Re: [Wien] constrain some atoms to minimize the forces

Dear Stefan, Resending with a couple of typos corrected: You will in fact gain very little by artificially constraining the center. Let me expand upon my first response, with a simplified "toy-model" explanation. Suppose we transform the complex Pt (111) problem "somehow" to a simpler one by a

Re: [Wien] constrain some atoms to minimize the forces

Dear Stefan, You will in fact gain very little by artificially constraining the center. Let me expand upon my first response, with a simplified "toy-model" explanation. Suppose we transform the complex Pt (111) problem "somehow" to a simpler one by a transformation of the positions such that

Re: [Wien] constrain some atoms to minimize the forces

Your question is based upon a common misunderstanding of minimizing forces. You are thinking that the time to optimize depends upon the number of positions (3*Number of Pt atoms that move) which is wrong. With PORT it scales as the number of clusters of phonon frequencies and weakly with the

Re: [Wien] constrain some atoms to minimize the forces

Your question is based upon a common misunderstanding of minimizing forces. You are thinking that the time to optimize depends upon the number of positions (3*Number of Pt atoms that move) which is wrong. With PORT it scales as the number of clusters of phonon frequencies and weakly with the width

Re: [Wien] GGA-PBE and YS-PBE0

Dear Prof. Tran, Thank you very much for your help ! All the best, Luis 2016-07-14 8:46 GMT-03:00 : > Hi, > > In general, mixing Hartree-Fock with a semilocal functional has > an effect on the volume. See Table III in >

Re: [Wien] GGA-PBE and YS-PBE0

Hi, In general, mixing Hartree-Fock with a semilocal functional has an effect on the volume. See Table III in http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118 Should you neglect this effect or not, depends on its importance for the conclusions of your paper. F. Tran On Thursday

[Wien] GGA-PBE and YS-PBE0

Dear Wien2k community, I would like to know if it is reasonable to use YS-PBE0 (HSE) hybrid functional in a structure optimized with GGA-PBE. In other words, I would like to know if the expected effect of the hybrid functional on the Energy x Volume curve given by the correspondent semilocal

[Wien] constrain some atoms to minimize the forces

Dear usersI want to minimize the forces for Pt111 surface. I want to restrict the structure by minimizing the forces for first two layers and keeping the other layers bulk-like. Please some one can help me how to change case.inM file. Should I make some numbers equal to zero?Looking forward

[Wien] BoltzTraP

Dear Georg Madsen, I am using WIEN2k and BoltzTraP code to calculate the transport properties of the oxide compound. Is there any option to apply magnetic field in the BoltzTraP calculation. I want to study the effect of magnetic field on conductivity and resistivity. --