Visualizing Quantum Espresso input and output (pw.x)

[vasudevan m.v]

Dear VESTA Users

I am using Quantum ESPRESSO software for calculations.  Charge density xsf files created by QE open well in VESTA. But I want to know is it possible to visualize pw.x input and output files using VESTA ?

Thanking in advance
Vasudevan M V
Student (PhD)
JNCASR
Bangalore
India

[Koichi Momma]

Dear Vasudevan,

Would you please send me an example file of pw.x with explanation of the file format?

Koichi


vasudevan m.v wrote on 6/16/15 9:23 PM:

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Koichi Momma
National Museum of Nature and Science
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TEL: +81-(0)29-853-8163
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[vasudevan m.v]

Dear Sir

Thanks for the reply. I have include a sample input file. Here I have included only those flags which are relevant for visualization. Other parameters involved in calculation I have removed to avoid complexity. Along with each flag, I have given its description also. A detailed idea about different options available for each flag you can get from this link (Which is a complete input manual). Hope these would be sufficient. Once again thanks for your interest.

With regards

Vasudevan M V

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[José Gadelha da Silva Filho]

Dear vesta users,

I don't know if someone already visited this link (http://www.misasa.okayama-u.ac.jp/~masami/pukiwiki/index.php?Quantum-ESPRESSO%A4%C8Vesta%A4%CE%CF%A2%B7%C8). The page is in japanese and has several scripts (in python language) that can help people to convert vesta (in xtl format) to QE format (.in) and vice versa.

Warm regards.

-- 

José Gadelha

Phd in physics in

Universidade Federal do Ceará,

Brasil.

[ju...@sas.upenn.edu]

Hi,

any updates on this one? The scripts quoted above seem deprecated. I am just switching from other codes to QE but I assume someone must have already scripted this?

Regards

[Zack Gainsforth]

I too would love to see VESTA able to handle Quantum Espresso inputs and outputs.I see this thread is now a bit old, so possibly this is not so easy.  

In order to ease development, it may make sense to make VESTA work with just the triclinic case to start with.  This would enable all crystals.  (It has a slightly different format for each crystal system).

For triclinic you simply set:

ibrav=4,

celldm(1) = a in bohr (0.529177249 angstroms),

celldm(2) = b/a,

celldm(3) = c/a,

celldm(4) = cos(bc),

celldm(5) = cos(ac),

celldm(6) = cos(ab),

nat = # of atoms (Fe2O3 would be 5)

ntyp = # of types of atoms (Fe2O3 would be 2)

and then use crystal coordinates for atomic positions, where x,y,z are in units of a,b,c.  For example an atom in the middle of the unit cell is at coordinate 0.5, 0.5, 0.5:

ATOMIC_POSITIONS crystal

  Fe x y z

  O x y z

  etc.

If we just had that it would be a miracle!

The ability to read the output files would be the next step, but even being able to write the input files would be a huge boon.

Thanks,

Zack

On Thursday, June 25, 2015 at 8:47:23 PM UTC-7, vasudevan m.v wrote:

Dear Sir

Thanks for the reply. I have include a sample input file. Here I have included only those flags which are relevant for visualization. Other parameters involved in calculation I have removed to avoid complexity. Along with each flag, I have given its description also. A detailed idea about different options available for each flag you can get from this link (Which is a complete input manual). Hope these would be sufficient. Once again thanks for your interest.

With regards

Vasudevan M V

On Fri, Jun 26, 2015 at 6:52 AM, Koichi Momma <vest...@gmail.com> wrote:

Dear Vasudevan,

Would you please send me an example file of pw.x with explanation of the file format?

Koichi


vasudevan m.v wrote on 6/16/15 9:23 PM:

Dear VESTA Users

I am using Quantum ESPRESSO software for calculations.  Charge density xsf files created by QE open well in VESTA. But I want to know is it possible to visualize pw.x input and output files using VESTA ?

Thanking in advance
Vasudevan M V
Student (PhD)
JNCASR
Bangalore
India

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