Dear QE-Community, I am trying to calculate the Hubbard U parameter for Nickel in LiNiO2 using hp.x in qe-7.1 (compiled using intel compilers). Unfortunately the calculations keep crashing, even when using input files adapted from an older forum post, in which someone managed to do the hp.x calculation for LiNiO2 using qe-6.5... ( https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html ). So far I have tried using different k-point meshes in the scf run, as well as using a PBE-relaxed geometry and smearing, however using very soft Pseudopotentials, the calculation keeps crashing for q-point 4, as hp.x seems to start with a somewhat faulty response function and fails at converging this giving output such as: atom # 1 q point # 4 iter # 2 kpoint 146 sternheimer_kernel: root not converged, thresh < 2.256E+06 chi: 1 ************** residue: ************** Average number of iter. to solve lin. system: 33.5 Using very soft PPs (for example excluding semicore states for Ni) from pslib, hp.x also gives the "S matrix not positive semidefinite error", which doesn`t happen for harder PPs, as to be expected. However the sternheimer_kernel: root not converged error unfortunately persists. :/ Do you know, what might be the issue here? Any help would be greatly appreciated. Pls find a example input file using harder pps below, as well as the input/outputfiles in this OneDrive Folder: https://1drv.ms/u/s!An1DvoEOkGMHhCisvOFIG4uQRE2O?e=cASPwY
Best wishes, Börries von Seggern Helmholtz Institute for Materials and Energy Berlin The SCF-input file (restarted from a less tightly converged SCF run with smearing): &control calculation = 'scf' restart_mode = 'from_scratch', prefix = 'lno' pseudo_dir = 'pseudo' outdir = 'tmp' verbosity = 'normal' tstress=.true. / &system ibrav = 5, celldm(1) = 9.5631, celldm(4) = 0.83635, nat = 4, ntyp = 3, ecutwfc = 110.0, ecutrho = 660.0, nspin = 2, occupations ='fixed', tot_magnetization = 1.00, nbnd = 17 / &electrons conv_thr = 1.d-15 mixing_beta = 0.2 electron_maxstep=250 startingpot='file' startingwfc='file' / ATOMIC_SPECIES Ni 58.6934 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF Li 6.941 Li.pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Ni 0.0000000000 0.0000000000 0.0000000000 O 0.2582132811 0.2582132811 0.2582132811 O 0.7417867189 0.7417867189 0.7417867189 Li 0.5000000000 0.5000000000 0.5000000000 K_POINTS {automatic} 12 12 12 0 0 0 HUBBARD {ortho-atomic} U Ni-3d 0.0001 And the corresponding hp.x input file: &inputhp prefix = 'lno', outdir = 'tmp', nq1 = 2, nq2 = 2, nq3 = 2, alpha_mix=0.1 !default 0.3, try 0.1 when in trouble slightly iverbosity = 2 / _______________________________________________ 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