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<DIV><FONT face=Verdana color=#000080 size=2>Dear PWSCF user </FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2>Recently I am doing
calculation to get the magnetic moment of each atom of a given crystal
SrCrO3 . I follow the steps of previous mail about " <U><FONT
color=#810081>Magnetic moment on each atom </FONT></U>" .</FONT></DIV>
<DIV><FONT color=#000080>1 SCF </FONT></DIV>
<DIV><FONT color=#000080>2 nscf </FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2>3 projwfc</FONT></DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT color=#000080>and get the information from the output file
</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV>Lowdin Charges:</DIV>
<DIV></DIV>
<DIV> Atom # 1: total charge = 9.5544, s = 1.9621, p = 6.3724, d = 1.2199,</DIV>
<DIV> spin up = 4.7911, s = 0.9832, p = 3.1883, d = 0.6196,</DIV>
<DIV> spin down = 4.7633, s = 0.9789, p = 3.1841, d = 0.6003,</DIV>
<DIV> polarization = 0.0277, s = 0.0043, p = 0.0042, d = 0.0192,</DIV>
<DIV> Atom # 2: total charge = 13.4411, s = 2.1863, p = 6.8075, d = 4.4473,</DIV>
<DIV> spin up = 7.6579, s = 1.0967, p = 3.4108, d = 3.1504,</DIV>
<DIV> spin down = 5.7832, s = 1.0896, p = 3.3967, d = 1.2968,</DIV>
<DIV> polarization = 1.8748, s = 0.0070, p = 0.0141, d = 1.8536,</DIV>
<DIV> Atom # 3: total charge = 6.3147, s = 1.5461, p = 4.7686, d = 0.0000,</DIV>
<DIV> spin up = 3.1680, s = 0.7732, p = 2.3948, d = 0.0000,</DIV>
<DIV> spin down = 3.1466, s = 0.7729, p = 2.3738, d = 0.0000,</DIV>
<DIV> polarization = 0.0214, s = 0.0003, p = 0.0210, d = 0.0000,</DIV>
<DIV> Atom # 4: total charge = 6.3147, s = 1.5461, p = 4.7686, d = 0.0000,</DIV>
<DIV> spin up = 3.1680, s = 0.7732, p = 2.3948, d = 0.0000,</DIV>
<DIV> spin down = 3.1466, s = 0.7729, p = 2.3738, d = 0.0000,</DIV>
<DIV> polarization = 0.0214, s = 0.0003, p = 0.0210, d = 0.0000,</DIV>
<DIV> Atom # 5: total charge = 6.3147, s = 1.5461, p = 4.7686, d = 0.0000,</DIV>
<DIV> spin up = 3.1680, s = 0.7732, p = 2.3948, d = 0.0000,</DIV>
<DIV> spin down = 3.1466, s = 0.7729, p = 2.3738, d = 0.0000,</DIV>
<DIV> polarization = 0.0214, s = 0.0003, p = 0.0210, d = 0.0000,</DIV>
<DIV> Spilling Parameter: 0.0014</DIV></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>The second atom is transition metal Cr , large
magnetic moment appears . But according to the </FONT></DIV>
<DIV><FONT face=Verdana size=2>chemical composition of the
compound SrCrO3 , there should be two electrons that
occupy the </FONT></DIV>
<DIV><FONT face=Verdana size=2>d orbitals . But here the results
shows there are 4.4473 electrons that occupy d
orbitals .</FONT></DIV>
<DIV><FONT face=Verdana size=2>1 Why is so large number
of electrons that occupy d orbitals ? Is there any one know how to
explain this discrepancy ? </FONT></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana size=2>I also read the tips from Frequently Asked
Questions (FAQ) and the correspond reference Sanchez-Portal et al., Sol. State
Commun. 95, 685 (1995). </FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana size=2>Though absolute number of charge that
projected to the d orbitals lack clear physical meaning ,currently ,
</FONT><FONT face=Verdana size=2>but the absolute value of difference of
spin-up and spin-down charge have clear physical meaning : magnetic moment
. So if the charge on atoms can't be calcualted
accurately </FONT></DIV>
<DIV><FONT face=Verdana size=2>2 how to determine the magnetic moment
accurately?</FONT></DIV>
<DIV><FONT face=Verdana size=2> </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>your sincerely </FONT></DIV>
<DIV><FONT face=Verdana size=2>Yumin Qian </DIV></FONT></BODY></HTML>