Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Prof. Paolo, I appreciate the effort of the entire QE team especially Dr. Guido and I am not complaining anything but just reporting what I found. Regards, Rolly On 08/13/2016 02:34 PM, Paolo Giannozzi wrote: This is easy to fix, but please take note that I do not appreciate your

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

This is easy to fix, but please take note that I do not appreciate your attitude to take anything for granted. Every single line of code requires time and effort. Paolo Il 13/ago/2016 07:14 AM, "Rolly Ng" ha scritto: > Dear Guido, > Oh, I just realize that the option

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Guido, Oh, I just realize that the option kresolveddos=.false. is not available for v5.3.0 so this is not a bug :). Anyway, the input commend does matter. For molecularpdos.x, the input commend differs from pw.x, dos.x and projwfc.x. It DOES NOT work with: molecularpdos.x -inp

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Guido, I think I found out some issues with molecularpdos.x. I recompile molecularpdos.x for both v5.3.0 and v5.4.0 in a serial configuration. v5.3.0 input: rolly@rolly-MacBook:~/QE-530/espresso-5.3.0/bin$ ./molecularpdos.x <~/QE_data/MolPDOS/chainH2_onto_H2.in>

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Rolly, On 12/08/2016 06:06, Rolly Ng wrote: > > Ef = -2.7148 eV for pristine graphene, > 5) Pristine graphene Up, HOMO -2.7151 eV, LUMO -2.7145 eV, so |delta| > HOMO-LUMO gap is 0.0006 eV > 6) Same for Pristine graphene down, 0.0006 eV > > Ef = -2.5982 eV for single Au-doped graphene, > 5)

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Guido, Here are my updates. On 08/11/2016 05:57 PM, Guido Fratesi wrote: > Dear Rolly, >> 3) Full-system Up, HOMO -2.1696 eV, LUMO -2.1449 eV, so |delta| >> HOMO-LUMO gap is 0.0247 eV >> 4) Full-system Down, HOMO -2.1935 eV, LUMO -2.1177 eV, so |delta| >> HOMO-LUMO gap is 0.0758 eV > Uhm,

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Rolly, > Since I am using k-point to compute both molecule and full-system, I > obtained the Fermi energy as, > > The molecule NTNO2 Fermi energy reads -3.5478 eV, > the full-system Fermi energy reads -2.1546 eV. > > So I suppose the HOMO is located at the first band to the left of the >

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Guido Fratesi, Your answer is too hard even for me. Remember what beginners do not spend their lives not only for pressing the buttons, usually people try to engage in much more useful things, like experiment) 2016-08-10 15:25 GMT+04:00 Guido Fratesi : > Dear Rolly, >

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear Rolly, let me try to expand a bit my previous concise answers to your questions (Q1-Q2): As it is implemented, molecularpdos.x needs the two systems (full & part) to be described by the very same parameters as of: (1) unit cell dimensions (2) k-point sampling (3) number spin populations

Re: [Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Hi, I worked at the same field, to find out which atoms could be doped with look https://www.researchgate.net/publication/285619763_Doping_graphene_with_a_monovacancy_bonding_and_magnetism You can use faster codes loke SIESTA to find most stable configurations of the molecule on the graphene

[Pw_forum] Using molecularpdos.x for adsorption on metal-doped graphene

Dear QE experts, I am trying to refine computation of 3-NT adsorption on metal doped graphene using QE. This is according to our previous work http://dx.doi.org/10.1016/j.commatsci.2011.07.045 With the help of Dr. Guido Fratesi, I am exploring molecularpdos.x to find the change of HOMO and