Messages

61

General Questions and Answers / Re: Fat Band Analyzer

« on: October 27, 2018, 14:31 »

Thanks a lot Petr !

I tried to vary Min. values (from 0 to 0.9), keeping Max. at 1, but did not see any change. Considering the thickness of the bands, it seems that the default projections can hardly be manipulated.

Howbeit, I just want to know:

1) Whether the overall band alignment is correct or not?

2) Are the individual atom wise projected bands properly aligned?

Best_
Dipankar Saha

62

General Questions and Answers / Total free energy

« on: October 27, 2018, 14:18 »

Hi,

How the 'Total free energy' is different from the 'Total energy (broadening->0)' ?

Thanks and Regards_
Dipankar

63

General Questions and Answers / Fat Band Analyzer

« on: October 23, 2018, 09:16 »

Hi,

What do you mean by saying_
'Min. value =  0 / Max. value =  1' for any projected band?

Best_
Dipankar

64

General Questions and Answers / Broadening @ Opt. Spctrm.

« on: October 13, 2018, 13:24 »

What is role of broadening in order to obtain "Optical Spectrum" ?  How the default value is set to  0.1 eV?

Best_
Dipankar

65

General Questions and Answers / Re: Fuzz Factor

« on: October 13, 2018, 13:13 »

Okay... / Thank you Petr!

66

General Questions and Answers / Re: Fuzz Factor

« on: October 12, 2018, 13:33 »

So, it means that the values like 1.0, 1.1, 1.15, etc. only deal with the visualization.  Right?

Slightly tuning the Fuzz factor (say from 1.1 to 1.15), if we get back the stick (over a particular atom),
_ does that at all ensure preserved  periodicity?

Thanks and Regards_
Dipankar

67

General Questions and Answers / Fuzz Factor

« on: October 12, 2018, 12:52 »

What is the role of "Fuzz Factor" (@ Bonds) ?

Best_
Dipankar

68

General Questions and Answers / Re: Wigner Seitz scheme @ Phonon Calculation

« on: October 10, 2018, 15:08 »

Thanks a lot!

Best_
Dipankar

69

General Questions and Answers / Wigner Seitz scheme @ Phonon Calculation

« on: October 10, 2018, 12:37 »

Hi,

How the Wigner-Seitz scheme is different form the Frozen phonon calculation? Can it be applied to a cell having defects?

Please provide some references!

Best Regards_
Dipankar saha

70

General Questions and Answers / Re: Gr¨uneisen parameters

« on: October 4, 2018, 15:48 »

Okay.... / Thank you !

Best_
Dipankar

71

General Questions and Answers / Gr¨uneisen parameters

« on: October 4, 2018, 12:41 »

Hi,

Can we plot mode-dependent Gr¨uneisen parameters along the high symmetry points of BZ ??

Best_
Dipankar

72

General Questions and Answers / Re: Projected Local Density of States

« on: October 4, 2018, 08:41 »

The Local DOS is computed from the Green's function of the device, and as naturally spatially resolved. It is also computed for each energy separately. For these reasons, it's a quite time-consuming calculation.

The DeviceDOS is more similar to the common DOS for bulk materials. It is not naturally spatially resolved, but we can achieve that by projecting it on lattice planes (even individual atoms, if we wanted to) and it can also be projected on angular momenta, which is not possible with the LDOS. This means the resolution of the projected DDOS is that of the lattice planes, and the energy grid comes from the DOS evaluation, which can be adjusted in post-processing.

So the DDOS calculation is typically quite a bit faster than LDOS, but less precise spatially. It's also easier to make a finer energy grid with DDOS, and it can be resolved by shell contributions. But again, it's a bit more approximate.

Thanks a lot Anders for all the details ! 

73

General Questions and Answers / Re: Projected Local Density of States

« on: October 4, 2018, 08:40 »

As said in the original reply: "The Local DOS is computed from the Green's function of the device, and as naturally spatially resolved" and "the resolution of the projected DDOS is that of the lattice planes".

Okay... / Thank you Petr ! 

74

General Questions and Answers / Re: Projected Local Density of States

« on: October 3, 2018, 13:56 »

But again, it's a bit more approximate.

How about the accuracy of calculations (if I select the method " Local DOS"   or,  "Device DOS" )??

75

General Questions and Answers / Re: Repetition score/ Electrode lengths

« on: October 3, 2018, 08:49 »

Thank you Julian for the details.

Best_
Dipankar