[QE-users] Lowdin charge not equal to the total number of electrons

[Fernando Soto]

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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