Re: [QE-users] How to describe the covalent interactions
Hi Charge density and ELF is most preferable to describe the bonding nature and electron sharing between the atoms. From the PDOS, if the electronic states of the atoms are energetically as well as spatially degenerate, there might be possibility of covalent interactions between those atoms. Bond strength of the specific bond is calculated using Crystal Orbital Hamiltonian Population (COHP) plots, which is also useful to describe the type of bonding in between two atoms (if it is large bond strength the interaction must be covalent). On Sat, Nov 24, 2018 at 5:34 PM Gui Wei <201707021...@cqu.edu.cn> wrote: > Hi > What analytical methods can be used to qualitatively or quantitatively > describe the covalent interactions between atoms in different > functionalized graphene/metal substrate heterostructures?Integrate the > hybrid peak of PDOS？The width of pseudogap of TDOS？ Bader charge population > analysis?ELF？bond order? > > > Wei gui > School of Mechanical Engineering，Chongqing University, China > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Regards, Premkumar T. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] phonons with vdW functional
I will be very thankful for any thoughts on this issue. Also if you know QE experts please kindly redirect the message. > On Nov 26, 2018, at 6:05 PM, Aleksandra Oranskaia > wrote: > > Hello dear users and developers of QE, > > I am trying to calculate phonons using very good structure (tightly > optimized, matching the experimental one, etc), but whatever I do the result > is: > > > %% > Error in routine cdiaghg (448): > S matrix not positive definite > > %% > > I varied: > - number of processors (with too large # of processors similar issues are > reported) > - ecutrho increasing it up to ecutwfc*15 > - different smearings schemes (the system is a narrow band gap semiconductor) > - different diagonalization procedures (from my personal experience: david > fail sometimes where cg saves the day) > - used nosym=.true. > > I would highly appreciate any thoughts on the nature of this mistake > happening in the very beginning of phonon calculation. > > > Best, > Alex. > ___ > Aleksandra Oranskaia (M.Sc.) > ChemS PhD student, KAUST > Phone: +966 50 1335254 > > > > > > -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] phonons with vdW functional
Hello dear users and developers of QE, I am trying to calculate phonons using very good structure (tightly optimized, matching the experimental one, etc), but whatever I do the result is: %% Error in routine cdiaghg (448): S matrix not positive definite %% I varied: - number of processors (with too large # of processors similar issues are reported) - ecutrho increasing it up to ecutwfc*15 - different smearings schemes (the system is a narrow band gap semiconductor) - different diagonalization procedures (from my personal experience: david fail sometimes where cg saves the day) - used nosym=.true. I would highly appreciate any thoughts on the nature of this mistake happening in the very beginning of phonon calculation. Best, Alex. ___ Aleksandra Oranskaia (M.Sc.) ChemS PhD student, KAUST Phone: +966 50 1335254 -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Relax with electric field cannot converge
I think there is a typo lelfield = .TURE. , for your convergence issue: run a calc without electric field first, then restart by reading the charge density from file(startingpot='file') with field turn on at a small value (you can play that game several times and increase the value gradually)! HTH, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Keep the symmetry during a calculation
But I'm not sure *PW/tools/cell2ibrav.f90* I tried to recompile with and without adding *PW/tools/cell2ibrav.f90* Hello, do not include that file at all, it's an external tool that's not used here. Just apply the two-line patch to move_ions.f90 cheers -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
