Topics

31

General Questions and Answers / Color-map

« on: September 18, 2017, 15:25 »

Hello,

Is it possible to change the default "color-map" of any Complex Bandstructure ??

Thanks and Regards_
Dipankar

32

General Questions and Answers / SG15 Pseudopotentials

« on: September 18, 2017, 14:23 »

Hi,

Could you please provide me with the 'References' of SG15 Pseudopotentials?

Best_
Dipankar

33

General Questions and Answers / Local Bandstruct.

« on: August 19, 2017, 09:05 »

Hi,

Say, form the band struct. analysis, I have the CB_min. (not @ any high symmetry  point). 

I want to calculate the band dispersion along diff. directions e.g. 100, 010, etc.

Should I use the local band struct. analysis in order to obtain those information?

Best_
Dipankar

34

General Questions and Answers / Kramers-Kroning relation

« on: July 19, 2017, 08:03 »

Hi,
Can we calculate (@ ATK) the real_part elements of dielectric tensor, utilizing  the "Kramers-Kroning" relation?

Best_
Dipankar

35

General Questions and Answers / Wigner-Seitz

« on: July 12, 2017, 12:37 »

Hello,

Hope the the "Wigner-Seitz scheme" will also be handy for conducting the calculations related to Phonon Transport!!

Best_
Dipankar

36

General Questions and Answers / Stress Error

« on: July 10, 2017, 12:34 »

Hi,

While using 2016.4 version, I find that the Optimizer_log reports "Stress Error (GPa)" .
How is this related with the stress tolerance ??

Best_
Dipankar

37

General Questions and Answers / Processes per saddle search

« on: March 1, 2017, 14:10 »

Hi,

What is this "processes per saddle search" ??

Thanks_
Dipankar

38

General Questions and Answers / field lines/boundary condition

« on: February 20, 2017, 20:10 »

Hi,
In atomically thin materials... field lines extend into the free space (unlike bulk materials).  Now, when we incorporate sufficiently large vacuum along the thickness as well as do consider the periodic boundary condition... what exactly happens  at the  material-vacuum interface (and, beyond)? Does it consider Laplace's equation in the ambient?

Best_
Dipankar   

39

General Questions and Answers / Tin disulfide

« on: February 2, 2017, 12:03 »

Hi,
Can we have "Tin disulfide/ Tin diselenide"... available in database ?!!

Thanks & Regards_
Dipankar

40

General Questions and Answers / Exceptions.NLNotImplementedError

« on: January 17, 2017, 11:51 »

Hi,

What does the following error message mean?

File "./build/lib/python2.7/site-packages/tremolox/TremoloXPotentialSet.py", line 11785, in setTags
  File "./build/lib/python2.7/site-packages/tremolox/TremoloXPotentialSet.py", line 5953, in _getTaggedVersions
NL.ComputerScienceUtilities.Exceptions.NLNotImplementedError: Using EAM with tags is not implemented yet

Best_
Dipankar

41

General Questions and Answers / EDD cut plane

« on: January 13, 2017, 13:13 »

Hi,
In any EDD cut plane diagram.... we find max. and min. values.... relating to the charge re-distribution./ However, there is a mid-value marked as well, which is actually the avg. ....!!  / Does it have any physical interpretation??

Regards_
Dipankar

42

General Questions and Answers / electrical conductance

« on: January 6, 2017, 10:54 »

Hi,

Does it consider the linear response approximation...whenever we calculate electrical conductance using TE coeff. plug-in ?? / What about   dI/dV   in near equilibrium??

Thanks in advance...

Best_
Dipankar


 

43

General Questions and Answers / Shift to Gamma

« on: November 16, 2016, 14:41 »

Hi,

One more option that I notice is the "shift to Gamma".  What's this for? /
"Gamma is included along the checked directions"....
"Checked directions" ...meaning??

Regards_
Dipankar

44

General Questions and Answers / equilibrium contour type / parallel parameters

« on: November 16, 2016, 13:42 »

Hi,

1) What's the diff. between "equilibrium contour type"_ Semicircle and Ozaki ?

2)  How to deal with the parallel parameters  e.g.,  Processes per bias point, Processes per individual, Processes per saddle search, etc. ??

Best_
Dipankar

45

General Questions and Answers / ivcurve

« on: October 26, 2016, 11:39 »

Hi,

For a self consistent calculation of I-V ,  I had to stop the simulation, before the *nc file ( with 'iv_curve' ) was ready. How can I utilize the ivcurve_selfconst objects (which had already been calculated) to print the  I-V ?

Regards_
Dipankar