Re: [QE-users] Oxygen PAW Pseudopotentials have 3d core electrons.

Which pseudopotential are you referring to? In any case: no, it does not contain "core" 3d states, for sure. Paolo On Thu, May 30, 2019 at 3:54 PM Amreen Bano wrote: > Dear all, > > I am working Oxygen based clusters. After performing the Pdos calculation > i found that O-3d states are also

[QE-users] Core wavefunction

Dear QE experts, I have tried to generate an Ga Pseudopotentials for theoretical spectroscopy by ld1.x. Firstly, I need to have all electron (AE) wave functions including 1s 2s 2p 3s 3p core states and valence states. I'm having some troubles since the output file (ld1.wfc) only gives 2s 2p 3s

Re: [QE-users] higher total energy in the last stage of vc-relax

Hi Mehrdad, Just a few more thoughts: 1) Which reference state are you using for Fe? Jiang et al. use ferromagnetic BCC Fe in Acta Materialia 56, 3236–3244 (2008). This paper uses constant volume rather than constant (zero) pressure calculations. I would definitely do spin polarized

Re: [QE-users] Output files for ph.x

On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J wrote: > Has anyone had this experience where one of the dynamical matrices > produced by ph.x was an empty file? > yes, when the code crashes. Have a look at the output. Paolo I tried adding trans=.true. to the ph.in file but this is the

Re: [QE-users] Output files for ph.x

Has anyone had this experience where one of the dynamical matrices produced by ph.x was an empty file? I tried adding trans=.true. to the ph.in file but this is the default and should of been already included. I executed the ph.x command but I am afraid I will have the same results and the

Re: [QE-users] parallelization of pw.x

Dear Pietro, dear Giuseppe, Thanks, indeed my comment on speedup was hasty and didn’t make sense. Thanks for the suggestions regarding increasing number of mpi processes and not using nt. Best, Michal On Thu, 30 May 2019 at 16:18, Pietro Delugas wrote: > Dear Michal > > 3.7x with respect to

Re: [QE-users] parallelization of pw.x

Dear Michal 3.7x with respect to what ? your cut and paste refers to the wall time and the total cpu time per mpi task, they differ because you are using thread parallelism. if you don't have memory issues I would try to increase the number of mpi processes decreasing the number of thread

Re: [QE-users] parallelization of pw.x

Dear Michal Speed-up wrt what? PWSCF: 1d 4h27m CPU 7h43m WALL AFAIK, the sensible quantity is WALL... HTH Giuseppe Quoting Michal Krompiec : Hello, I am trying to run a calculation on a 2D slab with a bit of adsorbate (119 atoms in total), and I would like to

[QE-users] Oxygen PAW Pseudopotentials have 3d core electrons.

Dear all, I am working Oxygen based clusters. After performing the Pdos calculation i found that O-3d states are also present. Why this is so? Is this an error in the PP file or something else. Kindly suggest me the if there is any problem with this PP. Thanks in advance. Amreen.

Re: [QE-users] higher total energy in the last stage of vc-relax

Thanks for your attention to my question Actually, i defined a supercell (2*2*2), used USPP-PBE.I adjusted the cutoff according to what was proposed for it (~70) and for ecut_rho (~400). for scf convergence, i set conv=1e-6, ant at here, i set mixing beta~0.04 (it helped to reach to convergence