Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

In 6.2 compiled with -DSPIN_BALANCED rvv10 seems to work fine with DFT+U but DF2 with spin_balanced gives stresses that do not converge. The error is not large but finite: df2 dft+u total stress (Ry/bohr**3) (kbar) P= 24.12 total stress (Ry/bohr**3)

Re: [Pw_forum] Fwd: Error in final scf calculation using vc-relax

Dear Paolo, thank you very much for your fast reply. Your patch works fine! Best regards, Malte Am 30.10.2017 um 17:38 schrieb Paolo Giannozzi: On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs > wrote: [...] in

[Pw_forum] solve_linter: root not converged in Phonon Calculation

Dear QE users, I am a beginner in QE and am performing some calculation on phonons of YVO3 in order to get the phonon dos I ran SCF first and then did PH.x at a grid of 3*3*2 with 8 irreducible q-vectors. However in ph.x output file of this specific q-point(0.0, 0.315030085373153,

Re: [Pw_forum] Relax - Killed

Dear Nkosinathi Malaza (please sign always your posts with name and scientific affiliation) It is very likely that your calculation crashed because you ran out of RAM. I can't say more without seeing your input file. In recent QE versions there is a rough estimate of the memory

Re: [Pw_forum] How to calculate Mean Square Displacement (MSD)

Dear Nam, My understanding is that the trajectory as printed in VASP’s XDATCAR is folded or wrapped. As you can see in msd.f90,: write(6,*) 'Name of unwrapped xyz file’ So the input file should be unwrapped. In other words, you have to first unwrap the coordinates in XDATCAR. Then you can use

[Pw_forum] Phonon frequencies could not converge of ENCUT by version 5.2.

Dear all users, I encountered one problem when doing consistency test of parameters of phonon frequencies at Gamma point, shown as in the Table below, in which are the lowest phonon frequencies of Gamma point after applying ASR. >From the table, we can see that for smearing (S (Ry)), the

[Pw_forum] Phonon calulcation with nonlocal vdW correction by version 6.2. 'Error in routine openfilq (1): file **.wfc not found'

Dear Quantum Espresso users, Recently I used the latest version of quantum espresso (6.2) to calculate the phonon dispersion with nonlocal vdW correction by setting the tag input_dft='vdW-DF'. And I used the splitting mode for the calculation. However, the calculation of 'start_q=1, last_q=1' in

[Pw_forum] Phonon calulcation with nonlocal vdW correction by version 6.2. 'Error in routine openfilq (1): file **.wfc not found'

Dear Quantum Espresso users, Recently I used the latest version of quantum espresso (6.2) to calculate the phonon dispersion with nonlocal vdW correction by setting the tag input_dft='vdW-DF'. And I used the splitting mode for the calculation. However, the calculation of 'start_q=1, last_q=1' in