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<div>Dear Dr. Arles V. Gil Rebaza，</div>
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<div>Thanks for your reply. The prefix tags should not be the reason because I have remove some part of prefix in scf input file just for privacy and forgot to change it in lowdin charge input file. Anyway, all the prefix and outdir tags should be same in real
calculations. </div>
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<div>Best,</div>
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<div>Beizhou</div>
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<div>-------- 原始信息 --------</div>
<div>由： "Arles V. Gil Rebaza" <arvifis@gmail.com> </div>
<div>日期: 2017/6/18 05:31 (GMT+08:00) </div>
<div>收件人： PWSCF Forum <pw_forum@pwscf.org> </div>
<div>主题： Re: [Pw_forum] Strange Lowdin Charges </div>
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Dear Wang, the "prefix" tag in your scf and projwfc input file, must be the same.
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<div>Best</div>
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<div>Dr. Arles V. Gil Rebaza</div>
<div>IFLP - Argentina.<br>
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El sábado, 17 de junio de 2017, Wang Beizhou <<a href="mailto:magicmonk@hotmail.com">magicmonk@hotmail.com</a>> escribió:<br>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear all,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I encountered a problem when I calculated lowdin charges for MoS2 edge using projwfc.x of QE-5.4.0 . Part of the results was shown below:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">------------------------------<wbr>------------------------------<wbr>-------<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 69: total charge = 5.7346, s = 1.5888, p = 4.1458, d = 0.0000,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 70: total charge = 5.7839, s = 1.6118, p = 4.1721, d = 0.0000,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 71: total charge = 14.2310, s = 2.3482, p = 6.8669, d = 5.0159,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 72: total charge = 14.4296, s = 2.2972, p = 6.9909, d = 5.1415,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 73: total charge = 5.8638, s = 1.6250, p = 4.2388, d = 0.0000,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 74: total charge = 5.6876, s = 1.5856, p = 4.1019, d = 0.0000,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 75: total charge = 5.6885, s = 1.5857, p = 4.1028, d = 0.0000,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 76: total charge = 14.4255, s = 2.3021, p = 6.9983, d = 5.1251,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Atom # 77: total charge = 14.3017, s = 2.3619, p = 6.9347, d = 5.0051,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">------------------------------<wbr>------------------------------<wbr>------------<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">As you could see from the results above, the charges for Mo atom(#71) is 14-14.2310<0 while charges of S atom(#70) is 6- 5.7839>0. This is weird and abnormal. I have also tested MoS2 cluster and
the results seemed to be reasonable. The input files for SCF and lowdin charges calculations were shown below:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">------------------------------<wbr>------------------<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&CONTROL<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> calculation='scf',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> restart_mode='from_scratch',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> nstep=55,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> iprint=10,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> etot_conv_thr=1.94d-04,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> forc_conv_thr=1.94d-03,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> pseudo_dir="/disk/rdisk09/upf_<wbr>files",<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> disk_io='low',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> wf_collect=.true.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> outdir='/disk/rdisk09/pw-wfc',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> prefix='pure',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> max_seconds=1700.0D5,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&SYSTEM<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ibrav=0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> nat=96,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ntyp=2,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">! nbnd=230,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ecutwfc=30,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ecutrho=240,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> nspin=1,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> input_dft='pbe',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> occupations='smearing',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> smearing='gaussian'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> degauss=2d-03,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&ELECTRONS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> conv_thr=1d-06,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> diago_david_ndim=6,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> mixing_mode='local-TF',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> mixing_ndim=20,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> mixing_beta=0.2d0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> electron_maxstep=150,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&IONS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ion_dynamics='bfgs',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> upscale=10.0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">! trust_radius_ini=0.756d0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">! trust_radius_min=0.378d0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">! trust_radius_max=0.945d0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">ATOMIC_SPECIES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Mo 1.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">S 1.0 S.pbe-n-rrkjus_psl.0.1.UPF<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">CELL_PARAMETERS {bohr}<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> 37.03839294358365 0.00000000000000 0.00000000000000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> 0.00000000000000 47.78739424883790 0.00000000000000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> 0.00000000000000 0.00000000000000 22.03604620987204<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">ATOMIC_POSITIONS {bohr}<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Mo 16.178904896 0.021011000 16.923677623<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Mo 21.147881968 2.974967793 16.894101816<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">……<span lang="EN-US"><u></u><u></u></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">……<span lang="EN-US"><u></u><u></u></span></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">S 35.139272622 41.823716049 16.906787202<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">S 35.111475195 47.636308872 17.054520301<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">K_POINTS gamma<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">------------------------------<wbr>------------------------------<wbr>------------------<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&PROJWFC<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> outdir='/nfs/disk2/beizhwang3/<wbr>software/pw-wfc'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> prefix='pure'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> Emin=-20.0, Emax=20.0, DeltaE=0.01<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ngauss=0, degauss=0.002<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">/</span><span lang="EN-US" style="font-size:11.0pt"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">------------------------------<wbr>------------------------------<wbr>-------------------<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Any advice will be appreciated. Thanks for your kind attention!<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Beizhou Wang<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">City University of Hong Kong<u></u><u></u></span></p>
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###---------> Arles V. <---------###<br>
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