Re: [Pw_forum] Lattice constant from hgh pp

One quick question. Did you already optimize the structure using relax or vc-relax? Regards Saif Department of physics, UFJF, Brazil On Wed, Nov 22, 2017 at 10:58 AM, Dhara Raval wrote: > Dear all, > > my name is Dhara i'm M.Phil student from gujarat

[Pw_forum] QM/MM

Dear QE-Community, I'm trying to perform QM/MM calculations using the interface to lammps, and noticed that v6.2 with the separation of various modules to the LAXLib broke the interface. The problem i've encountered is that mp_diag no longor honors the world_comm that is used in all(?) other

[Pw_forum] Lattice constant from hgh pp

Dear all, my name is Dhara i'm M.Phil student from gujarat university ,India and working with qe-6.1. I already optimized ecut and K-point for my system ErCu. The lattice constant that i get 4.595 a.u. which is very low compare to experimental value 6.481760 a.u. why that happaning

[Pw_forum] Is ndiag effective in scf process?

Dear developers,    I tried to use -ndiag options in scf process. Because I read tutorials which says "most CPU time spent in linear-algebra operations, implemented in BLAS and LAPACK libraries, and in FFT". And what linear algebra parallelization does is to "Distribute and

Re: [Pw_forum] YSZ unit cell

> I want to study YSZ ( Yittirum stabilayzed Zirkunium) unit cell but I have no > idea about atomic positions! I’ll appreciate it if someone help me to find it. As a starting point you may have a look at this work: Ab initio study of structural and electronic properties of yttria-stabilized

[Pw_forum] Calculation of ground state energy

Respected Experts, In the article PRB 71, 205214 (2005) authored by Nicolas Mounet and Nicola Marzari, in equation 7, it is mentioned that, Helmholtz free energy F(a, T)=E(a) + Fvib(T) where, 'a' is geometrical degrees of freedom, 'T' is temperature, 'Fvib' is vibrational free energy, and

Re: [Pw_forum] How to constrain the magnetization along z-axis

Hello Jinsen, I am working on this problem (in a different system) and, while I have not been successful getting these to converge yet, I think that you need to modify your system in the following way: - remove the angle2(2) constraint - change the constrained_magnetization to ''atomic