[Pw_forum] About using plotproj.x

Dear QE experts, plotproj.x needs input files and parameters which I do not know how to provide them. Below is what it ask for " This small program is used to select the band eigenvalues whose ! wavefunctions projected on atomic wavefunctions have projections larger ! than a given threshold.

[Pw_forum] Calculation of Gibbs free energy for NO2 gas

Dear QE experts, I am trying to calculate the Gibbs free energy of a NO2 gas molecule via the following steps, 1) pw.x to "relax" a NO2 gas molecule in a cube box 2) pw.x to calculate the "scf" energy with the relaxed NO2 gas geometry, using only 1 K-point at 0 0 0. (NO2_scf.in) 3) ph.x

Re: [Pw_forum] Band Dispresion

Dear Santosh, Can you try to plot using plotband.x ? It does the job properly, if you have problem of overlapping line using in the bands calculation noroverlap= .true., you will also resolve that problem But can you try to use plotband.x ?? Il 03/09/2016 10:28, Santosh

Re: [Pw_forum] Band Despression

Which K_POINTS did you choose when you did your bands calculation with pw.x? Andrew Supka PhD Student - Science of Advanced Materials Central Michigan University On Sep 3, 2016 5:31 AM, "Santosh Chiniwar" wrote: > If anybody can give me the simplest example for silicon

Re: [Pw_forum] Band Despression

If anybody can give me the simplest example for silicon Energy band dispersion ( for a single unit cell). I couldn't find a manual on how to write a code for Quantum Espresso. I followed some tutorial example and tried with it. I may be completely wrong to do it. Can anybody tell me or direct

Re: [Pw_forum] Band Dispresion

If anybody can give me the simplest example for silicon Energy band dispersion ( for a single unit cell). I couldn't find a manual on how to write a code for Quantum Espresso. I followed some tutorial example and tried with it. I may be completely wrong to do it. Can anybody tell me or direct

Re: [Pw_forum] Conversion of alat to bhor of CELL_PARAMETERS

Dear Ghadiyali Mohammed Kader, alat is what you have defined as either the parameter A or the parameter celldm(1) under the namelist. celldm(1) is in bohr and A is in angstrom. If you have celldm(1): multiply the entries in CELL_PARAMETERS by celldm(1) remove the parameter celldm(1) from the

[Pw_forum] Conversion of alat to bhor of CELL_PARAMETERS

Dear All, It would be very helpful if someone can inform me as how to convert or define a crystal structure in the combination of ibrav = 0 and CELL_PARAMETERS in bhor rather than the normally used combination of ibrav = 0 and CELL_PARAMETERS in alat. As I what to use phononpy for the

Re: [Pw_forum] Band Despression

Thanks for reply, First of all, I am new to this forum and I couldn't see reply until searching with similar Topic :). Thanks for the reply. Looks like I made lots of mistake!!! Can anybody please give me the procedure to get bands structrue with some example. so that I can follow it. Thank