Re: [QE-users] Enthalpy report in vc-relax runs

Hi, The final enthalpy is not computed with the same wavefunction as the final energy. This is because the number of wave-function is chosen by the original cutoff according to the original volume, and kept fixed during the whole relax. However, since you are changing the volume, the

Re: [QE-users] Error on k dividi et impera

, as the parallelization is still good with this setup, however it is a strange behaviour Lorenzo On 18/12/19 11:46, Paolo Giannozzi wrote Very strange. Can you please provide the input data? Paolo On Wed, Dec 18, 2019 at 8:04 AM Lorenzo Monacelli <mailto:lorenzo.monace...@roma1.infn.it>&

Re: [QE-users] TB-mBJ

Yes, but you have to compile espresso linking manually the libxc library Then just specify "tb09" in the input_dft parameter inside the namelist of the input file (in a Plane Wave calculation) Bests, Lorenzo On 07/05/20 14:26, Sohail Ahmad wrote: Dear QE users, I wish to know if TB-mBJ

Re: [QE-users] qe 6.5 seemingly cannot use libxc 5.0.0

Hi, This is actually an issue of libxc 5.0, they wrongly removed the fortran 03 binding instead of the fortran 90. This issue will be solved likely in the next libxc version. It has already been fixed in the gitlab repository https://gitlab.com/libxc/libxc/-/merge_requests/305 On 27/05/20

Re: [QE-users] Run time error

For example in line 19:  -7.61366009-13.18724611    3.04861427  5.28035480 -7.61366009-13.18724611 The space between the real and imaginary part of the last complex number is so small that they merge together (and FORTRAN complains). Maybe simply adding a white space there (and in all the

Re: [QE-users] Acuostic Sum Rule:-Regarding

Hi, I believe that to claim if a structure is stable or not it is unsafe to rely on the Fourier interpolation (q2r and PlotPhon code), specially when they depend so much on the application of the sum rule. Instead, you should run a calculation on the specific q point that is unstable. This

Re: [QE-users] Which pressure should I report on my work???

If I interpret correctly the question, you are seeing a P = 6.57 kbar and not 7 as in the pw.x input press keyword because, when qe relax the unit cell, it constrains the basis defined with ecutwfc and ecutrho. This basis, as it is formed by plane waves with periodic boundaries, depends on the

[QE-users] QE GPU + metaGGA

, Lorenzo Monacelli ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Phonons on a flat potential energy surface

Dear Antonine Jay, By looking at your frequencies, they seem not well converged. Consider that in a perfectly converged calculation the ASR should be respected and its application should affect only transnational modes. However, all the phonon frequencies change considerably there. Consider

[QE-users] Compiling without internet

Dear QE Users and developers, I have an issue installing the last version (7.0) of QE in a cluster. The cluster I have access to (IRENE in France) does not allow users to fetch content from internet. However, during espresso compilation, it tries to download external libraries and it crashes.

Re: [QE-users] Compiling without internet

s/Support/Build-without-internet> Paolo On Fri, Jan 14, 2022 at 12:05 PM Lorenzo Monacelli <mailto:lorenzo.monace...@roma1.infn.it>> wrote: Dear QE Users and developers, I have an issue installing the last version (7.0) of QE in a cluster. The cluster I have access to (