Request for Ver.1.4

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Good day Mr. Satomichi Nishihara. Thank you for your effort in making Quantum ESPRESSO more user friendly. Your work have benefited me and many others. I want to make a suggestion for future versions of BURAI. Can you include routine to compute mechanical properties from stress-strain or energy-strain fitting? This functions, I think will be useful for further study.

It seems that QE has support for using CUDA enabled graphics cards. Can BURAI do this?

Thanks for the useful and elegant software. It would be better if NEB calculation and other transition state searching methods are added~

Burai is a great piece of software! Very clear and intuitive. As for improvement, besides a few questions mentioned before (like phonons or DFT-D), I would add another two:

1. The plot of the unit cell volume during cell optimization job

2. A possibility of exporting CIF files from the OPT .movie (in a similar way as currently the new project can be saved). I know how to make an xyz file out of the atomic positions, but the problem is with the periodicity of such structure. Exporting CIF files would be very helpful for direct comparison with the experimental structures, and for evaluation of geometry of the optimized structures.

Also, a possibility of unit conversion displayed on the plots to eV- and angstrom-based would be great, but I do not want to demand too much. ;-)

When could we expect the new version to appear?

Wonderful software！The most practical and aesthetically pleasing GUI for QE.There are some small suggestions：

1.If you can set the default background white, it will be more convenient to export pictures.

2.More of the default view，like top view and side view.

3.Some function in opt and scf like “vdw_corr = grimme-d3” “mixing beat = 0.3“.

4.DOS Background is best not stripes.

5.look forward to NEB calculation

Thanks！I really like this software.

Will it be possible to add tools to Burai for using the QE add-on packages such as WanT for calculating quantum transport properties with Wannier functions? Thank you. Great program.

Respected Sir I want to know how to make a crystal structure in BURAI1.3 and find out pseduopotentional like for AlGaAs. I have only installed BURAI 1.3 and java on my pc window. Please answer.Thank you

BURAI is the most beautiful GUI I have ever seen!

I request drawing Fermi surface and using BoltzTrap.

I am not sure when it was added but the tetrahedron method (opt_tetra) for pdos (projwfc) dose work on QE6.2, although the input manual has not been updated.

I am mentioning this because Burai dose not calculate pdos if tetrahedron method is used for dos calculation and it dose for smearing. This could perhaps be changed. As far as I understand the tetrahedron method should be read by projwfc from previous calculations, so no ngauss needs to (should?) be specified in the input file.

At the moment after manually running pdos with tetrahedron method the results get drawn in the DOS graph in Burai.

On another note k.resolved pdos could be a nice addition to band calculations. Though this as a more major addition.

I request phonon calculations.

Has data for version 1.4?

BURAI is amazing. Thanks a lot.

Measuring bond or angle, it is good idea.

A tool for calculating distance maybe ?So that bond length, angle after relaxation this things can be easily extracted

Machine learning is suitable to determine U.

And this is challenging theme.

Determining Hubbard U parameter will be awesome

XANES and EXAFS seems important for experimental researchers.

Ability to calculate XAS (XANES, EXAFS) spectra will be very good

I suggest adding customization to symmetry switch to include/exclude fractional nontrivial translations in symmetry operators (parameter "use_all_frac")

Also, projected DOS (s- p- d- f-states) plots for elements would be very useful.

Thanks for your opinion,

many users may want DFT+D.

Dear Dr. Nishihara, great software!

It would be nice to add options for dispersion (DFT+D) corrections and some additional castomization for Hubbard DFT+U schem. Also, it could be convenient to sweech on/off particular curves on plots (e.g. DOS, forces, etc).

I also request GIPAW calculation of NMR, if possible.

I do not have plan to implement GIPAW.

However, if many users want, I may do it.

What about inclusion of GIPAW calculations of NMR parameters (chemical shifts, quadrupolar couplings, epr), i.e. inclusion of gipaw.x of QE-GIPAW? Thanks!

I also think that plotting charge density and wave function is important.

Dear Mr Satomichi Nishihara. Thank you for this wonderful piece of software! Really, really great! Thanks. One of my suggestions for the next version is to foresee a functionality to plot the electron density for different band index/k-vector. Thanks!

I may prepare property-file in which default input is defined.

I request the function of customizing default input description.

QE6.2 is released, I will include it into the next version of BURAI.

QE 6.1 can be substituted by ver 6.2 next time

Ok,

I may consider to implement them.

one more request, simulating STM images.

I will also add a second plug for making phonon calculations available!

XAS spectra would be nice!

Convergence routine is convenient.

I put it into my TODO.

It would be nice to have convergence routines for ecutw, degauss and k-points included in future versions.

Hi Rana,

you may be able to use TD-DFT in ver. 1.4 or 1.5.

Hi Guglielmo,

you can use COD through "build-in browser".

See http://burai.readthedocs.io/en/latest/usage/web_browser.html .

Please add TD DFT

Would an interface of Crystallography Open Database (COD) be useful?

Thanks, I may implement phonon in ver.1.4 or 1.5 .

Great software!!! Phonon calculations would be great!

It is good that the background color and atomic colors become alterable.

I will do it !

I request the function of changing background color.