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Topics - sayantanu

Pages: [1] 2
1
General Questions and Answers / spin dependent Seebeck
« on: October 10, 2018, 10:29 »
Dear ATK users,

When I was trying to generate the spin dependent Seebeck using the nc file and py file given in the following link,

https://quantumwise.com/forum/index.php?topic=3411.15

 I have been getting the following error

AttributeError: 'list' object has no attribute 'energies'.
How to solve it ?


2
General Questions and Answers / stopped job
« on: September 27, 2018, 09:21 »
I was trying to calculate a non-collinear transmission calculation using the hdf5 file generated through the fm calculation, but the job had stopped after the following lines. Please indicate the problem of the calculation??? I am attaching two python files I had been used during the calculation.
+------------------------------------------------------------------------------+
|                                                                              |
| Transmission Spectrum Analysis                                               |
|                                                                              |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Transmission   : ==================================================

3
General Questions and Answers / Seebeck coefficient
« on: August 29, 2018, 08:30 »
Dear ATK users,
I was going through the following piece.

https://docs.quantumwise.com/tutorials/phonon_calcs/phonon_calcs.html

Here transmission near the Fermi level is zero and as a result transmission gradient at the Fermi level should also be zero. Then why Seebeck coefficient is not zero as Seebeck coefficient is directly proportional to the transmission gradient at the Fermi level????

4
General Questions and Answers / transmission at different temp
« on: August 21, 2018, 13:06 »
Dear ATK users,
I have calculated electrical and phonon transmission of a system. How can I calculate transmissions at different temperatures from those spectrum???

5
General Questions and Answers / spin dependent thermal calculation
« on: August 1, 2018, 07:42 »
Can you please tell me how can I calculate spin dependent thermal calculation in ATK???

6
General Questions and Answers / highest performance
« on: June 28, 2018, 16:34 »
Dear ATK users,

We have a system consists of two nodes having 10 processors each. Can you please suggest me how many processors per node should I use for the most efficient calculation???

7
General Questions and Answers / restart of phonon calculation
« on: May 25, 2018, 15:01 »
Dear ATK users,

I am doing a phonon calculation but the job has stopped due to our system problem but some phonon steps have already been calculated (say up to displacement_10).  Is there any way by which calculation will start from displacement_11???

8
General Questions and Answers / High temperature phonon calculation
« on: May 5, 2018, 13:51 »
In Fig. 63 of the following example

"https://docs.quantumwise.com/tutorials/thermoelectrics_cnt_isotope/thermoelectrics_cnt_isotope.html"
 
phonon thermal conductance has been shown up to a maximum temperature of 2000k. Is calculation at such a high temperature really meaningful at ballistic transport regime.

9
General Questions and Answers / vibrational mode calculation
« on: December 14, 2017, 06:30 »
Dear ATK users,
In the following link it has been shown that H2 has six modes, but we know H2 has only one vibrational mode and others are translational and rotational mode. How can we know which one is which type of mode???

https://docs.quantumwise.com/tutorials/inelastic_electron_spectrometry_au_h2_au/inelastic_electron_spectrometry_au_h2_au.html

10
General Questions and Answers / component of phonon transmission
« on: December 6, 2017, 09:12 »
Dear atk users,

How can I break total phonon transmission coefficients into directional component, x,y,z using ATK??

11
General Questions and Answers / Themoelectric calculation
« on: December 1, 2017, 06:53 »
Hello Sir,
Please tell me what is the value of Tc and TH when thermoelectric calculations are being done in ATK by the following method taking T=300K.

https://docs.quantumwise.com/tutorials/phonon_calcs/phonon_calcs.html

12
General Questions and Answers / ZT versus energy
« on: November 29, 2017, 09:27 »
Dear atk users,
What does the energy stands for in ZT versus energy plot in the following. Is the energy means E-EF???

https://docs.quantumwise.com/tutorials/phonon_calcs/phonon_calcs.html

13
General Questions and Answers / C-nanotube-transmission
« on: November 4, 2017, 08:48 »
Dear ATK users,
I am trying to recreate the following calculation in ATK.

https://quantumwise.com/documents/tutorials/latest/Phonon/index.html/chap.thermoelectric.html

In the transmission spectrum calculation it has been said that no change needs to be made but if the default Monkhorst-pack grid k points were 1, then the quality of the transmission spectrum will be poor. Then how can we keep those as default??

14
General Questions and Answers / tunnel coupling
« on: October 30, 2017, 08:38 »
Dear ATK users,
How can I calculate electrode spacer coupling parameter or tunnel coupling using ATK??

15
General Questions and Answers / spin polarized electrostatic difference potential
« on: October 18, 2017, 08:10 »
Dear ATK users,
I used to use atk 13.8.0 and with it I have been trying to calculate the electrostatic difference potential. The result is giving a total value not a spin polarized one, though I have used magnetic electrode and SGGA functional. How can I get spin polarized result.
Please help.

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