Dear Wang, the "prefix" tag in your scf and projwfc input file, must be the same.<div><br></div><div>Best</div><div><br></div><div>Dr. Arles V. Gil Rebaza</div><div>IFLP - Argentina.<br><br>El sábado, 17 de junio de 2017, Wang Beizhou <<a href="mailto:magicmonk@hotmail.com">magicmonk@hotmail.com</a>> escribió:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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-0H'<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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</blockquote></div><br><br>-- <br>###---------> Arles V. <---------###<br>