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<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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>1: total charge =<span style="mso-spacerun: yes;"> </span>5.2613, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.3179<span style="mso-spacerun: yes;">
</span>3.9435<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>2: total charge =<span style="mso-spacerun: yes;"> </span>3.7891, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.9298<span style="mso-spacerun: yes;">
</span>2.8593<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>3: total charge =<span style="mso-spacerun: yes;"> </span>5.2572, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.3342<span style="mso-spacerun: yes;">
</span>3.9230<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>4: total charge =<span style="mso-spacerun: yes;"> </span>3.7551, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.8776<span style="mso-spacerun: yes;">
</span>2.8776<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>5: total charge =<span style="mso-spacerun: yes;"> </span>3.9309, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.8966<span style="mso-spacerun: yes;">
</span>3.0342<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>6: total charge =<span style="mso-spacerun: yes;"> </span>3.6735, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.8623<span style="mso-spacerun: yes;">
</span>2.8112<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>7: total charge =<span style="mso-spacerun: yes;"> </span>5.4134, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.2207<span style="mso-spacerun: yes;">
</span>4.1927<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>8: total charge =<span style="mso-spacerun: yes;"> </span>0.6575, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.6575<span style="mso-spacerun: yes;">
</span>0.0000<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>9: total charge =<span style="mso-spacerun: yes;"> </span>0.6583, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.6583<span style="mso-spacerun: yes;">
</span>0.0000<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>10: total charge =<span style="mso-spacerun: yes;"> </span>5.2284, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.3715<span style="mso-spacerun: yes;">
</span>3.8570<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>11: total charge =<span style="mso-spacerun: yes;"> </span>3.8796, s, p, d, f =<span style="mso-spacerun: yes;"> </span>0.9485<span style="mso-spacerun: yes;">
</span>2.9311<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>12: total charge =<span style="mso-spacerun: yes;"> </span>4.7730, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.1758<span style="mso-spacerun: yes;">
</span>3.5972<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>13: total charge =<span style="mso-spacerun: yes;"> </span>7.0943, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.8605<span style="mso-spacerun: yes;">
</span>5.2338<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>14: total charge =<span style="mso-spacerun: yes;"> </span>5.7094, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.6089<span style="mso-spacerun: yes;">
</span>4.1005<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>15: total charge =<span style="mso-spacerun: yes;"> </span>5.7361, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.6353<span style="mso-spacerun: yes;">
</span>4.1008<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>16: total charge =<span style="mso-spacerun: yes;"> </span>11.1441, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.0202<span style="mso-spacerun: yes;">
</span>0.5294<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Atom #<span style="mso-spacerun: yes;"> </span>17: total charge =<span style="mso-spacerun: yes;"> </span>11.1219, s, p, d, f =<span style="mso-spacerun: yes;"> </span>1.0086<span style="mso-spacerun: yes;">
</span>0.5286<span style="mso-spacerun: yes;"> </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 style="mso-spacerun: yes;"> </span>Spilling
Parameter:<span style="mso-spacerun: yes;"> </span>0.0104</font></font></p><font face="Times New Roman">
</font></div><div><br></div><div data-signatureblock="true"><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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