<div dir="ltr"><div><div>This value is comparable to the number of electrons your pseudopotential has in the valence region.<br><br></div><div>You might look inside of that pseudopotentials your are using to figure out the number of electrons.<br><br></div><div>for example, the carbon pseudopotential (C.pbe-van_ak.UPF):<br><br></div><div>Since the Z valence is 4, which means the Lowdin charges would show something around 4. <br></div><div><pre>Regards,<br><br>Filipe<br><br>I'm attaching below a Head example of a pseudopotential:<br><br><PP_INFO>
Generated using Vanderbilt code, version 7 3 4
Author: unknown Generation date: 4 3 5
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calculation
1.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
2S 2 0 2.00 10.00000000000 1.10000000000 -1.00978244769
2P 2 1 2.00 10.00000000000 1.10000000000 -0.38870429969
</PP_INFO>
<PP_HEADER>
0 Version Number
C Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
4.00000000000 Z valence
-10.72515811861 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
721 Number of points in mesh
2 4 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2.00
2P 1 2.00
</PP_HEADER>
</pre><br></div><div><br></div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 17, 2014 at 11:04 AM, <span dir="ltr"><<a href="mailto:khadije.khalili@gmail.com" target="_blank">khadije.khalili@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div dir="ltr" style="font-family:'Calibri','Arial','Segoe UI','Meiryo','Microsoft YaHei UI','Microsoft JhengHei UI','Malgun Gothic';font-size:12pt">
<div>Dear All,</div><div><br></div><div>I used projwfc.x to produce PDOS and lowdin charges but all of total charges are positive as below.</div><div>I don’t know if my output is correct or I should do another calculations to reach the final output. Based on my knowledge sum of the charges of all atoms have to be equal to zero.</div><div><br></div><div>Any suggestion is really appreciated.</div><div>Best,</div><div>Raha</div><div><br></div><div><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a" face="Times New Roman">Lowdin Charges: </font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a" face="Times New Roman"> </font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>1: total charge =<span> </span>5.2613, s, p, d, f =<span> </span>1.3179<span>
</span>3.9435<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>2: total charge =<span> </span>3.7891, s, p, d, f =<span> </span>0.9298<span>
</span>2.8593<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>3: total charge =<span> </span>5.2572, s, p, d, f =<span> </span>1.3342<span>
</span>3.9230<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>4: total charge =<span> </span>3.7551, s, p, d, f =<span> </span>0.8776<span>
</span>2.8776<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>5: total charge =<span> </span>3.9309, s, p, d, f =<span> </span>0.8966<span>
</span>3.0342<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>6: total charge =<span> </span>3.6735, s, p, d, f =<span> </span>0.8623<span>
</span>2.8112<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>7: total charge =<span> </span>5.4134, s, p, d, f =<span> </span>1.2207<span>
</span>4.1927<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>8: total charge =<span> </span>0.6575, s, p, d, f =<span> </span>0.6575<span>
</span>0.0000<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>9: total charge =<span> </span>0.6583, s, p, d, f =<span> </span>0.6583<span>
</span>0.0000<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>10: total charge =<span> </span>5.2284, s, p, d, f =<span> </span>1.3715<span>
</span>3.8570<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>11: total charge =<span> </span>3.8796, s, p, d, f =<span> </span>0.9485<span>
</span>2.9311<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>12: total charge =<span> </span>4.7730, s, p, d, f =<span> </span>1.1758<span>
</span>3.5972<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>13: total charge =<span> </span>7.0943, s, p, d, f =<span> </span>1.8605<span>
</span>5.2338<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>14: total charge =<span> </span>5.7094, s, p, d, f =<span> </span>1.6089<span>
</span>4.1005<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>15: total charge =<span> </span>5.7361, s, p, d, f =<span> </span>1.6353<span>
</span>4.1008<span> </span>0.0000</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>16: total charge =<span> </span>11.1441, s, p, d, f =<span> </span>1.0202<span>
</span>0.5294<span> </span>9.5945</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Atom #<span> </span>17: total charge =<span> </span>11.1219, s, p, d, f =<span> </span>1.0086<span>
</span>0.5286<span> </span>9.5847</font></font></p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 10pt"><font color="#00000a"><font face="Times New Roman"><span> </span>Spilling
Parameter:<span> </span>0.0104</font></font></p><font face="Times New Roman">
</font></div><div><br></div><div><div>Khadije Khalili</div><div>PhD student of Solid State Physics</div><div>University of Mazandaan</div><div>Babolsar, Iran</div><div><br></div><div>Sent from Windows Mail</div><div><br></div><div><br></div></div>
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