1.27 0.0000
1.30 0.0000
1.33 0.0000
1.37 0.0000
1.40 0.0000
1.43 0.0000
1.47 0.0000
1.50 0.0000
1.53 0.0000
1.57 0.0000
1.60 0.0000
1.63 0.0000
1.67 0.0000
1.70 0.0000
1.73 0.0000
1.77 0.0000
1.80 0.0000
1.83 0.0000
1.87 0.0001
1.90 0.0002
1.93 0.0001
1.97 0.0001
2.00 0.0001
2.03 0.0002
2.07 0.0001
2.10 0.0001
2.13 0.0001
2.17 0.0001
2.20 0.0000
2.23 0.0000
2.27 0.0001
2.30 0.0001
2.33 0.0001
2.37 0.0001
2.40 0.0001
2.43 0.0001
2.47 0.0001
2.50 0.0002
2.53 0.0002
2.57 0.0001
2.60 0.0001
2.63 0.0001
2.67 0.0001
2.70 0.0001
2.73 0.0007
2.77 0.0002
2.80 0.0004
2.83 0.0005
2.87 0.0005
2.90 0.0009
2.93 0.0012
2.97 0.0024
3.00 0.0003
3.03 0.0008
3.07 0.0005
3.10 0.0003
3.13 0.0013
3.17 0.0009
3.20 0.0017
3.23 0.0008
3.27 0.0015
3.30 0.0015
3.33 0.0019
3.37 0.0007
3.40 0.0016
3.43 0.0011
3.47 0.0012
3.50 0.0021
3.53 0.0023
3.57 0.0024
3.60 0.0040
3.63 0.0060
3.67 0.0086
3.70 0.0146
3.73 0.0142
3.77 0.0202
3.80 0.0378
3.83 0.0399
3.87 0.0527
3.90 0.0736
3.93 0.0904
3.97 0.1059
4.00 0.1914
4.03 0.2494
4.07 0.4870
4.10 0.7265
4.13 0.7654
4.17 0.6731
4.20 0.5017
4.23 0.4464
4.27 0.4008
4.30 0.3720
4.33 0.3907
4.37 0.4191
4.40 0.4726
4.43 0.5987
4.47 0.8329
4.50 1.0066
4.53 1.0108
4.57 0.8232
4.60 0.7792
4.63 0.8757
4.67 1.2161
4.70 1.3687
4.73 1.3299
4.77 1.4847
4.80 1.6210
4.83 1.4962
4.87 1.5924
4.90 1.7717
4.93 1.5783
4.97 1.6270
5.00 1.8702
Terminated Normally
Run finished at Mon Aug 11 23:19:57 2008!
14
General Questions and Answers / Re: what do the three SCF calculations mean?
« on: November 16, 2009, 09:54 »
I also interested in the SCF calculation. As far as I know, calculations should be carried out in two steps. first, the SCF calculation; second, the physical properties caoculation.
For example, if we want calculate the transmission spectra of a li-h2-li model, we can first perform the SCF calculation, and got the corresponding nc file, and then calculate the TRANS SPECTRA.
Now, if we have setted all the parameters in the method menu, and performed the SCF calculation, and got the nc file, How can we know is the self-consistent calculation convergenced or not? Should we determined it by the nc file or the log out results, or /and any other parameters?
thanks!
For example, if we want calculate the transmission spectra of a li-h2-li model, we can first perform the SCF calculation, and got the corresponding nc file, and then calculate the TRANS SPECTRA.
Now, if we have setted all the parameters in the method menu, and performed the SCF calculation, and got the nc file, How can we know is the self-consistent calculation convergenced or not? Should we determined it by the nc file or the log out results, or /and any other parameters?
thanks!
15
General Questions and Answers / Re: Can ATK be used to study the weak connected molecule?
« on: November 13, 2009, 09:44 »
The referee: how do you know that your system is not weakly coupled?
"A simple answer is that you assume that it isn't... " it means you should think that your system is coupled very well, not a weakly coupled system, and give a reasonable complete explaination for this.
"A simple answer is that you assume that it isn't... " it means you should think that your system is coupled very well, not a weakly coupled system, and give a reasonable complete explaination for this.