Re: [Pw_forum] How to include pressure dependence in quantum espresso

Dear Concern, Thank you for quick reply. In that manual, there is only one line but if you can show me any example file for pressure calculation, that would be the best ideally for me. Thank you. On Fri, Nov 3, 2017 at 12:10 AM, Arles V. Gil Rebaza wrote: > Dear Kapil, please

Re: [Pw_forum] How to include pressure dependence in quantum espresso

Dear Kapil, please read the QE website manual, in the section , the tad "press" cell_dynamics | press

[Pw_forum] Problem with tetrahedra method for calculations DOS

Dear Users and Experts, I am using QE v.6.1. I ran DOS calculation for Silicon using Occupations='fixed' in 'scf' and 'nscf' calculations and it was finished successfully and dos output file is created. However, when I used occupations='tetrahedra' in nscf (both scf and nscf), the dos.x

[Pw_forum] How to include pressure dependence in quantum espresso

Dear concern, Can you please tell me about how to include pressure dependence in quantum espresso? Thank you ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] QE 6.2 + Environ 0.2

Thanks Oliviero, I'll try the new one and let you know how it works. Regards Chris - Christopher Muir Information Technology Officer Mona

[Pw_forum] Seeking your kind help in conductance calculation

Dear PWSCF users, I am new to Quantum Espresso. I want to calculate the conductance (if possible I-V curve) of a graphene sheet (32 atoms) in xy plane. I have done scf and pwcond calculation successfully for the same sheet with the help of QE-Archive. I want to get electron transportation in x

Re: [Pw_forum] QE 6.2 + Environ 0.2

Dear Chris, You are right, the version of the Environ plugin that was on the website (release 0.2, released in 2016) was not compatible with the new version of QE, due to some recent changes in the FFT derived data types. Together with the other developers of Environ, we have patched

Re: [Pw_forum] Selecting vales for doing Electric field calcualtions

Dear Ghadiyali, the values of emaxpos and eopreg should be chosen such that the dipole is within the vacuum region of your system. For example, if the 2D system is centered around z = 0, eamp = 0.49 and eopreg 0.02 are a reasonable choice. In the end, you need to check that the density is not

[Pw_forum] Selecting vales for doing Electric field calcualtions

Dear all, I intend to do calculations on a bilayer system with perpendicular electric field applied to it, as per the documentation and few forum post I am required to do following modifications: tefield = .true., dipfield = .true., emaxpos

Re: [Pw_forum] question regarding nbnd option

Thank you so much Dr. chen. On Wed, Nov 1, 2017 at 9:34 PM, Jia Chen wrote: > Dear Bhushan, > > It refers to valance electrons here. > > Cheers > > On Wed, Nov 1, 2017 at 10:54 AM, B S Bhushan wrote: > >> Dear experts, >> >> In the manual it was

Re: [Pw_forum] nbnd

thank you so much experts. On Wed, Nov 1, 2017 at 9:27 PM, Paolo Giannozzi wrote: > On Wed, Nov 1, 2017 at 12:08 PM, B S Bhushan wrote: > > does the *# of electrons* refer to valance electrons or the total number >> of electrons (core+valance) in