Re: [QE-users] Master degree's student

I suggest that you start with the examples to get more familiar. Matthieu Abd-Elrahman Ali a écrit : Hello Good day for you, Hope this Email finds you well, I'd like to introduce myself to you as i am a new master degree student who aim to study the metals- polymers interface using quantum

Re: [QE-users] structural optimization

What errors? These 3 seem wrong to me: ibrav= 0, celldm(1) = 1.44 , nat= 39, Matthieu Fedaa Nada a écrit : I am trying to do structure optimization for clusters of Ca3(PO4)2Here is my Input file but it gives me errors !? = 'relax',restart_mode='from_scratch',prefix='POSNER',   

Re: [QE-users] Soft Hydrogen Pseudopotentials

5307 (2016) Surface or interstitial H is a well known dopant in semiconductors. Among tons of papers (I'm ashamed to cite mine :-)) I can suggest the classical Van de Walle Nature paper on universal alignment of H (Nature 423, 626, 2003) HTH Giuseppe Quoting Matthieu Fortin-Deschênes : Thank

Re: [QE-users] Soft Hydrogen Pseudopotentials

of surface states. HTH Giuseppe Quoting Matthieu Fortin-Deschênes : Hi all, I want to use hydrogen to passivate the bottom surface of a surface slab. However, I notice that H PPs usually require a high ecutwfc, which restricts the size of the system I can consider. Are there any PPs

[QE-users] Soft Hydrogen Pseudopotentials

this negatively effect the accuracy of the calculations on the other side of the surface slab? Thank you, Matthieu Fortin-Deschênes Polytechnique Montréal ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

Re: [Pw_forum] phosphorene monolayer

What values of lattice parameters and band gap did you get? With LDA you expect some differences compared to experimental values. Matthieu Gautam Gaddemane a écrit : > Dear All, > > I am trying to calculate the bands tructure for monolayer phosphorene and I > am just a

Re: [Pw_forum] Applying vdW to only part of a system

You might want to look at this: https://www.mail-archive.com/pw_forum@pwscf.org/msg28550.html Matthieu Ian Shuttleworth a écrit : > Hi all > > First, thanks for all the replies. > > My thoughts are that I want vdW for the adsorbate-adsorbate interaction, > the

Re: [Pw_forum] Require help in vc-relaxing of pure antimony

What phase of antimony do you want to calculate? If it is rhombohedral gray antimony, there is 6 atoms per unit cell. Matthieu stefano de gironcoli a écrit : > ecutwfc=50 ecutrho=1000 seriously ? > if ibrav=4 then celldm2 and celldm4 are not used... and luckily > because

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

I'm no expert, but I think you need to make the scf calculations with the same parameters, especially ecutrho and CELL_PARAMETERS. Matthieu Bibhas Manna a écrit : > Dear Sir, > > Thanking you for your quick reply. > > I have used the same parameter for three charges.

Re: [Pw_forum] Cell Relaxation

. Also you should use a Gamma centered k-points mesh for hexagonal lattices and (6x6x1) seems too low to me. Did you check convergence wrt number of kpoints? Matthieu Fortin-Deschênes Polytechnique Montréal ali.kamran...@yahoo.com a écrit : > Dear users, > First, I want to apologize

[Pw_forum] Projwfc.x for fatbands

be obtained when lsym=.TRUE. is used in the input of bands.x, or is it just not implemented? Thank you Matthieu Fortin-Deschênes Polytechnique Montréal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] optB86b-vdW pseudopotential

Thanks for the reply. So just to be clear, i should: 1)Generate a pseudopotential using the optB86b functional 2)Generate the vdw_kernel_table 3)Specify vdw-df-ob86 in input_dft Is that correct? Thanks again Aldo Ugolotti a écrit : > You also have to run, just

[Pw_forum] optB86b-vdW pseudopotential

one. Otherwise, could you suggest me any good references explaining the basics of pseudopotentials and pseudopotential generation? Thank you very much Matthieu Fortin-Deschênes Polytechnique Montréal ___ Pw_forum mailing list Pw_forum@pwscf.org http

[Pw_forum] optB86b-vdW

to find one. Otherwise, could you suggest me any good references explaining the basics of pseudopotentials and pseudopotential generation? Thank you very much Matthieu Fortin-Deschênes Polytechnique Montréal ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Grimme C_ij for epitaxial graphene

gt; Associate Professor > Nano-Science Center, Department of Chemistry > University of Copenhagen, Denmark > > Tel: +45 3532 0280 > Mobile: +46 733 893091 > E-mail: m...@nano.ku.dk > > > > > > > > > > >> On 12 May 20

[Pw_forum] Grimme C_ij for epitaxial graphene

(C_i*C_j). I would like to set all C_ij by myself. Thank you Matthieu Fortin-Deschênes Polytechnique Montreal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum