Re: [Pw_forum] phonon q2r problem

q2r is not parallel, the first instance worked but al lthe other ones did not get any input -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115 4 place Jussieu 75252 Paris Cédex

Re: [Pw_forum] Charge Density

Thank you so much for clear explanations. Best, Mohammad On Mon, Jul 6, 2015 at 12:49 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > the iflag variable, as far as I remember, is needed only to convert what > is computed as specified in the INPUTPP name list in a format that cam b

[Pw_forum] How to select unit cell for optimization calculation?

Hello, I'm confusing, I need to do some convergence test, but I don't know if I need primitive or one unit cell and how to select it. I'm using this structure http://www.crystallography.net/cod/1513984.html I extracted the crystallographic translation. The cell formula units are 8, has 56 atoms.

Re: [Pw_forum] phonon q2r problem

Try to run on one processor only. q2r.x should do that anyway, no matter how many processors you specified (it is not parallelized) but this sentence: "Primary job terminated normally, but 1 process returned a non-zero exit code" seems to indicate that it doesn't Paolo On Mon, Jul 6, 2015 at

[Pw_forum] phonon q2r problem

Hello, I want to calculate phonon dispersion and phonon DOS for BaFe2As2 I receive the folllowing error message when using the q2r executable: ... ... q=  -0.3000  0.49640224  0.12917893  q=   0.3000 -0.49640224 -0.12917893   reading force constants from file BaFe2As2_20K.dyn12  

[Pw_forum] ?????? raman tensor of every phonon mode

Thank you for reply?? But i still don't konw how to use the 'dynmat.x' to get the raman tensor of every phonon mode. Which parameter should be used? and what the relationship of the Raman cross sections and the raman tensor? Can you describe in detail? this problem have puzzled me nearly one w

Re: [Pw_forum] Band_structure_plot

Dear Rahman >Could you plz let me know why I am facing this problem whenever I try the >band structure of any material and I will have these crossing lines. Maybe, you can get ride of these crossing lines by using : no_overlap=.true. option in the inbut of bands.x . Please see http://www.quantu

Re: [Pw_forum] raman tensor of every phonon mode

Auxiliary code "dynmat.x" computes Raman cross sections for each phonon, for a specific backscattering geometry. Paolo On Mon, Jul 6, 2015 at 3:27 PM, 肖瑞春 wrote: > Hello everyone! > I'm studing the tutorial of Raman(example05 in PHonon) , I got the raman > tenor of every atom, but we know tha

[Pw_forum] raman tensor of every phonon mode

Hello everyone! I'm studing the tutorial of Raman(example05 in PHonon) , I got the raman tenor of every atom, but we know that the raman intensities are calculated by the raman tensor of every phonon mode. So my qusetion is where is the raman tensor of every phonon mode in the output files ?

Re: [Pw_forum] Structure collapse during relaxation

Dear Maseen if you have this lattice vectors CELL_PARAMETERS {angstrom} 4.936344760.0. 2.468172384.27540. 0.0.12. why do you put the o

Re: [Pw_forum] Changing Kinetic Energy cut-off

Dear Elliot, I don’t remember If I’ve ever used those pseudo potentials, especially that for nickel. However, they are ultrasoft, so the convergence should be rather fast with respect to the cutoff. In any case this is only a general indication, you need to make tests of the properties you wan

Re: [Pw_forum] Changing Kinetic Energy cut-off

Dear Giovanni, I'm using working with CO adsorbing on Nickel and these are the PPs I'm using: Ni.pbe-nd-rrkjus.UPF C.pbe-rrkjus.UPF O.pbe-rrkjus.UPF Any more information with this added info would be appreciated. Thank you. Kind Regards Elliot. > Message: 4 Date: Mon, 6 Jul

Re: [Pw_forum] Error in routine d_matrix_so

FYI the latest version of QE is 5.2.0. See http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=195 F On Jul 3, 2015, at 11:06 AM, Rajdeep Banerjee wrote: > Dear Prof. Paolo Giannozzi, > ok, I'll run it in espresso-5.1.1 > and get ba

Re: [Pw_forum] Charge Density

the iflag variable, as far as I remember, is needed only to convert what is computed as specified in the INPUTPP name list in a format that cam be visualised using different graphic tools (such as gunplay, XCrysDen, and so on). If you what to use average.x you only need the file containing the c

Re: [Pw_forum] Changing Kinetic Energy cut-off

On Sunday, July 05, 2015 10:22:17 PM Elliot Menkah wrote: > For instance if you used 60Ry to compute 'delta H' for reactants and you > use 40Ry to compute 'delta H' for products. > Dear Elliott, I do not understand too well what you mean. If you have a system that converges at 40Ry but not at 60

Re: [Pw_forum] Band_structure_plot

> On 05 Jul 2015, at 18:29, Gul Rahman wrote: > > Dear All, > I am doing some test calculations on 2D Sn and comparing QE with SIESTA. Both > QE and SIESTA almost give the same results (DOS, lattice constnat, charge,,). > However, I have problem with the band structure. I want to plot the ban

Re: [Pw_forum] Changing Kinetic Energy cut-off

Dear Elliot, the answer could be: generally speaking, results should change not so much because energy differences are known to converge quite rapidly with respect to the cutoff . However, no answer could be given without more details. Indeed, the change of the properties with respect to ecutwf