Messages

1

General Questions and Answers / Re: Job Manager is not opening in GUI

« on: April 19, 2020, 21:21 »

Hi Jin,
It is now working. Thank you for your kind help.  I was really puzzled for the last couple of days for this.

Regards,
Ramkrishna

2

General Questions and Answers / Job Manager is not opening in GUI

« on: April 18, 2020, 11:06 »

Hello Sir,
When I am trying to open the Job Manager, it is showing the following error. I have tried several ways, even reinstall the software, but still, it persists. It will be really helpful if you let me know the procedure to fix this. I am using version 2019.12.

Thanks
Ramkrishna

Traceback (most recent call last):
  File "zipdir\NL\GUI\Menus\SendToMenu.py", line 233, in showWindow
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1011, in jobManager
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1026, in jobManagerReference
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1043, in singletonTool
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 271, in __init__
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 421, in loadSettings
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 390, in settings
  File "zipdir\NL\IO\NLSaveUtilities.py", line 902, in nlread
  File "zipdir\NL\IO\HDF5.py", line 533, in readHDF5
  File "zipdir\NL\IO\HDF5.py", line 976, in inspectHDF5
  File "zipdir\NL\IO\HDF5.py", line 235, in contents
  File "zipdir\NL\IO\HDF5.py", line 235, in <listcomp>
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\dataset.py", line 396, in __iter__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\dataset.py", line 496, in __getitem__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py\h5d.pyx", line 181, in h5py.h5d.DatasetID.read
  File "h5py\_proxy.pyx", line 158, in h5py._proxy.dset_rw
  File "h5py\_proxy.pyx", line 84, in h5py._proxy.H5PY_H5Dread
OSError: Can't read data (addr overflow, addr = 1782236565, size=4096, eoa=1782234517)

3

General Questions and Answers / Re: Extraction of spin orbit coupling parameter from DFT

« on: January 7, 2020, 11:45 »

V^SOC_l (spin-orbit coupling strength) is the term written in the equation on page 3 of https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418.

4

General Questions and Answers / Re: Extraction of spin orbit coupling parameter from DFT

« on: January 3, 2020, 13:36 »

Hi Petr,
Thank you for your reply. Yes, it is the last column in table 1 and the sum of matrix elements for V^SOC_l as shown in the eq.

As it is not implemented yet to extract this matrix, is there any indirect way (like some fitting), so that we can evaluate?

Thanks
Ramkrishna

5

General Questions and Answers / Re: Extraction of spin orbit coupling parameter from DFT

« on: December 29, 2019, 16:57 »

Hello Petr,
Thank you for your reply. I am basically interested in SOC strength as calculated by DFT in  ttps://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418 , not the SOC band splitting. It will be really helpful if it is possible to extract.

Thanks
Ramkrishna

6

General Questions and Answers / Re: Extraction of spin orbit coupling parameter from DFT

« on: December 24, 2019, 18:40 »

Hello All,
Is there any possibility to extract the spin-orbit coupling parameter?

Thanks
Ramkrishna

7

General Questions and Answers / Re: phonon DOS

« on: December 20, 2019, 13:09 »

Hello Anders,
I am writing to you in this quite old thread again, but still, I am looking for this actually 

Can you please confirm, whether I can extract the projected phonon dos in the current ATK version? 

Thanks
Ramkrishna

8

General Questions and Answers / Extraction of spin orbit coupling parameter from DFT

« on: December 18, 2019, 15:36 »

Hi,
In the case of DFT+SOC calculation, is it possible to extract the spin-orbit coupling parameter from DFT as calculated by Blonski and Hafner by using DFT in PRB 79, 224418 (2009) (please see the table 1 and 2 in https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418) ??

I will really appreciate your kind reply.

Thanks
Ramkrishna

9

General Questions and Answers / Re: spin-polarized calculation with HSE06

« on: November 29, 2019, 13:15 »

Hi Petr,
I have sent you the files to quantumatk-support@synopsys.com. Please check that.

Thanking you,
Ramkrishna

10

General Questions and Answers / Re: spin-polarized calculation with HSE06

« on: November 28, 2019, 14:11 »

Hi Petr,
If you don't mind, can I send you the scripts in your email?

Regards,
Ramkrishna

11

General Questions and Answers / spin-polarized calculation with HSE06

« on: November 28, 2019, 11:08 »

Hello,
Is it not possible to do spin-polarization calculations with HSE06? We have tried several ways (different pseudopotentials, cutoff, broadening, etc) for spin-polarized calculations, however, each time it is producing unpolarized bandstructure, whereas the LCAO SGGA is producing spin-polarized bands. I will really appreciate it if you kindly advise me modifying the scripts so that we can get spin-polarized bands under HSE06. We are currently using quantumATK P2019.3  version.

Thanks
Ramkrishna

 

12

General Questions and Answers / anisotropic phonon limited mobility calculation

« on: February 19, 2018, 13:44 »

Dear Sir,
In the tutorial "https://docs.quantumwise.com/tutorials/mobility/mobility.html",  I can see that the reference material is graphene which has isotropic energy bands (in all directions) near the Dirac point (K symmetry point). Therefore, it didn't consider the directionality in mobility calculation. I am curious if it is possible to calculate directionality dependent mobility for anisotrpic energy bands. Please let me know what are necessary changes it should require to incorporate a particular direction (or angular dependency in general)?

Thanks
Ramkrishna
 

13

General Questions and Answers / e-Ph coupling plot

« on: April 16, 2017, 19:30 »

Dear Sir,
In the electron-phonon coupling analyzer, there is no option to save the e-ph coupling matrix or other plots separately (the saving option produces a figure of a combination of all the subplots). Moreover, there are no other options to modify the plots except the axis range.   If it is possible to plot the e-ph matrix separately, then it will be very much helpful to save the figures with a proper resolution, better contour color etc. So, it's my request if you can provide any script with a better plotting option that can help us to present the figures properly. 

Thanks
Ramkrishna

14

General Questions and Answers / Re: Fringe field effect

« on: February 24, 2017, 22:30 »

Hi Jess,
Thank you for the clarification. I have another query on this. Is it possible to calculate this fringe capacitance?

Thanks
Ramkrishna

15

General Questions and Answers / Re: Fringe field effect

« on: February 21, 2017, 18:17 »

Normally the flux lines inside the gates are uniform and parallel in MOSFETs. But at the edges, the flux lines are not straight and bend slightly upward due to the geometry. This extended field (nonlinear) at the sidewall is the fringing field. In the literature, there are many references of fringe field, especially in the context of short channel effect in MOSFETs.