[Pw_forum] Some confusions with the crystal lattice vectors

Hello Dears, I have some confusions about how quantum espresso manage the cells vectors. Recently I used cif2qe to get positions of atoms from cif file. In the output I read that: ! Found by cif2qe: lattice = cubicSpace group = Fd-3m ibrav = 2 My structure is fcc the above is correct. But

Re: [Pw_forum] DFT+U calculations

Dear Muhammad , This is really tricky. Using DFT+U for 0K energies followed by DFT for phonons is a bit inconsistent. I would rather be consistent and understand the limitations of the theory rather than trying to mix inconsistent parts together. You could ignore the vibrational contribution

[Pw_forum] COMPILING GPU PLUGIN-QE IN CUDA 6.5 [GPU-QE]

Dear PWSCF users and developers We have tried to compiling GPU QE-plugin 5.1 in CUDA 6.5 and this fails . Are these compatibles? Yenner Student of PhD Central University of Venezuela Science Faculty, Department of Chemistry ___ Pw_forum mailing

Re: [Pw_forum] DFT+U calculations

Dear Muhammad Adnan, Firstly, I would like to point out contribution of vibrational modes to free energy would not be significant compared to the uncertainties coming for other parts of calculation. Because you don't have a light element, like H, in your system. Secondly, It may be quite tricky

Re: [Pw_forum] DFT+U calculations

Dear Mostafa Thanks for pointing out my mistake in the title of the email. Actually, I need to compute DeltaG, DeltaH and DeltaST for the reaction, TiO2 --> TiO2-1 + 1/2O2. for this, i need vibrational frequencies of TiO2 and TiO2-1. If relax the surfaces with DFT+U and then use simply DFT

[Pw_forum] Ga norm-conserving PP with ld1.x

Hi All, I am trying to generate non-relativistic NC PP using ld1 for Ga. Its my guess that the PP will be equivalent to Ga.pbe-hgh.UPF which is on QE database of PPs. When I tested Ga.pbe-hgh.UPF

Re: [Pw_forum] Problem to restart calculus in PWscf

Dear Yenner, in order to restart a calculation has to end smoothly in the previous run and write the restart files. The prefix.wfc1 file that you see is probably created only at the moment of the restart and is, of course, empty You can find the solution to your problem here

[Pw_forum] Problem to restart calculus in PWscf

Dear PWSCF users and developers Now I carry out simulation of polar surfaces of iron oxides, but when I try to restart a calculus, this fails and reports the message "error while reading from file ./wfcdir/prefix.wfc1". When I search for this file in the directory ./wfcdir this is present

Re: [Pw_forum] DFT+U calculatoopns

Hi Adnan, The effect of DFT+U on the phonon dispersion of materials with soft-modes such as TiO2 is large. Not only quantitatively but also qualitatively. See for example: http://www.sciencedirect.com/science/article/pii/S1567173910004682 and figure 8 in:

[Pw_forum] DFT+U calculatoopns

Hello Every one I am a beginner of DFT calculations. I need to calculate the vibrational frequencies of TiO2. >From Q-E website, I have come to know that Q-E offers DFT+U calculation for ionic relaxation but not for vibrational frequency (phonons). can any one explain what will be difference in

Re: [Pw_forum] Computer cluster Parallel run:-Reg

Dear Mohammed, The command i have used for parallel run is correct. the command i have used is mpiexec -f /home/mpiuser/hosts -n 10 /home/mpiuser/espresso-5.0.2/bin/pw.x -ni 10 -nk 10 anatase.scf.out. So (i hope) it is nothing to do with command. Respected Sir