Author Topic: Can anyone tell me is the calculated results right or not? (Read 9075 times)

yangzw1985 · « **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!

yangzw1985 · « **Reply #1 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!

yangzw1985 · « **Reply #2 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!

Nordland · « **Reply #3 on:** November 20, 2009, 14:18 »

If the transmission spectrum is zero in that interval, there are no transport of electrons and hence no current.

The results is properly right, but you have not shown your system so it is hard to give a qualified answer if
your system is correctly calculated.

yangzw1985 · « **Reply #4 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.

nori · « **Reply #5 on:** November 20, 2009, 15:32 »

Your calculation result means that transmission coefficients around fermi level are not zero but less than 5e-5.
I recommend that you use the method in ATK manual in order to get more precise transmission spectrum.

http://www.quantumwise.com/documents/manuals/ATK-2008.10/ref.calculatetransmissionspectrum.html

By the way,
>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 ]

I feel that the mulliken population of Li elements is strange because it should be around 1.
In my experience, I sometimes get unphysical mulliken population with ElectrodeConstraints.Off.
Then using "ElectrodeConstraints.RealSpaceDensity" can resolve the issue.

yangzw1985 · « **Reply #6 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!

yangzw1985 · « **Reply #7 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!

yangzw1985 · « **Reply #8 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!

ugglebot · « **Reply #9 on:** November 25, 2009, 11:58 »

To understand why you get the results you see is precisely your task as a researcher.

Yes, the results are correct - ATK has computed the correct results based on your input. Your real question should be "is the input correct", and again, only you can answer that as only you know what you are trying to compute.

The community can help you with by providing some insight into specific questions, like "is 3x3x1 appropriate k-point sampling" or "do I need a very large mesh cut-off for gold", etc. But I don't think it's appropriate to ask someone else to do your research for you.

yangzw1985 · « **Reply #10 on:** November 25, 2009, 12:55 »

Thank you, ugglebot!

From your suggestion, I have modified my last post.

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yangzw1985

Can anyone tell me is the calculated results right or not?

yangzw1985

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yangzw1985

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Nordland

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yangzw1985

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Re: Can anyone tell me is the calculated results right or not?

yangzw1985

Re: Can anyone tell me is the calculated results right or not?

yangzw1985

Re: Can anyone tell me is the calculated results right or not?

yangzw1985

Re: Can anyone tell me is the calculated results right or not?

ugglebot

Re: Can anyone tell me is the calculated results right or not?

yangzw1985

Re: Can anyone tell me is the calculated results right or not?