Re: [Pw_forum] Velocity re scaling in Pwscf MD calculation

Dear Paolo, Thanks for the prompt response. I need to understand the given relation. Thanks for your help, Sahida Kureshi Ph.D. Candidate Fuel Cell Research Lab. (FCReL) School of Mechatronic Systems Engineering Simon Fraser University 13450 102 Avenue, Surrey(BC)-V3T 0A3 CANADA - Original

[Pw_forum] Velocity re scaling in Pwscf MD calculation

Hello everybody, I am learning PWscf MD in Quantum Espresso. I have question about keyword 'ion_temperature' - There are 8 different options given in INPUT_PW.html. First three of them as detail given below: 'rescaling' control ionic temperature via velocity rescaling (first met

Re: [Pw_forum] SCF_ERROR

#Na 5.75474 3.09326 3.09326 #Na 3.09326 5.75474 3.09326 K_POINTS automatic 4 4 4 1 1 1 Best, Amir M. Mofrad University of Missouri _______ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Sa

Re: [Pw_forum] Cohesive energy Potassium

Dear Giovanni, Thanks for detailed explanation. I am following your instruction. I am not sure how to calculated isolated atom energy. Thanks again, Sahida ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Cohesive energy Potassium

Hello QE users, I want to calculate binding energy of Potassium to graphene sheet. For that I am using following formula: Ebe = {Etot - *(Nk * Ek - Nc*Ec)}/(Nk + Nc) where Ebe = binding energy Etot = Total energy of system with K-adsorbed on Graphene sheet Nk = Number of Katoms