Re: [Pw_forum] Band structure projected on atomic orbitals

2017-01-20 Thread Mohammad Abu Raihan Miah
Dear KM, Wannier90 should do the job for you as suggested. If you have time you can use localized basis set based DFT codes like SIESTA for this kind of figure more easily. Thanks. On Fri, Jan 20, 2017 at 8:09 AM, Nicola Marzari wrote: > > > Dear KM, > > not sure about

Re: [Pw_forum] Band structure projected on atomic orbitals

2017-01-20 Thread Nicola Marzari
Dear KM, not sure about the status re atomic orbitals - using QE+Wannier90 you can do this on Wannier functions, using bands_plot_project (see http://www.wannier.org/doc/user_guide.pdf sec. 2.9.11). nicola On 20/01/2017 15:00, K.M. Mohsin wrote: > Hello everyone, > >

[Pw_forum] Band structure projected on atomic orbitals

2017-01-20 Thread K.M. Mohsin
Hello everyone, I am wondering is there any program or utility in QE package to calculate and plot band structure projected on atomic orbitals. In VASP they call it "Orbital projected band structure". I have seen this question asked earlier but to the best of my knowledge, previous answers were

Re: [Pw_forum] How to ignore small negative phonon frequency

2017-01-20 Thread Subhodip Chatterjee
Dear Artur, I've solved my problem by changing the negative frequency value to a small positive number in the file /elph_dir/elph.inp_lambda.1 (I got negative frequency at the first q - point). Best regards, Subhodip -- *Subhodip Chatterjee* *Senior Research Fellow* *Department of

Re: [Pw_forum] Error in K resolved DOS, with SOC.

2017-01-20 Thread Mohammed Ghadiyali
I have not tested on the QE Version 6.0, I am currently using QE 5.4.0 Regards, Ghadiyali Mohammed Kader ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum