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Topics - Dipankar Saha

Pages: [1] 2 3 ... 9
1
General Questions and Answers / Electron Density
« on: July 11, 2020, 17:58 »
Hi,

'Electron Density' plot color-bar is showing a range (say)_

-5.2 * 10^-22     to     4.8   (Ang^-3).

Should not the lower limit be zero? What does this negative number mean?

Best_
Dipankar Saha


2
General Questions and Answers / EDD / Intraband contribution
« on: January 3, 2020, 09:40 »

Hi,

1)
 EDD analysis
QuantumATK version 2018.06

What does a negative sign mean? Is it depletion?

2)
Optical spectra
QATK 2019.12

Any Ref. for 'Intraband contribution' calculation ? 

Thanks and Regards_
Dipankar Saha

3
Hello,

1) For Plane Wave Calculator _QATK2019.12, if we select PAW pseudopotential method, we find various data sets as_
a) GPAW GGA
b) JTH GGA
c) Suggested GGA.

How are those different?


2) What is 'Partial Electron Density'?

Thanks and Regards_
Dipankar Saha



4
General Questions and Answers / SOGGA.PBE
« on: December 20, 2019, 14:12 »
Hi,

1) For SOGGA.PBE calculation, I find 'force_ timereversal = False". What does that signify?

2) Besides, the default pseudopotential is set to --> 'SG15-SO [ ] SOGGA.PBE'.  Can't we use 'OMX [ ] GGA.PBE' for SOC calculations?

Thanks and Regards_
Dipankar Saha

5
General Questions and Answers / Adsorption of molecules
« on: October 28, 2019, 16:07 »
Hi,
 Is there any new tutorial on adsorption of molecules on graphene surface?

Best_
Dipankar Saha

6
General Questions and Answers / Phonon / Dynamical matrix
« on: May 15, 2019, 16:29 »
ATK 2018.06_
# Phonon calculation

Any Documentation / Reference ??

Best_
Dipankar

7
General Questions and Answers / Mobility
« on: April 6, 2019, 18:01 »
Hi,

What is_
"mobility calculation with isotropic scattering" ? Can you provide references?

Thanks and Regards_
Dipankar

8
General Questions and Answers / Hybrid DFT SCF Loop
« on: March 22, 2019, 15:36 »
Hi,

1) what is meant by_ "no. of exact exchange iterations" ?
2) what is meant by_ "no. of exact exchange operator updates" ?

Best_
Dipankar

9
Hi,

@ ATK (using KG formula):

1) How correct is the Optical Conductivity calculation,  for a 2D monolayer TMD (semiconducting)?
2) What does the optical spectrum portray, when it does not capture the many-body effects?

Best_
Dipankar Saha

10
General Questions and Answers / Angle between two bonds
« on: February 26, 2019, 08:15 »
Hi,

1) How can we measure the angle between two bonds?

2) @ ATK_
     do we have hybrid methods like B3LYP?

Best_
Dipankar 


11
General Questions and Answers / NEB image
« on: February 12, 2019, 08:44 »
Hello,

Is it possible to import any 'NEB image' to the 'Builder'?

Best_
Dipankar 

12
General Questions and Answers / Initial Density
« on: February 8, 2019, 16:00 »
Hi,
@ Device Algo. _ Initial Density:
What's the difference between  the types 'Neutral Atom' and 'Equivalent Bulk'?

Best_
Dipankar

13
General Questions and Answers / Plane-wave_HSE06
« on: January 30, 2019, 09:25 »

Hi,
Do you have any tutorial which shows results calculated using  "ATK-DFT Plane-wave_HSE06"?

What is EXX operator ?

Best_
Dipankar

14
General Questions and Answers / dft_half_parameters
« on: January 23, 2019, 13:02 »
Hi,
Even if I don't enable DFT-1/2, I find "dft_half_parameters=Automatic" in the script !!
Is it okay?

Best_
Dipankar

15
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

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