[QE-users] Problem in using meta-GGA function in QE6.4.1
Dear User and Developers, I am unable to converge my SCF calculations in Quantum Espresso 6.4.1 using meta-GGA SCAN function. However, the same input file successfully converges in Quantum Espresso 6.3. In Quantum Espresso 6.4.1, by using meta-GGA SCAN function, SCF calculation give the following error: c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged I am using Quantum Espresso 6.3 and Quantum Espresso 6.4.1 on the same machine compiled using similar make.inc file. My computer has AMD Ryzen processor and I am not using Intel compiler and libraries. I have attached a sample input file and output files from Quantum Espresso 6.3 and Quantum Espresso 6.4.1 https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0 Thanks, Shoaib Muhammad (Ph.D) Department of Energy Science Sungkyunkwan University South Korea. espresso(6.3).log.scf Description: Binary data espresso(6.4.1).log.scf Description: Binary data espresso.in Description: Binary data ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] How to reduce a memory for pwcond routine
Hello Dear colleagues.I use pwcond.x routine to study a conductivity for silicon.How can I reduce a memory for this routine? -- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computational Centre of the Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttps://www.linkedin.com/in/andrey-chibisov-98625355/ ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Rotated Lattice defined by CELL_PARAMETERS
Dear all, Purely out of curiosity, I used a rotated simple cubic lattice with one atom at the origin to check the symmetry recognition of pw.x. I've read the trouble shooting section 5.0.0.19: if we rotate C60 molecule in its crystalline form, the symmetry elements of the molecule won't align with these of the underlying lattice, and then these symmetries will be discarded. This is reasonable. But the user guide is a bit ambiguous about the case when the underlying lattices is rotated relative to the Cartesian system. I tested a little bit. The lattice vectors are specified through CELL_PARAMETERS: 4 0 -3 0 5 0 3 0 4 This is a cubic lattice tilted a little bit around the v_2 vector (second lattice vector). It turns out only C4_h symmetries with 4-fold axis along v_2 vector are recognized. I attach my input and output for your reference. So my question is, does pw.x assume that the first principal axis (the symmetry axis of highest order of rotation) of the user-provided CELL_PARAMETERS always align with the z-axis of a global Cartesian coordinate system? An equivalent question is, does the c-vector of the conventional unit cell of the lattice defined by CELL_PARAMETERS always align with z-axis of the Cartesian coordinate system? Thanks for your patience in reading through this post! Best, Yunzhe Wang (Phil) Mueller Research Group Johns Hopkins University input Description: input stdout Description: stdout ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
