Hi dear QE users, I am trying to capture the band structure of PbSe - a semiconductor with a small gap. The literature says that this is a tricky case requiring a hybrid functional treatment (Hummer et al PhysRevB 75, 195211 (2007)). I did such a calculation with QE-7.3.1 compiled locally on a 6-core machine. The calculation ends without problems.
I decided to try to use a bigger HPC cluster with QE-7.2.2 and as a test I ran the very same calculation which now fails with the infamous "charge error" message. This happens with the same number of MPI threads and also with more threads. There are not so many pseudos recommended for HSE so I use SG15 variants in both cases. I just perform the SCF run of pw.x because the K points include the L point where the gap is. I don't need the high-res non SCF calculation (yet) which is anyway not possible with HSE. the input file : ======================================================================= &CONTROL outdir = 'scratch/' prefix = 'PbSe' pseudo_dir = '/home/tjoli/handson_pwscf/sg15pseudos/' calculation='scf' nstep = 200 wf_collect = .true. verbosity='high' / &SYSTEM celldm(1) = 11.6 ecutwfc = 48.0 ecutrho = 300.0 nbnd = 24 ibrav = 2 lspinorb = .true. nat = 2 noncolin = .true. ntyp = 2 input_dft='hse' nqx1 = 3 nqx2 = 3 nqx3 = 3 / &ELECTRONS conv_thr = 1e-8 diagonalization = "cg" mixing_beta = 0.5 mixing_mode = 'plain' startingwfc = 'atomic-random' / ATOMIC_SPECIES Pb 207.2 Pb_ONCV_PBE_FR-1.0.upf Se 78.96 Se_ONCV_PBE_FR-1.1.upf ATOMIC_POSITIONS alat Pb 0.000000000000 0.000000000000 0.000000000000 Se 0.500000000000 0.000000000000 0.000000000000 K_POINTS automatic 6 6 6 0 0 0 ==================================================================== the error message: ethr = 1.00E-02, avg # of iterations = 10.9 negative rho (up, down): 1.120E+00 0.000E+00 total cpu time spent up to now is 2.4 secs WARNING: integrated charge= 10.23051228, expected= 20.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ====================================================================== the same calculation on my local QE-7.3.1 gives : starting charge 19.8764, renormalised to 20.0000 which is what is expected from the electron numbers in the pseudos. hints appreciated ! Th Jolicoeur senior researcher CNRS ================================================================== Thierry Jolicoeur Institut de Physique Theorique-DRF room 16 blg 774 Orme des Merisiers 91190 Gif sur Yvette tel +33 169087512 P44W+V7 Saint-Aubin ICBM: 48.708004N, 2.145753E "It is unworthy of excellent men to lose hours like slaves in the labour of calculation which could safely be relegated to anyone else if machines were used." Gottfried Wilhelm Leibniz ==================================================================
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