[Pw_forum] plot_2d in bands.x

Hi there, I'm trying to use the option plot_2d=.true. from bands.x. 1) How should I set up the preceding pw.x calculation? Just a "normal" scf with a large k-point grid on automatic is ok? Or it has to be calculation="bands"? 2) Whenever I try to run it, I receive the error *** namelist no

[Pw_forum] ecutvcut in Hybrid functionals

HSE is "a PBE0 with a cutoff". I don't know if it has been fixed, but some time ago ecutvcut interfered with that cutoff, making HSE behave just as PBE0 (i.e., when ecutvcut was on, calculations done with HSE and PBE0 gave the same results). Maybe that's why in the examples with HSE was used

[Pw_forum] HSE

Hi, I would like to know exactly which "version" of HSE is implemented on Quantum-ESPRESSO. In the original HSE work a value for the screening parameter w is used, but on an errata another value is given. In recent publications they are usually called HSE03 (which uses w_{HF}=0.15/sqrt(2) and

[Pw_forum] Problem with newly implemented LDA -1/2 in atomic code (ld1)

Hi, I'm Leonardo M M Jorge, the one who put the LDA-1/2 method on QE. And yes, it is working! You indeed have to create a new pseudopotential with ld1.x and the flag "iswitch=4" (among other options, shown in the example file atomic_doc/pseudo-LDA-0.5/si.lda.0.5.in ), and then use it on a

[Pw_forum] error in pseudopotential generation

With "pseudotype=1" you can use just one projector for each "L", and you used 2 "P"s and 2 "S"s. Leonardo Jorge Nanomol group Universidade de S?o Paulo, Brazil On Tue, Aug 24, 2010 at 10:14, mohaddeseh abbasnejad wrote: > > Dear users, > > I have faced this error while trying to generate a

[Pw_forum] Fwd: different structure under xyz file and scf file for carbon nanotube

Hi, There is no problem on the coordinates, it's just a visualization "problem". In XCrysden change "Display -> Unit of Repetition -> Translational Asymmetric Unit". Keep in mind that in Espresso you have periodic boundary conditions, and so what you was seeing were the periodic images of each

[Pw_forum] Hirshfeld charges

Hello, My group is interested in calculating the Hirshfeld charges ( http://www.springerlink.com/content/h54771160812822j/ ) of some molecules. As it's not presently implemented on Espresso, I tried to write myself a code to calculate Hirshfeld charges, based on the existing voronoy code. But

[Pw_forum] ab initio vs. first principles.

ntal values, it's somewhat empirical (or semi-empirical at least), if you used just theoretical values (even if using a simplified model) it can be called ab-initio. Is this right? This can even create some discussion if some new functionals can be called "ab-initio" or not.

[Pw_forum] Atomic rho

al atomic rho, the rest (I think) is mostly done. > good luck, > axel. Thanks Leonardo Matheus Doctorate student - Physics Institute, University of S?o Paulo, Brazil Nanomol group - http://nanomol.if.usp.br

[Pw_forum] Atomic rho

l done in reciprocal space, and probably this is where I'm confusing myself. Can someone please give me a hand? Thanks, Leonardo Matheus Doctorate student - Physics Institute, University of S?o Paulo, Brazil Nanomol group - http://nanomol.if.usp.br