1
General Questions and Answers / Re: The calculation of Indium Arsenide
« on: August 7, 2012, 23:14 »
Then what about other properties, I mean would it affected other properties as well?
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2
General Questions and Answers / Re: The calculation of Indium Arsenide
« on: August 7, 2012, 05:41 »
Yeah, my origin calculation is done using GGA ... however, what I am concerned about is that if the band gap could be precisely predicted?
3
General Questions and Answers / Re: The calculation of Indium Arsenide
« on: August 7, 2012, 00:55 »
So DFT could not precisely predict the bandgap of semiconductor, which I think is pretty important in latter analysis?
Yeah, I have try 12*12*12, in whose result the Fermi level did not also stay in the middle, a little up I am afraid..
Yeah, I have try 12*12*12, in whose result the Fermi level did not also stay in the middle, a little up I am afraid..
4
General Questions and Answers / The calculation of Indium Arsenide
« on: August 6, 2012, 04:13 »
I used ATK to calculate the band structure of Indium Arsenide (the script and result is attached) under two different k point sampling, however, I found the band gap I got is ~0.7 which is larger than reported 0.35 eV. In addition, the split off band did not show in my calculated band structure.
I also found the the zero energy level shift with different k point sampling (3*3*3 and 6*6*6), what would be the reason for the phenomenon I mention?
I also found the the zero energy level shift with different k point sampling (3*3*3 and 6*6*6), what would be the reason for the phenomenon I mention?
5
General Questions and Answers / Plot separate transmission eigenstate in the same picture
« on: April 12, 2012, 12:32 »
In the version of ATK 11.8.2, the transmission eigenstate is calucated with separate contribution from left and right. Therefore, how to show the eigenstate of the whole device in the same device configuration?
6
General Questions and Answers / About the energy window of transmission spectrum calculation
« on: February 10, 2012, 13:24 »
The current is obtained by integrating the transmission spectrum at a given bias voltage(e.g. -1 V) and the range of integration is the chemical potential of the right and left electrode. So is it reasonable to define the energy window for transmission spectrum by the bias( e.g. [-0.5, 0.5] and zero energy is aligned to average Fermi level) thus reduce calculation time.
I notice one tutorial "Graphene Junction Device" (page 11)mention that both valence and conduction band edges of the central region should within the energy range of the transmission spectrum to obtain accurate conductance, so I am a little confused that whether the strategy I mention before is improper or not?
I notice one tutorial "Graphene Junction Device" (page 11)mention that both valence and conduction band edges of the central region should within the energy range of the transmission spectrum to obtain accurate conductance, so I am a little confused that whether the strategy I mention before is improper or not?
7
General Questions and Answers / Re: A puzzle of stop of ATK
« on: October 7, 2011, 02:17 »
I have try to run the calculation, but it stop in the same way...
8
General Questions and Answers / A puzzle of stop of ATK
« on: October 6, 2011, 08:29 »
When a calculation goes for a few hours, the windows report "vnl.exe stop working" and the related files are as follows:
C:\Users\liyongjun\AppData\Local\Temp\WER375B.tmp.WERInternalMetadata.xml
C:\Users\liyongjun\AppData\Local\Temp\WER5289.tmp.appcompat.txt
C:\Users\liyongjun\AppData\Local\Temp\WER54FA.tmp.mdmp
what's wrong with it? and is something related to my models? (the script is attached)
C:\Users\liyongjun\AppData\Local\Temp\WER375B.tmp.WERInternalMetadata.xml
C:\Users\liyongjun\AppData\Local\Temp\WER5289.tmp.appcompat.txt
C:\Users\liyongjun\AppData\Local\Temp\WER54FA.tmp.mdmp
what's wrong with it? and is something related to my models? (the script is attached)
9
General Questions and Answers / Re: A warning about convergence when calculating transport properties
« on: September 6, 2011, 09:24 »
Thanks! That's quite instructive!
10
General Questions and Answers / Re: A warning about convergence when calculating transport properties
« on: September 4, 2011, 14:44 »
Actually I find it hard to test k-point for device calculation. As the unit cell(the second attachment) used in the device construction(the first attachment) is different from the unit cell of bulk (the third attachment). It is not possible to calculate the band structure using the unit cell shown in the first attachment.
So how can I find the suitable k-point for device calculation?
So how can I find the suitable k-point for device calculation?
11
General Questions and Answers / Re: A warning about convergence when calculating transport properties
« on: August 1, 2011, 03:02 »
Can I set the electron temperature to 1000K as suggested in the tutorial to improve the convergence? Will it affect the accuracy of the result?
12
General Questions and Answers / A warning about convergence when calculating transport properties
« on: July 30, 2011, 12:33 »
I calculate the transport properties of the bulk MoS2 with a N atom substitute S in the central region, there is no warning when the bias is 0 or 0.2 V, but when the electrode bias is 0.4V, I got the following warning(just part of the log)
What is the problem and how to solve the problem of the convergence of my system?
As there is comment saying the upload is full, I have to paste my script below
In the setting,the k-point sampling is kA=1,KB=3,Kc=100,and the nA, nB in transmission spectrum calculation is 1 and 100 respectively.
Quote
| 83 S [ 5.000 , 7.298 , 21.330 ] 6.08322 0.08322 |the script is also attached
+------------------------------------------------------------------------------+
| 99 E = -177.533 dE = 2.215149e-01 dH = 3.054094e-01 |
+------------------------------------------------------------------------------+
########################################################
# #
# Warning: The calculation did not converge to the requested tolerance! #
# #
########################################################
What is the problem and how to solve the problem of the convergence of my system?
As there is comment saying the upload is full, I have to paste my script below
Code
# -------------------------------------------------------------
# TwoProbe configuration
# -------------------------------------------------------------
# -------------------------------------------------------------
# Left electrode
# -------------------------------------------------------------
# Set up lattice
vector_a = [13.172, 0.0, 0.0]*Angstrom
vector_b = [0.0, 10.94656, 0.0]*Angstrom
vector_c = [0.0, 0.0, 9.48]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
left_electrode_elements = [Molybdenum, Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Molybdenum,
Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Sulfur, Molybdenum,
Sulfur, Sulfur, Molybdenum, Sulfur, Molybdenum, Molybdenum, Sulfur,
Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Molybdenum, Sulfur,
Sulfur, Sulfur, Sulfur, Molybdenum, Sulfur, Sulfur, Sulfur,
Molybdenum]
# Define coordinates
left_electrode_coordinates = [[ 6.586 , 0.912215 , 0.79 ],
[ 8.172 , 4.561065 , 0.79 ],
[ 8.172 , 10.034345 , 0.79 ],
[ 5. , 10.034345 , 0.79 ],
[ 5. , 4.561065 , 0.79 ],
[ 6.586 , 6.385495 , 0.79 ],
[ 6.586 , 9.122135 , 2.37 ],
[ 8.172 , 1.824425 , 2.37 ],
[ 8.172 , 7.297705 , 2.37 ],
[ 5. , 7.297705 , 2.37 ],
[ 5. , 1.824425 , 2.37 ],
[ 6.586 , 3.648855 , 2.37 ],
[ 8.172 , 4.561065 , 3.95 ],
[ 6.586 , 6.385495 , 3.95 ],
[ 5. , 4.561065 , 3.95 ],
[ 5. , 10.034345 , 3.95 ],
[ 6.586 , 0.912215 , 3.95 ],
[ 8.172 , 10.034345 , 3.95 ],
[ 6.586 , 9.122135 , 5.53 ],
[ 6.586 , 3.648855 , 5.53 ],
[ 5. , 7.297705 , 5.53 ],
[ 8.172 , 1.824425 , 5.53 ],
[ 8.172 , 7.297705 , 5.53 ],
[ 5. , 1.824425 , 5.53 ],
[ 8.17273822, 4.5597421 , 7.10893146],
[ 6.58779066, 6.38548616, 7.10976081],
[ 6.586 , 0.912215 , 7.11 ],
[ 5. , 10.034345 , 7.11 ],
[ 8.172 , 10.034345 , 7.11 ],
[ 5.01682695, 4.55707024, 7.14298238],
[ 8.1721717 , 1.82501485, 8.68790182],
[ 6.586 , 9.122135 , 8.69 ],
[ 8.17229847, 7.29879878, 8.69131041],
[ 5.01731892, 1.85637138, 8.70283463],
[ 5.01756127, 7.27016182, 8.71088609],
[ 6.62346376, 3.68354863, 8.74905406]]*Angstrom
# Set up configuration
left_electrode = BulkConfiguration(
bravais_lattice=left_electrode_lattice,
elements=left_electrode_elements,
cartesian_coordinates=left_electrode_coordinates
)
# -------------------------------------------------------------
# Right electrode
# -------------------------------------------------------------
# Set up lattice
vector_a = [13.172, 0.0, 0.0]*Angstrom
vector_b = [0.0, 10.94656, 0.0]*Angstrom
vector_c = [0.0, 0.0, 9.48]*Angstrom
right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
right_electrode_elements = [Sulfur, Sulfur, Molybdenum, Sulfur, Molybdenum, Sulfur, Molybdenum,
Sulfur, Sulfur, Molybdenum, Sulfur, Sulfur, Sulfur, Sulfur,
Sulfur, Sulfur, Molybdenum, Molybdenum, Molybdenum, Sulfur, Sulfur,
Molybdenum, Sulfur, Sulfur, Molybdenum, Molybdenum, Sulfur, Sulfur,
Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Molybdenum,
Sulfur]
# Define coordinates
right_electrode_coordinates = [[ 5.01688382, 4.5571484 , 0.75677638],
[ 5. , 10.034345 , 0.79 ],
[ 6.586 , 0.912215 , 0.79 ],
[ 8.172 , 10.034345 , 0.79 ],
[ 6.58766598, 6.38544301, 0.790323 ],
[ 8.17260236, 4.55959415, 0.79112081],
[ 6.586 , 9.122135 , 2.37 ],
[ 5. , 1.824425 , 2.37 ],
[ 8.172 , 7.297705 , 2.37 ],
[ 6.586 , 3.648855 , 2.37 ],
[ 8.172 , 1.824425 , 2.37 ],
[ 5. , 7.297705 , 2.37 ],
[ 8.172 , 4.561065 , 3.95 ],
[ 8.172 , 10.034345 , 3.95 ],
[ 5. , 10.034345 , 3.95 ],
[ 5. , 4.561065 , 3.95 ],
[ 6.586 , 0.912215 , 3.95 ],
[ 6.586 , 6.385495 , 3.95 ],
[ 6.586 , 9.122135 , 5.53 ],
[ 8.172 , 7.297705 , 5.53 ],
[ 5. , 1.824425 , 5.53 ],
[ 6.586 , 3.648855 , 5.53 ],
[ 5. , 7.297705 , 5.53 ],
[ 8.172 , 1.824425 , 5.53 ],
[ 6.586 , 0.912215 , 7.11 ],
[ 6.586 , 6.385495 , 7.11 ],
[ 5. , 10.034345 , 7.11 ],
[ 5. , 4.561065 , 7.11 ],
[ 8.172 , 10.034345 , 7.11 ],
[ 8.172 , 4.561065 , 7.11 ],
[ 8.172 , 7.297705 , 8.69 ],
[ 8.172 , 1.824425 , 8.69 ],
[ 5. , 1.824425 , 8.69 ],
[ 6.586 , 9.122135 , 8.69 ],
[ 6.586 , 3.648855 , 8.69 ],
[ 5. , 7.297705 , 8.69 ]]*Angstrom
# Set up configuration
right_electrode = BulkConfiguration(
bravais_lattice=right_electrode_lattice,
elements=right_electrode_elements,
cartesian_coordinates=right_electrode_coordinates
)
# -------------------------------------------------------------
# Central region
# -------------------------------------------------------------
# Set up lattice
vector_a = [13.172, 0.0, 0.0]*Angstrom
vector_b = [0.0, 10.94656, 0.0]*Angstrom
vector_c = [0.0, 0.0, 22.12]*Angstrom
central_region_lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
central_region_elements = [Molybdenum, Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Molybdenum,
Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Sulfur, Molybdenum,
Sulfur, Sulfur, Molybdenum, Sulfur, Molybdenum, Molybdenum, Sulfur,
Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Molybdenum, Sulfur,
Sulfur, Sulfur, Sulfur, Molybdenum, Sulfur, Sulfur, Sulfur,
Molybdenum, Molybdenum, Nitrogen, Sulfur, Sulfur, Sulfur,
Molybdenum, Molybdenum, Sulfur, Sulfur, Sulfur, Molybdenum, Sulfur,
Sulfur, Sulfur, Molybdenum, Sulfur, Molybdenum, Sulfur, Molybdenum,
Sulfur, Sulfur, Molybdenum, Sulfur, Sulfur, Sulfur, Sulfur,
Sulfur, Sulfur, Molybdenum, Molybdenum, Molybdenum, Sulfur, Sulfur,
Molybdenum, Sulfur, Sulfur, Molybdenum, Molybdenum, Sulfur, Sulfur,
Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Molybdenum, Molybdenum,
Sulfur]
# Define coordinates
central_region_coordinates = [[ 6.586 , 0.912215 , 0.79 ],
[ 8.172 , 4.561065 , 0.79 ],
[ 8.172 , 10.034345 , 0.79 ],
[ 5. , 10.034345 , 0.79 ],
[ 5. , 4.561065 , 0.79 ],
[ 6.586 , 6.385495 , 0.79 ],
[ 6.586 , 9.122135 , 2.37 ],
[ 8.172 , 1.824425 , 2.37 ],
[ 8.172 , 7.297705 , 2.37 ],
[ 5. , 7.297705 , 2.37 ],
[ 5. , 1.824425 , 2.37 ],
[ 6.586 , 3.648855 , 2.37 ],
[ 8.172 , 4.561065 , 3.95 ],
[ 6.586 , 6.385495 , 3.95 ],
[ 5. , 4.561065 , 3.95 ],
[ 5. , 10.034345 , 3.95 ],
[ 6.586 , 0.912215 , 3.95 ],
[ 8.172 , 10.034345 , 3.95 ],
[ 6.586 , 9.122135 , 5.53 ],
[ 6.586 , 3.648855 , 5.53 ],
[ 5. , 7.297705 , 5.53 ],
[ 8.172 , 1.824425 , 5.53 ],
[ 8.172 , 7.297705 , 5.53 ],
[ 5. , 1.824425 , 5.53 ],
[ 8.17273822, 4.5597421 , 7.10893146],
[ 6.58779066, 6.38548616, 7.10976081],
[ 6.586 , 0.912215 , 7.11 ],
[ 5. , 10.034345 , 7.11 ],
[ 8.172 , 10.034345 , 7.11 ],
[ 5.01682695, 4.55707024, 7.14298238],
[ 8.1721717 , 1.82501485, 8.68790182],
[ 6.586 , 9.122135 , 8.69 ],
[ 8.17229847, 7.29879878, 8.69131041],
[ 5.01731892, 1.85637138, 8.70283463],
[ 5.01756127, 7.27016182, 8.71088609],
[ 6.62346376, 3.68354863, 8.74905406],
[ 6.5876179 , 0.91130968, 10.26983443],
[ 5.59827839, 4.56059523, 10.26994231],
[ 8.172 , 10.034345 , 10.27 ],
[ 5. , 10.034345 , 10.27 ],
[ 8.33498485, 4.56088264, 10.27000223],
[ 6.62327856, 6.31588444, 10.27037848],
[ 6.62338152, 3.68355084, 11.79065483],
[ 5.0172326 , 7.27047134, 11.82955335],
[ 5.01735904, 1.85679472, 11.83687065],
[ 8.17237071, 7.29879284, 11.84963777],
[ 6.586 , 9.122135 , 11.85 ],
[ 8.17218961, 1.82494187, 11.85192361],
[ 5.01688382, 4.5571484 , 13.39677638],
[ 5. , 10.034345 , 13.43 ],
[ 6.586 , 0.912215 , 13.43 ],
[ 8.172 , 10.034345 , 13.43 ],
[ 6.58766598, 6.38544301, 13.430323 ],
[ 8.17260236, 4.55959415, 13.43112081],
[ 6.586 , 9.122135 , 15.01 ],
[ 5. , 1.824425 , 15.01 ],
[ 8.172 , 7.297705 , 15.01 ],
[ 6.586 , 3.648855 , 15.01 ],
[ 8.172 , 1.824425 , 15.01 ],
[ 5. , 7.297705 , 15.01 ],
[ 8.172 , 4.561065 , 16.59 ],
[ 8.172 , 10.034345 , 16.59 ],
[ 5. , 10.034345 , 16.59 ],
[ 5. , 4.561065 , 16.59 ],
[ 6.586 , 0.912215 , 16.59 ],
[ 6.586 , 6.385495 , 16.59 ],
[ 6.586 , 9.122135 , 18.17 ],
[ 8.172 , 7.297705 , 18.17 ],
[ 5. , 1.824425 , 18.17 ],
[ 6.586 , 3.648855 , 18.17 ],
[ 5. , 7.297705 , 18.17 ],
[ 8.172 , 1.824425 , 18.17 ],
[ 6.586 , 0.912215 , 19.75 ],
[ 6.586 , 6.385495 , 19.75 ],
[ 5. , 10.034345 , 19.75 ],
[ 5. , 4.561065 , 19.75 ],
[ 8.172 , 10.034345 , 19.75 ],
[ 8.172 , 4.561065 , 19.75 ],
[ 8.172 , 7.297705 , 21.33 ],
[ 8.172 , 1.824425 , 21.33 ],
[ 5. , 1.824425 , 21.33 ],
[ 6.586 , 9.122135 , 21.33 ],
[ 6.586 , 3.648855 , 21.33 ],
[ 5. , 7.297705 , 21.33 ]]*Angstrom
# Set up configuration
central_region = BulkConfiguration(
bravais_lattice=central_region_lattice,
elements=central_region_elements,
cartesian_coordinates=central_region_coordinates
)
device_configuration = DeviceConfiguration(
central_region,
[left_electrode, right_electrode]
)13
General Questions and Answers / Different results by LDA and GGA
« on: July 23, 2011, 13:15 »
I calculated the band structure of monolayer MoTe2 respectively with LDA and GGA, but got the complete different result! The band structure by LDA suggest metal property while GGA suggest semiconductor property with a direct band gap of 1.118 eV. What cause the difference and which result is right? (The results and the script of the unite cell of monolayer MoTe2 is attached)
14
General Questions and Answers / Re: Calculation the transport properties of graphene
« on: July 22, 2011, 16:13 »
If the material has not special physics at these points, just take bulk Si for example, how the test the valid of k-sampling?
15
Scripts, Tutorials and Applications / Re: new nanowire custom builder
« on: July 22, 2011, 15:28 »
Another question is that it seems the nanowire custom builder can only transfer crystal of cubic lattice, other metal like Ti with a
Hexagonal lattice cannot work, is there any way to construct nanowire of such material?
Hexagonal lattice cannot work, is there any way to construct nanowire of such material?