Messages

91

General Questions and Answers / Re: Processes per saddle search

« on: March 2, 2017, 15:29 »

Petr Khomyakov,

Thanks a lot.... / Okay... I understand the band gap part...  Perhaps, to verify the 'gap'... it would better if we check that with the DOS_results.... / Is it not? 
______

.............. numerically-calculated physical quantities, e.g., elasticity tensor, opening band gap in cases for which there should be no gap due to some specific lattice symmetry,  and so on.

How the elasticity tensor will  get  affected?  It's all about the total energy and applied strain ... right??

Best_
Dipankar
 

92

General Questions and Answers / Re: Processes per saddle search

« on: March 2, 2017, 06:16 »

Thank you Zh ...

93

General Questions and Answers / Re: Processes per saddle search

« on: March 1, 2017, 14:29 »

Okay....  / Thanks Ulrik ... 
_____
One more thing that I wanted to ask :

What is purpose of including_"Shift to Gamma"  in k-point sampling??

94

General Questions and Answers / Processes per saddle search

« on: March 1, 2017, 14:10 »

Hi,

What is this "processes per saddle search" ??

Thanks_
Dipankar

95

General Questions and Answers / Re: field lines/boundary condition

« on: February 21, 2017, 11:06 »

Thank you Jess...

96

General Questions and Answers / Re: field lines/boundary condition

« on: February 20, 2017, 20:51 »

where the period of the electrostatic potential and charge density is given by the unit cell size in the out-of-plane direction

Did you mean that the distribution of the charge (in the out-of-plane direction) is essentially confined by the cell size ??

Thanks and Regards_
Dipankar

97

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   

98

General Questions and Answers / Re: Tin disulfide

« on: February 5, 2017, 12:13 »

Thank you Jess ...

99

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

100

General Questions and Answers / Re: Exceptions.NLNotImplementedError

« on: January 19, 2017, 06:46 »

Julian Schneider,

I have sent you the script.... 

101

General Questions and Answers / Re: Exceptions.NLNotImplementedError

« on: January 17, 2017, 17:06 »

Say if I change it to_

eam_layer1 = Tersoff_Au_2012(tags='layer1')

then, I find a run time error!!

File "./zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 1072, in update
  File "./build/lib/python2.7/site-packages/tremolox/TremoloBaseCalculator.py", line 216, in _update
  File "./build/lib/python2.7/site-packages/tremolox/TremoloBaseCalculator.py", line 712, in _configure_tremolo_model
  File "./build/lib/python2.7/site-packages/tremolox/TremoloXPotentialSet.py", line 11484, in _register
RuntimeError: Particle Au is not defined in the potential!

102

General Questions and Answers / Re: Exceptions.NLNotImplementedError

« on: January 17, 2017, 16:52 »

If I have to combine diff. potentials... and of-course one of those is for "Au" .... which one should I opt for?

Previously I was trying with_
eam_layer1 = EAM_Au_Sheng_2011(tags='layer1')

103

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

104

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

105

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