[QE-users] [SPAM] GPU and CPU jobs
Dear Developers, How to run one GPU and another CPU job (QE7.3 version) in one node? It seems that it sometimes cannot work in one node synchronously. Thanks so much. Roc HTU ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] [SPAM] alpha2f.x problem
Dear Developers, It seems that there is a bug for the alpha2f.x command when I did a test of the latest version QE7.3, i.e., the example of qe-7.3\PHonon\examples\tetra_example. It seems to sleep after printing the following information, Calculation of alpha2F Number of Frequencies : 500 Frequency Step [Ry] : 5.770022530285302E-006 [opt_tetra] Optimized tetrahedron method is used. So, what is the matter? How to solve this problem? Thanks very much. Best, Roc HTU ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] [SPAM] phonon mode irreducible representations
Dear Developers, How to get the phonon mode irreducible representations in the phonon calculations (such as by QE 7.1 or 7.2)? Such as the Fig.3 of the paper [J. Appl. Phys. 115, 193907 (2014)]. Thanks. Roc HTU ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1
Dear Developers, Recently I did a test abou the ph calulcation with vdw_corr='grimme-d2' for ph calculation in QE7.1 version. It prints the error in the ph calculation, as follows, Parameters for Dispersion (Grimme-D2) Correction: - atom VdW radius C_6 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource ph.x 010D293A for__signal_handl Unknown Unknown libpthread-2.17.s 149F4F86D630 Unknown Unknown Unknown ph.x 00B8FBE9 Unknown Unknown Unknown ph.x 008664F1 Unknown Unknown Unknown ph.x 00774BFD Unknown Unknown Unknown ph.x 004BD7FF Unknown Unknown Unknown ph.x 0041A7C2 Unknown Unknown Unknown ph.x 00414F0E Unknown Unknown Unknown ph.x 00414E62 Unknown Unknown Unknown libc-2.17.so 149F4ED77555 __libc_start_main Unknown Unknown ph.x 00414D69 Unknown Unknown Unknown In addition, it works fine if this parameter vdw_corr='grimme-d2' is not set. Thanks Roc HTU ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
[QE-users] electron lifetimes plus electron band in k-space
Dear All， How to obtain the electron lifetimes in the K-space, to plot a picture with electron band structures (along some high symmetry points) plus the corresponging electron lifetimes by QE. Thanks. Best regard, Roc. ___ 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
[QE-users] [SPAM] phonon band projection on atom
Dear Sir, How to obtain the phonon band projected on each atom by QE 6.6 ? Thanks. Best regards, Roc ___ 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
[QE-users] [SPAM] DFT-D plus vdW functional
Dear Developers, For a WS2 bulk, is it possible and reasonable to calculate its electronic structure using the DFT-D(n) correction and vdW-df functional simultaneously? For example, could we use the following two parameters at the same time? I found it can give a good result with experiment results (such as band gap) using them simultaneously. input_dft='vdw-df', vdw_corr='grimme-d3', Thanks. Best regards, Roc ___ 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
[QE-users] [SPAM] uniaxial pressure
Dear Sir, How to apply a uniaxial pressure such as in c direction, for the cell-relax of a bulk structure ? Thank you. Best regards, Roc ___ 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
[QE-users] [SPAM] uniaxial pressure
Dear Sir, How to apply a uniaxial pressure such as in c direction? The press refers to the hydrostatic pressure, right? Thank you. Best regards, Roc 526587...@qq.com ___ 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
[QE-users] HP with tetrahedra is not supported
Dear Sir,When calculating the U value, it prints the error "HP with tetrahedra is not supported". So, the QE 6.6 does not support the "occupations= 'tetrahedra_opt',", right?Thanks.Best,RocHTU 526587466 526587...@qq.com 签名由 网易邮箱大师 定制 ___ 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
[QE-users] Electron-phonon with Hubbard U is not supported
Dear Sir,When performing the electron-phonon coupling calculations by the GGA+U methods, it prints the error "Electron-phonon with Hubbard U is not supported". So, the QE6.6 does not support the DFT+U calculations for the electron-phonon coupling calculations, right?Thanks.Best regards,RocHTU ___ 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
[QE-users] bug of point group of MoS2 monolayer in QE6.6version?
Dear All,For the MoS2 monolayer, whose symmetry should be D_3h (P-6m2) #187 space group. However, the QE (6.6 version) prints D_3h (-62m), is it (P-62m) #189 space group? Is it a bug for the symmetry of QE 6.6 version?Thanks.YPHTU ___ 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
