31
General Questions and Answers / Re: Refractive Index Script
« on: July 4, 2016, 12:56 »
Thanks a lot
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32
General Questions and Answers / Refractive Index Script
« on: July 2, 2016, 12:02 »
Dear ATK users,
I'm using the script refractive_index.py (mentioned at the bottom of the following page: https://quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/chap.Si.Band.html) to generate the plot for refractive index and absorption coefficient. I'm getting the figure but I didn't find any option to export the data. How can I get the data of this plot?
I'm using the script refractive_index.py (mentioned at the bottom of the following page: https://quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/chap.Si.Band.html) to generate the plot for refractive index and absorption coefficient. I'm getting the figure but I didn't find any option to export the data. How can I get the data of this plot?
33
General Questions and Answers / Re: Electron Count Discrepancy
« on: June 24, 2016, 14:13 »
Thanks a lot for pointing out the mistake.
34
General Questions and Answers / Re: Electron Count Discrepancy
« on: June 24, 2016, 08:25 »
Here are the input and output files for two different optimized geometries. For cell1 the number of electrons is correct considering the valence electrons of 16 oxygen atoms. But in cell2 it is 94.
35
General Questions and Answers / Electron Count Discrepancy
« on: June 22, 2016, 12:17 »
Dear ATK Users,
I'm trying to calculate the molecular energy spectrum of a periodic system with 16 atoms in the unit cell. I have taken different geometries having different cell parameters, all having the same number of atoms in the unit cell. But the output electron counts are different for different geometries. Why is this happening?
I'm trying to calculate the molecular energy spectrum of a periodic system with 16 atoms in the unit cell. I have taken different geometries having different cell parameters, all having the same number of atoms in the unit cell. But the output electron counts are different for different geometries. Why is this happening?
36
General Questions and Answers / Re: conductance
« on: May 31, 2016, 09:03 »
I have calculated the IV curve using IV option in the gui, now is it possible to get the conductance values from the nc file I have got ?
37
General Questions and Answers / conductance
« on: May 30, 2016, 13:33 »
Dear atk users,
Can you please tell me how can I calculate the conductance values from the IV curve using atk?
Can you please tell me how can I calculate the conductance values from the IV curve using atk?
38
General Questions and Answers / Transmission pathways
« on: June 23, 2015, 10:37 »
Dear atk users,
In transmission pathways analysis , pathways for spin=up is only showing at the text representation of the nc file. Is it possible to get transmission pathways for spin=up and spin=down separately and together also?
In transmission pathways analysis , pathways for spin=up is only showing at the text representation of the nc file. Is it possible to get transmission pathways for spin=up and spin=down separately and together also?
39
General Questions and Answers / Re: convergence problem
« on: June 3, 2015, 07:36 »
zero bias calculation is converging well, but when I gave some bias the job stopped after some time without showing any error.
40
General Questions and Answers / Re: convergence problem
« on: May 27, 2015, 09:07 »
Here is the script.
41
General Questions and Answers / Re: convergence problem
« on: May 26, 2015, 09:39 »
I have done what u have said. But the job still stopping at 99th step.
Please help.
Please help.
42
General Questions and Answers / Re: convergence problem
« on: May 21, 2015, 07:39 »
Yes, I also increased history steps and decreased the tolerance limit. Here is the required part :
left_electrode_iteration_control_parameters = IterationControlParameters(
damping_factor=0.5,
max_steps=120,
tolerance=0.001,
number_of_history_steps=30
left_electrode_iteration_control_parameters = IterationControlParameters(
damping_factor=0.5,
max_steps=120,
tolerance=0.001,
number_of_history_steps=30
43
General Questions and Answers / convergence problem
« on: May 13, 2015, 11:10 »
Dear atk users,
I was doing transmission spectrum analysis of a two probe system, having a molecule of 4 cobalt atoms. But it is not converging. When I am increasing step numbers it is doing only 99 steps. I have tried to converge by increasing basis, but the job suddenly stopped. Please help.
I was doing transmission spectrum analysis of a two probe system, having a molecule of 4 cobalt atoms. But it is not converging. When I am increasing step numbers it is doing only 99 steps. I have tried to converge by increasing basis, but the job suddenly stopped. Please help.
44
General Questions and Answers / Re: problem getting triplet state
« on: January 29, 2015, 10:40 »
I have given the script, Please help
45
General Questions and Answers / change of space group after optimization
« on: January 29, 2015, 10:23 »
Dear ATK users,
I tried to create Phosphorene-2D crystal using the steps provide by atk. I have made a supercell 2x2x1, while exporting the configuration to cif format, the corresponding file is having P -1 space group but in builder->bulk tools->crystal symmetry info it is showing space group 53. Further added after optimizing the structure the space group has been changed showing space group 10, why is it so??
Please find the corresponding files in the attachments. Please help me out......
I tried to create Phosphorene-2D crystal using the steps provide by atk. I have made a supercell 2x2x1, while exporting the configuration to cif format, the corresponding file is having P -1 space group but in builder->bulk tools->crystal symmetry info it is showing space group 53. Further added after optimizing the structure the space group has been changed showing space group 10, why is it so??
Please find the corresponding files in the attachments. Please help me out......