[QE-users] Calculation of Charge transfer

Dear all, I would like to ask that if it is possible to calculate charge transfer by using quantum espresso? Many thanks, Leila Eslami ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

Re: [QE-users] weird errors when linking with libxc

Dear José, the current version of qe (develop branch in GitLab) allows you to use libxc functionals for LDA, GGA and mGGA. No kinetic functionals at the moment. To use libxc functionals you must enforce them from input (use 'input_dft' in ) and write their names in the input string. The order is

Re: [QE-users] weird errors when linking with libxc

Dear Paolo, El 03/03/2019 a las 8:52, Paolo Giannozzi escribió: With libxc only a few functionals - those "(with libxc)" and a few others - currently work. Paolo What does "(with libxc)" mean here? I cannot find this expression in parentheses in any of the QE documents. In any case, and

[QE-users] PP.x plot screening and xc

Dear all, While reading pp.x description: the plot num= 1 plots   'V_bare+V_H+V_xc' the plot num=11 plots  'V_bare+V_H' the plot num=2   plots  'V_bare' Then, it seems then that: to obtain V_H,   a substraction of plot 11-plot 2 is enough. to obtain V_xc, a  substraction of plot 1-plot 11 is

[QE-users] band convergece problem in charged system

Dear QE users: I try to use QE-6.4.1 to simulate as single molecule. Thesystem isbuilt in large super cell, and total_charge=-4is added to input fileleading tocharged system. When I do the convergence test in term of the super cellsize (20 Angs - 30 Angs), the variationfor total energy is

Re: [QE-users] Question about Quantum Espresso

Dear Pooja Vyas You should first ask your supervisor. If you have no supervisor, then I'm afraid you should start reading a) a solid-state physics book (Ashcroft-Mermin may be a good starting point) and b) a DFT book (among many, Parr-Yang, Dreizler-Gross, ...). There are a lot of QE

[QE-users] Question about Quantum Espresso

Can I get a documentation of the physical meaning (what is the physics behind them) of all the parameters used in Quantum Espresso input file such as k-points and all. Also can i get documentation on how QE and also DFT actually works? actually want to know the physics behind it. what are the

[QE-users] ?????? unit of dynamical matrix

Thanks for your kindly reply! Tong Chen -- -- ??: "Stefano de Gironcoli"; : 2019??10??1??(??) 5:59 ??: "users"; : Re: [QE-users] unit of dynamical matrix Ryd/bohr^2 stefano On 01/10/19 10:45, wrote:

Re: [QE-users] degauss and smearing

On 02/10/2019 09:19, Pooja Vyas wrote: What does smearing and degauss actually mean? between what values shall I choose degauss value for Aluminium? Can I know a range of values? Dear Pooja, you can also read a tutorial on smearing here: http://theossrv1.epfl.ch/Main/ElectronicTemperature

[QE-users] 回复: degauss and smearing

You can google "smearing temperature in metal" for getting more detailed information. e.g., http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF note that there are serval seaming functions that can be used, so that to ask a specific number without choosing a functions is meaningless. e.g.,

[QE-users] degauss and smearing

What does smearing and degauss actually mean? between what values shall I choose degauss value for Aluminium? Can I know a range of values? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

[QE-users] 回复: Degauss vlaue

This is a parameter you need to converge for metal. you need to converge both k point grid and smearing temperature. Cheers, Sky -- Jianqiang (Sky) ZHOU European Theoretical Spectroscopy Facility

[QE-users] Degauss vlaue

What value of degauss should I choose for scf calculation of Aluminium? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org