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Messages - Dipankar Saha

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31
Okay... / I will send you the script.
Thank you Julian for all the details !  :)

Best_
Dipankar

32
Traceback (most recent call last):
 .............................
..............................
File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1766, in update
File "build/lib/python2.7/site-packages/tremolox/TremoloBaseCalculator.py", line 431, in _update
tremolox.RuntimeError: Error in ../../../../src/madden.c line 4094: The optimization of the polarization energy failed, nlopt status: -1

What does it mean?

Best_
Dipankar

33
General Questions and Answers / Re: Interface Builder
« on: January 17, 2019, 17:03 »
Yes...  :) / Thank you Ulrik !


34
General Questions and Answers / Re: Interface Builder
« on: January 17, 2019, 13:41 »
Is there any relation between  'rotation matrix' and 'strain tensor' ? If not, then what's the role of 'rotation matrix'?

35
General Questions and Answers / Interface Builder
« on: January 15, 2019, 10:22 »
Hi,

@ Interface Builder _ "QuantumATK 2018.06"
What is the algorithm used for lattice matching?

Best_
Dipankar
 

36
General Questions and Answers / Re: Electric field
« on: January 9, 2019, 11:47 »
Okay....  :)
Many thanks for all the information Petr !!

Best_
Dipankar

37
General Questions and Answers / Re: Electric field
« on: January 9, 2019, 10:03 »
So you say, if Grimme DFT-D2 has to be included, that should be done only for the vdW stacking part.
Correct?
The separation distance between them is a free parameter, i.e., it is not optimized while doing geometry optimization.   
How does this separation distance (large / or, small) matter?

38
General Questions and Answers / Re: Electric field
« on: January 8, 2019, 12:51 »
1) Can it be emulated with "external_potential = AtomicCompensationCharge"?
No.

Please provide some details.......

Besides, it has been mentioned_

"No attention was paid to the interlayer distance. You can change it a bit to see how the band structure changes. Note, however, that you cannot use DFT/GGA to optimize this distance because no energy minimum will be found, due to the absence of dispersion corrections (the layers are bound by Van der Waals forces, not captured in standard GGA). LDA works, fortuitously, because of a cancellation of errors, but the results cannot really be trusted."

What does this really mean? Is it the interlayer distance between two graphene layers? How about the vacuum layers in out of the plane directions (which separate the metallic regions form the actual system) ?

Best_
Dipankar

39
General Questions and Answers / Re: Electric field
« on: January 8, 2019, 12:29 »


1) Can it be emulated with "external_potential = AtomicCompensationCharge"?

2) What is 'Solvent Di electrical Constant'?
 

40
General Questions and Answers / Re: Electric field
« on: January 8, 2019, 11:59 »
I forgot to mention that you can also induce an effective electric field across a given structure by applying a finite bias voltage using the NEGF approach (i.e., using device configuration).

Yeah, I know that. I was not talking about NEGF. Instead of making a device structure, if we need to see the effect of field (in out of the plane direction), then what will be the way out?

Perhaps, the tutorial you mentioned could be useful.  :)

Thanks and Regards_
Dipankar Saha

41
General Questions and Answers / Re: Electric field
« on: January 8, 2019, 11:13 »
Okay, I understand. Thank you Petr !  :)

42
General Questions and Answers / Electric field
« on: January 8, 2019, 10:10 »
Hello,

For a bulk structure, can we apply vertical electric field  (in out of the plane direction) ?

Best_
Dipankar

43
General Questions and Answers / Re: Kramers-Kroning relation
« on: January 5, 2019, 07:28 »
Okay... / Thank you Ulrik!  :)

44
General Questions and Answers / Re: Kramers-Kroning relation
« on: January 4, 2019, 14:13 »
Yes, I agree this is very much system dependent. For large structures where the no. of bands (below & above the Fermi level ) >150, it is difficult to find convergence. Set 'bands_below /above _fermi_level=' to values e.g. 10, 25, 50 and so on, you will find the output changing significantly.

(However, for smaller structure this is not a problem. Say out of 10 bands if you select anything > 6, the output will not vary. )

Anyway, thank you  Petr for all the information!  :)

Best Regards_
Dipankar Saha

45
General Questions and Answers / Re: Kramers-Kroning relation
« on: January 4, 2019, 12:44 »
@ Optical Spectrum calculation_
It seems difficult to get a convergence with the increase in no. of bands below & above Fermi level.
Why So?

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