Messages

1

General Questions and Answers / mesh cutoff

« on: August 8, 2012, 15:46 »

Dear Sir,
i mistakenly took mesh cutoff to be very low around 10 Ryd..is it very necessary to change it becoz i already have done lot of work considering this value..my work relates with stress effect on conductance in nanotubes..
kindly reply soon

2

General Questions and Answers / Re: analysis of stress matrix.

« on: February 3, 2012, 07:23 »

dear sir,
i am using k points as 12*2*2 and mesh cutoff 280ev and i am not taking repititions in my cnt.am i doing correct?
Sir,wat should i do to optimize atomic coordinates in ATK?

3

General Questions and Answers / Re: analysis of stress matrix.

« on: February 2, 2012, 11:41 »

sir,
may i ask what do u actually mean by optimizing atomic coordinates?we get only a option of geometry optimization.

4

General Questions and Answers / Re: analysis of stress matrix.

« on: February 2, 2012, 06:52 »

sir,
should i drag my file of optimized structure of cnt (4,0) to the builder and then change its unit cell dimension and calculate the stress?will it work?
This will optimize  my crude nanotube atoms and will make it available for further use.

5

General Questions and Answers / Re: analysis of stress matrix.

« on: February 1, 2012, 13:35 »

sir,
as u said that optimization is required and if i am optimizing my geometrical figure it gets maximum stress value by default as 0.05 then it will optimised to the given value then does it make sense to apply stress before optimizing?

6

General Questions and Answers / Re: analysis of stress matrix.

« on: February 1, 2012, 08:03 »

Dear Sir,
Can u tell me is it necessary to optimize a cnt after changing its unit cell dimension?i am trying to apply stress by changing the dimension.
And is it possible to apply stress by changing the bond length of all the carbons in a carbon nanotube?

7

General Questions and Answers / Re: analysis of stress matrix.

« on: January 27, 2012, 14:21 »

sir,
i have changed the x coordinates of two bonded carbon atom for applying stress.so can u tell me is this the right way to apply stress or there is some other way to apply stress?

8

General Questions and Answers / analysis of stress matrix.

« on: January 27, 2012, 11:04 »

dear Sir,
i got this stress matrix while calculating the stress of Carbon nanotube(4,0).Can u please tell me how to analyse it?

+------------------------------------------------------------------------------+
| Stress Report                                                                |
+------------------------------------------------------------------------------+
| [[  1.03412729e-04  -1.17407972e-10  -4.04151233e-16]                        |
|  [ -1.17407962e-10   1.03403618e-04   3.19191328e-16]                        |
|  [ -3.99930790e-16   3.17743407e-16   2.82561654e-02]] eV/Ang**3             |
+------------------------------------------------------------------------------+