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<p><tt>0.0244 * 166 = </tt>4.0504 ... i guess this is what it is.</p>
<p>stefano<br>
</p>
<br>
<div class="moz-cite-prefix">On 15/08/2018 22:56, Fernando Soto
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALF0Xq527TbsKYVvoZD0BQ_=kKWZ=CxgYaBCXvsb87d5_1wJCw@mail.gmail.com">
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<div>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?</div>
<div><br>
</div>
<div>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|. </div>
<div><a
href="https://www.quantum-espresso.org/resources/faq/self-consistency#6.6"
moz-do-not-send="true">https://www.quantum-espresso.org/resources/faq/self-consistency#6.6</a><br>
</div>
<div><br>
</div>
<div>Any help with this issue is much appreciated.</div>
<div>Thanks, </div>
<div>Fernando A. Soto</div>
<div>Postdoctoral Research Associate</div>
<div>Texas A&M University</div>
<div><br>
</div>
<div>Pseudopotentials:</div>
<div>Li.pbe-s-kjpaw_psl.0.2.1.UPF<br>
</div>
<div>F.pbe-n-kjpaw_psl.0.1.UPF<br>
</div>
<div>N.pbe-n-kjpaw_psl.0.1.UPF<br>
</div>
<div>O.pbe-n-kjpaw_psl.0.1.UPF<br>
</div>
<div>S.pbe-n-kjpaw_psl.0.1.UPF<br>
</div>
<div><br>
</div>
<div>
<div>&CONTROL</div>
<div> calculation = 'scf',</div>
<div> disk_io='low'</div>
<div> pseudo_dir = 'xxx',</div>
<div> outdir = 'xxx',</div>
<div> tefield = .true.,</div>
<div> dipfield = .true.,</div>
<div>/ </div>
<div>&SYSTEM</div>
<div> ibrav=0,</div>
<div> nat=46, ntyp=5,</div>
<div> ecutwfc = 80,</div>
<div> ecutrho = 800,</div>
<div> occupations = 'smearing', </div>
<div> smearing = 'gaussian',</div>
<div> degauss = 0.014,</div>
<div> nosym = .true.,</div>
<div> edir = 3, </div>
<div> eamp = 0.001,</div>
<div> emaxpos = 0.90,</div>
<div> eopreg = 0.05,</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> conv_thr = 7.35E-05,</div>
<div> mixing_beta = 0.3D0,</div>
<div>/</div>
<div>&CELL</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> Li 6.941d0 Li.pbe-s-kjpaw_psl.0.2.1.UPF</div>
<div> F 18.998d0 F.pbe-n-kjpaw_psl.0.1.UPF</div>
<div> O 8.0d0 O.pbe-n-kjpaw_psl.0.1.UPF</div>
<div> S 30.973d0 S.pbe-n-kjpaw_psl.0.1.UPF</div>
<div> N 14.0067d0 N.pbe-n-kjpaw_psl.0.1.UPF</div>
<div><br>
</div>
<div>CELL_PARAMETERS angstrom</div>
<div>10.5276002884 0.0000000000 0.0000000000</div>
<div>0.0000000000 10.5276002884 0.0000000000</div>
<div>0.0000000000 0.0000000000 32.0183982849</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>Li 5.265484338 4.719733776 22.007205940 0
0 0</div>
<div>Li 5.264957870 8.188788801 21.994077740 0
0 0</div>
<div>Li 1.772531993 1.202041387 21.983833210 0
0 0</div>
<div>Li 8.757805267 1.201620260 21.981911400 0
0 0</div>
<div>Li 8.741592708 4.694046373 21.975506660 0
0 0</div>
<div>Li 1.788955076 4.694362316 21.974546710 0
0 0</div>
<div>Li 8.755489187 8.227424854 21.972945530 0
0 0</div>
<div>Li 1.775479802 8.227319435 21.972306200 0
0 0</div>
<div>Li 5.264432031 1.212674270 21.968143880 0
0 0</div>
<div>Li 7.015908623 6.457525041 20.272768900 0
0 0</div>
<div>Li 3.515060366 6.457103365 20.272129570 0
0 0</div>
<div>Li 6.998117289 2.968783337 20.245873180 0
0 0</div>
<div>Li 3.532009917 2.969098966 20.245233850 0
0 0</div>
<div>Li 3.525588145 9.962899725 20.240750910 0
0 0</div>
<div>Li 7.003696337 9.962689515 20.240750910 0
0 0</div>
<div>Li 0.002000244 2.927304423 20.236267980 0
0 0</div>
<div>Li 0.000842208 6.459209234 20.234666790 0
0 0</div>
<div>Li 0.002631900 10.005746890 20.228263960 0
0 0</div>
<div>Li 8.560136239 4.727283938 18.193254470</div>
<div>Li 2.409090639 5.247078089 18.135019876</div>
<div>Li 9.338356878 1.232441496 18.315151690</div>
<div>Li 9.301720965 8.404424023 18.064318334</div>
<div>Li 1.900450217 1.462959364 18.278036192</div>
<div>Li 1.569486464 8.247262181 18.418232045</div>
<div>Li 5.126232747 8.513706494 18.113903613</div>
<div>Li 5.540135528 1.547095495 18.020268176</div>
<div>Li 5.422547465 4.705484378 18.608713439</div>
<div>Li 0.132063306 10.636744925 16.055070194</div>
<div>Li 0.136769188 3.411757549 16.928096549</div>
<div>Li 6.773427219 6.433991188 16.656220542</div>
<div>Li 3.496746817 6.764292996 15.782209259</div>
<div>Li 10.548369731 6.741043353 16.078376653</div>
<div>Li 3.368232699 9.954133073 16.503248574</div>
<div>Li 7.273469732 9.978166702 15.942689502</div>
<div>Li 7.936998222 2.460042680 16.467257451</div>
<div>Li 3.168125695 2.695451737 16.284299947</div>
<div>Li 5.492631088 3.473792016 15.756491939</div>
<div>F 7.067605427 2.777657263 11.877296164</div>
<div>F 4.032991602 6.088199959 14.258992850</div>
<div>O 3.936147062 3.181492237 14.493789613</div>
<div>O 6.634146778 3.412806352 14.312769529</div>
<div>O 7.499204696 5.058340086 12.671275898</div>
<div>O 2.588481881 4.134972702 12.524475689</div>
<div>S 6.580790466 3.980834432 12.891680874</div>
<div>S 3.823265586 4.235478859 13.273917402</div>
<div>N 5.156903210 4.088811602 12.210249283</div>
<div><br>
</div>
<div>K_POINTS (gamma)</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>&projwfc</div>
<div> prefix = 'pwscf'</div>
<div> outdir = 'xxx'</div>
<div> ngauss = 0,</div>
<div> degauss = 0.01,</div>
<div> DeltaE = 0.01,</div>
<div> /</div>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<br>
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