I want to calculate the Lowdin charges in my system (see input info. below) using espresso-5.4.0. The total number of electrons in my system is 166 |e| but according to the Lowdin charges the number of electrons in my system is close to 162 |e|. That is, I am missing approximately 4 electrons. So, why is the sum of partial Lowdin charges not equal to the total charge?
I am aware that the missing charge may be delocalized (see link below). But since my spilling parameter is 0.0244 I was expecting the Lowdin charge to be close to 166 |e|, not missing 4 |e|. https://www.quantum-espresso.org/resources/faq/self-consistency#6.6 Any help with this issue is much appreciated. Thanks, Fernando A. Soto Postdoctoral Research Associate Texas A&M University Pseudopotentials: Li.pbe-s-kjpaw_psl.0.2.1.UPF F.pbe-n-kjpaw_psl.0.1.UPF N.pbe-n-kjpaw_psl.0.1.UPF O.pbe-n-kjpaw_psl.0.1.UPF S.pbe-n-kjpaw_psl.0.1.UPF &CONTROL calculation = 'scf', disk_io='low' pseudo_dir = 'xxx', outdir = 'xxx', tefield = .true., dipfield = .true., / &SYSTEM ibrav=0, nat=46, ntyp=5, ecutwfc = 80, ecutrho = 800, occupations = 'smearing', smearing = 'gaussian', degauss = 0.014, nosym = .true., edir = 3, eamp = 0.001, emaxpos = 0.90, eopreg = 0.05, / &ELECTRONS conv_thr = 7.35E-05, mixing_beta = 0.3D0, / &CELL / ATOMIC_SPECIES Li 6.941d0 Li.pbe-s-kjpaw_psl.0.2.1.UPF F 18.998d0 F.pbe-n-kjpaw_psl.0.1.UPF O 8.0d0 O.pbe-n-kjpaw_psl.0.1.UPF S 30.973d0 S.pbe-n-kjpaw_psl.0.1.UPF N 14.0067d0 N.pbe-n-kjpaw_psl.0.1.UPF CELL_PARAMETERS angstrom 10.5276002884 0.0000000000 0.0000000000 0.0000000000 10.5276002884 0.0000000000 0.0000000000 0.0000000000 32.0183982849 ATOMIC_POSITIONS angstrom Li 5.265484338 4.719733776 22.007205940 0 0 0 Li 5.264957870 8.188788801 21.994077740 0 0 0 Li 1.772531993 1.202041387 21.983833210 0 0 0 Li 8.757805267 1.201620260 21.981911400 0 0 0 Li 8.741592708 4.694046373 21.975506660 0 0 0 Li 1.788955076 4.694362316 21.974546710 0 0 0 Li 8.755489187 8.227424854 21.972945530 0 0 0 Li 1.775479802 8.227319435 21.972306200 0 0 0 Li 5.264432031 1.212674270 21.968143880 0 0 0 Li 7.015908623 6.457525041 20.272768900 0 0 0 Li 3.515060366 6.457103365 20.272129570 0 0 0 Li 6.998117289 2.968783337 20.245873180 0 0 0 Li 3.532009917 2.969098966 20.245233850 0 0 0 Li 3.525588145 9.962899725 20.240750910 0 0 0 Li 7.003696337 9.962689515 20.240750910 0 0 0 Li 0.002000244 2.927304423 20.236267980 0 0 0 Li 0.000842208 6.459209234 20.234666790 0 0 0 Li 0.002631900 10.005746890 20.228263960 0 0 0 Li 8.560136239 4.727283938 18.193254470 Li 2.409090639 5.247078089 18.135019876 Li 9.338356878 1.232441496 18.315151690 Li 9.301720965 8.404424023 18.064318334 Li 1.900450217 1.462959364 18.278036192 Li 1.569486464 8.247262181 18.418232045 Li 5.126232747 8.513706494 18.113903613 Li 5.540135528 1.547095495 18.020268176 Li 5.422547465 4.705484378 18.608713439 Li 0.132063306 10.636744925 16.055070194 Li 0.136769188 3.411757549 16.928096549 Li 6.773427219 6.433991188 16.656220542 Li 3.496746817 6.764292996 15.782209259 Li 10.548369731 6.741043353 16.078376653 Li 3.368232699 9.954133073 16.503248574 Li 7.273469732 9.978166702 15.942689502 Li 7.936998222 2.460042680 16.467257451 Li 3.168125695 2.695451737 16.284299947 Li 5.492631088 3.473792016 15.756491939 F 7.067605427 2.777657263 11.877296164 F 4.032991602 6.088199959 14.258992850 O 3.936147062 3.181492237 14.493789613 O 6.634146778 3.412806352 14.312769529 O 7.499204696 5.058340086 12.671275898 O 2.588481881 4.134972702 12.524475689 S 6.580790466 3.980834432 12.891680874 S 3.823265586 4.235478859 13.273917402 N 5.156903210 4.088811602 12.210249283 K_POINTS (gamma) &projwfc prefix = 'pwscf' outdir = 'xxx' ngauss = 0, degauss = 0.01, DeltaE = 0.01, /
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