Author Topic: Ph.-DOS /transmission eigen values  (Read 25140 times)

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Offline Jess Wellendorff

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Re: Ph.-DOS /transmission eigen values
« Reply #30 on: November 4, 2015, 16:39 »
So if you increase the mesh cutoff and restart your geometry relaxation from the relaxed structure you already have, you see no residual forces?

Offline Dipankar Saha

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Re: Ph.-DOS /transmission eigen values
« Reply #31 on: November 4, 2015, 18:37 »
Dr. Jess Wellendorff,

No, I didn't restart the geometry relaxation again with the higher mesh cutoff.... / I was just using the previously relaxed struct. with a higher mesh cutoff... to avoid the small bulge exactly around  the gamma point.....

Besides_
what's the role of ASR then??

Best_
Dipankar
« Last Edit: November 4, 2015, 18:41 by Dipankar Saha »

Offline Jess Wellendorff

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Re: Ph.-DOS /transmission eigen values
« Reply #32 on: November 5, 2015, 13:12 »
ASR?

Offline Julian Schneider

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Re: Ph.-DOS /transmission eigen values
« Reply #33 on: November 5, 2015, 13:43 »
The accoustic sum rule correction corrects the non-zero accoustic frequencies at the gamma point. However, your gamma point frequencies are all zero. The negative bulge appears at finite wavevectors.
Assuming that it is not a numerical effect, and you have optimized your forces sufficiently, there is still the chance that the structure is not in a minimum but at a saddle point, e.g. stabilized by the symmetry.
In this case further optimization does not help, but you might try and rattle the atoms a bit to break the symmetry and then optimize again. If the resulting structure is different from the original structure, then this might be the origin for the negative frequencies.
Moreover, although it is generally possible to calculate phonon frequencies for strained systems, a compressed cell sometimes enhances such effects (see e.g. the tutorial http://www.quantumwise.com/documents/tutorials/latest/Phonon/index.html), especially for lower dimensional systems, such as graphene, which tends to buckle if you compress the cell. In this case, optimizing the cell can help to remove negative frequencies (I don't know if you already tried optimizing your cell).
Finally, be aware that you optimize the small cell, whereas the actual phonon calculations are carried out in the repeated supercell. If you have instabilities that occur at a larger scale, they may be stabilized by the periodicity of the small cell. A good example for such behaviour is again the graphene sheet that tends to buckle (e.g. because you compress the cell). You won't see the buckling in the small cell, because the wavelength of the buckling is larger than the cell length, but in the repeated supercell, the buckling may well be possible.
It don't know if any of these causes apply to your system, but it is something to think about when you encounter negative phonon frequencies.
« Last Edit: November 5, 2015, 14:20 by Julian Schneider »

Offline Dipankar Saha

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Re: Ph.-DOS /transmission eigen values
« Reply #34 on: November 5, 2015, 18:06 »
Thanks a lot  Julian for all the details..!!!  :)
..................
Okay, let me try that...../ I will rattle the struct. a little bit...., and then again optimize...!! /

{ Yes obviously the cell was properly optimized (both force and stress)....; and the relaxed struct. could accurately reproduce the results (electronic) .... / Even for the phonon dispersion, any other occurrence of negative bands had been completely avoided....../ Now the only issue is that, the small bulge  around the gamma point.....}

Anyways, I will let you know the outcome...... :)

Regards_
Dipankar

Offline Dipankar Saha

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Re: Ph.-DOS /transmission eigen values
« Reply #35 on: November 5, 2015, 18:12 »
Besides, you didn't say anything about the max. interaction range value...../ I guess ( for this particular case),  you are not suspecting  it as the probable cause...!!! 

Offline Julian Schneider

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Re: Ph.-DOS /transmission eigen values
« Reply #36 on: November 5, 2015, 21:38 »
If you have imaginary frequencies at the gamma point (if you switch off ASR correction), then this is often caused by the max_interaction_range. In your case, I would not suspect the max_interaction_range in the first place, although I wouldn't completely rule out this possibility. 

Offline Dipankar Saha

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Re: Ph.-DOS /transmission eigen values
« Reply #37 on: November 6, 2015, 18:02 »
Yes, you are correct..... If I rattle , and re-optimized....although it's getting back to the previously optimized struct.... (and, the lattice constants etc. are also remaining the same); but the co-ordinates are getting slightly altered...!!
For example, in case of any particular atom_
0.249999774742,  0.654389668865,  0.503484641034    is getting changed to ~
0.252655254706,  0.651356151454,  0.504421688472 ...... etc.

Thanks & Regards_
Dipankar

Offline Dipankar Saha

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Re: Ph.-DOS /transmission eigen values
« Reply #38 on: May 20, 2016, 14:12 »
Hello,
While forming the dynamical matrix.... we usually set a repeat parameter. Now, consider..... I have a 2D super-cell (large enough), which I need to treat as the unit cell for the Frozen Ph. calculations .....what should be the  min. repetition 1x3x3 (x,y,z) ?? ? /
(How the calculated result will be affected...if I take...the custom repetition 1x1x1 ?... Interestingly, in that case also...the total no. of atoms gets multiplied by a constant no.  .... why?)

Regards_
Dipankar

Offline Anders Blom

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Re: Ph.-DOS /transmission eigen values
« Reply #39 on: May 20, 2016, 14:25 »
1x1x1 never works, unless you are only interested in the Gamma point.

1x1x1 will not give more atoms, where do you see that it does?

Offline Dipankar Saha

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Re: Ph.-DOS /transmission eigen values
« Reply #40 on: May 20, 2016, 14:33 »
 Thank you Anders.... :)  / That's the thing I wanted to know..... /  I'm sorry...I wrongly said "no. of atoms".... Rather, I wanted to mean the no. of displacements.....

Best_
Dipankar

Offline Anders Blom

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Re: Ph.-DOS /transmission eigen values
« Reply #41 on: May 20, 2016, 15:03 »
Sure, you always have to displace all atoms (6 times) to compute the dynamical matrix.