1
General Questions and Answers / Re: spin dependent Seebeck
« on: October 26, 2018, 12:32 »
The script is working fine with nc file but what about files with hdf5 extension?
Show Posts
This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.
2
General Questions and Answers / Re: spin dependent Seebeck
« on: October 13, 2018, 15:40 »
Thanks a lot.
3
General Questions and Answers / Re: spin dependent Seebeck
« on: October 12, 2018, 19:19 »
Well it is working fine now, may have been some problem with my nc file. Is it possible to generate separate thermal conductance also???
4
General Questions and Answers / Re: spin dependent Seebeck
« on: October 12, 2018, 07:05 »
But I'm using 2018.06 and still its not working.
5
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 ?
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 ?
6
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 : ==================================================
+------------------------------------------------------------------------------+
| |
| Transmission Spectrum Analysis |
| |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Transmission : ==================================================
7
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?
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?
8
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???
I have calculated electrical and phonon transmission of a system. How can I calculate transmissions at different temperatures from those spectrum???
9
General Questions and Answers / Re: spin dependent thermal calculation
« on: August 20, 2018, 14:37 »
Thanks a lot
10
General Questions and Answers / Re: spin dependent thermal calculation
« on: August 6, 2018, 11:15 »
Please tell me how can I get separate seebeck value for up and down spin channel from the calculated spin polarized transmission??
11
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???
12
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???
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???
13
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???
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???
14
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.
"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.
15
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
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