[QE-users] Which celldm(i) to choose for DOS

by ~ 0.9 bohr. Now, my question is whether I should proceed to calculate DOS with the value of the lattice parameter(s) corresponding to zero pressure obtained from relaxation or with the same obtained from the series of single scfs? Regards. -- Sudip Kumar Mondal DST INSPIRE Fellow

[QE-users] Identifying LO & TO modes of phonon vibration

? P.S.- I am using QE-5.4.0.. The unit cell contains 24 atom and a few of the optical modes are degenerate. Happy computing. -- Sudip Kumar Mondal DST-INSPIRE Research Fellow High Pressure Temperature Laboratory Dept. Of Physics/Geological Sciences Jadavpur University

[QE-users] Inconsistency in pressure and energy in optimizing degauss

f P and total energy? QE version - 5.4.0 Thank you. -- Sudip Kumar Mondal DST-INSPIRE Junior Research Fellow High Pressure Temperature Laboratory Dept. Of Physics/Geological Sciences Jadavpur University ___ users mailing list users@lists.quantum-espre

[QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

system but the variations are themselves small , as compared to what I have obtained. Any suggestions on why the cutoff is so high are earnestly sought. QE version : 5.4.0. Thank you in anticipation. -- Sudip Kumar Mondal DST-INSPIRE Junior Research Fellow High Pressure Temperature Laboratory Dept. Of

[QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

gher ? By the way the system I am dealing with is a less explored one. no electronic properties so no band gap etc are reported. I chose to go with 1st order methfessel-paxton smearing for not knowing whether it is an insulator or semiconductor . Thank you in advance. -- Sudip Kumar Mondal

Re: [QE-users] users Digest, Vol 133, Issue 18

Dear Malte, My test system is a U bearing compound. Since I intended to carry on a phonon calculation I used a very small force convergence threshold (forc_conv_thr) of 1.0D-7 and an even smaller convergence for total energy (etot_conv_thr) of 1.0D-9 for ionic minimization. Cons

[Pw_forum] PARTICULAR SITE OCCUPIED FRACTIONALLY BY DIFFERENT ELEMENTS

the occupancy in the pwscf input file. So , my question is : How to include this occupancy in the ATOMIC_POSITION card or anywhere in the input file? CIF is attached herewith. Thank you in anticipation. Regards -- Sudip Kumar Mondal Junior Research Fellow Dept. Of Geological Sciences Jada