<p class="MsoNormal" style="MARGIN: 0cm 0cm 10pt"><font face="Calibri" size="3">Dear all</font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Please help me to describe this output. Output of a GGA+U nsf run is as follows. (This system has a trigonally distorted <span style="mso-spacerun: yes"> </span>(D3d) <span style="mso-spacerun: yes"> </span>of octahedral symmetry (MO6) with). ( orbital 3d6)</font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Is my description correct?</font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri"><font size="3"><span style="mso-spacerun: yes"> </span>In this output for atom1 all majority spins (spin1) are occupied. The majority spins contains one singlet (</font><span style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; mso-bidi-font-family: 'Courier New'">eigenvector 1)</span><font size="3"> and two doublets (</font><span style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; mso-bidi-font-family: 'Courier New'">eigenvectors 1,2 and eigenvector 3, 4)</span><font size="3">. For atom1 (spin2), one of minority spin is occupied and other minority spins are empty. The occupied minority spin is singlet and Two doublets in minority spin are unoccupied. The singlet is lower than doublets.</font></font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Thanks in advance for your helping</font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Mansoureh Pashangpour</font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Islamic Azad University, </font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Science & research branch</font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify"><font face="Calibri" size="3">Tehran, IRAN. </font></p>
<p class="MsoNormal" style="TEXT-JUSTIFY: inter-ideograph; MARGIN: 0cm 0cm 10pt; TEXT-ALIGN: justify">
<p class="MsoNormal" style="MARGIN: 0cm 0cm 10pt"><font face="Calibri" size="3"></font></p><span style="FONT-FAMILY: 'Courier New'"><font size="3">Parameters of the lda+U calculation:<br><span style="mso-spacerun: yes"> </span>Number of iteration with fixed ns =<span style="mso-spacerun: yes"> </span>0<br>
<span style="mso-spacerun: yes"> </span>Starting ns and Hubbard U :<br><span style="mso-spacerun: yes"> </span>enter write_ns<br>U( 1) =<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>U( 2) =<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>U( 3) =<span style="mso-spacerun: yes"> </span>4.0500<span style="mso-spacerun: yes"> </span>U( 4) =<span style="mso-spacerun: yes"> </span>4.0500<br>
alpha( 1) =<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>alpha( 2) =<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>alpha( 3) =<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>alpha( 4) =<span style="mso-spacerun: yes"> </span>0.0000<br>
atom<span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>Tr[ns(na)]=<span style="mso-spacerun: yes"> </span>6.5161025<br>atom<span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>spin<span style="mso-spacerun: yes"> </span>1<br>
eigenvalues:<span style="mso-spacerun: yes"> </span>0.9939275 0.9939275 0.9944132 0.9944132 0.9960317<br><span style="mso-spacerun: yes"> </span>eigenvectors<br><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>0.0000000 -0.6391294 -0.3462545 -0.3271294 -0.6038276<br>
<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>0.0000000 -0.3462545<span style="mso-spacerun: yes"> </span>0.6391294<span style="mso-spacerun: yes"> </span>0.6038276 -0.3271294<br><span style="mso-spacerun: yes"> </span>3<span style="mso-spacerun: yes"> </span>0.0000000 -0.0863314<span style="mso-spacerun: yes"> </span>0.6812990 -0.7211301<span style="mso-spacerun: yes"> </span>0.0913786<br>
<span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>-0.0000000 -0.6812990 -0.0863314<span style="mso-spacerun: yes"> </span>0.0913786<span style="mso-spacerun: yes"> </span>0.7211301<br><span style="mso-spacerun: yes"> </span>5<span style="mso-spacerun: yes"> </span>1.0000000 -0.0000000 -0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<br>
<span style="mso-spacerun: yes"> </span>occupations<br><span style="mso-spacerun: yes"> </span>0.996<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.000<br>
<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.994<span style="mso-spacerun: yes"> </span>0.000 -0.000 -0.000<br>-0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.994 -0.000 -0.000<br>
<span style="mso-spacerun: yes"> </span>0.000 -0.000 -0.000<span style="mso-spacerun: yes"> </span>0.994 -0.000<br><span style="mso-spacerun: yes"> </span>0.000 -0.000 -0.000 -0.000<span style="mso-spacerun: yes"> </span>0.994<br>
atom<span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>spin<span style="mso-spacerun: yes"> </span>2<br>eigenvalues:<span style="mso-spacerun: yes"> </span>0.0634753 0.0634753 0.2104542 0.2104542 0.9955304<br>
<span style="mso-spacerun: yes"> </span>eigenvectors<br><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>-0.0000000 <span style="mso-spacerun: yes"> </span>0.0317884 -0.6764254<span style="mso-spacerun: yes"> </span>0.7350136 -0.0345418<br>
<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>-0.0000000 -0.6764254 -0.0317884<span style="mso-spacerun: yes"> </span>0.0345418<span style="mso-spacerun: yes"> </span>0.7350136<br><span style="mso-spacerun: yes"> </span>3<span style="mso-spacerun: yes"> </span>0.0000000 -0.6541234 -0.3369878 -0.3101263 -0.6019830<br>
<span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>0.0000000 -0.3369878<span style="mso-spacerun: yes"> </span>0.6541234<span style="mso-spacerun: yes"> </span>0.6019830 -0.3101263<br><span style="mso-spacerun: yes"> </span>5<span style="mso-spacerun: yes"> </span>1.0000000<span style="mso-spacerun: yes"> </span>0.0000000 -0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<br>
<span style="mso-spacerun: yes"> </span>occupations<br><span style="mso-spacerun: yes"> </span>0.996<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.000<br>
<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.143<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.073<br>-0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.143<span style="mso-spacerun: yes"> </span>0.073 -0.000<br>
<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.073<span style="mso-spacerun: yes"> </span>0.131 -0.000<br><span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.073 -0.000 -0.000<span style="mso-spacerun: yes"> </span>0.131<br>
atom<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>Tr[ns(na)]=<span style="mso-spacerun: yes"> </span>6.5161680<br>atom<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>spin<span style="mso-spacerun: yes"> </span>1<br>
eigenvalues:<span style="mso-spacerun: yes"> </span>0.0634805 0.0634805 0.2104807 0.2104807 0.9955312<br><span style="mso-spacerun: yes"> </span>eigenvectors<br><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>-0.0000000<span style="mso-spacerun: yes"> </span>0.0316770 -0.6764602<span style="mso-spacerun: yes"> </span>0.7349922 -0.0344179<br>
<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>-0.0000000 -0.6764602 -0.0316770<span style="mso-spacerun: yes"> </span>0.0344179<span style="mso-spacerun: yes"> </span>0.7349922<br><span style="mso-spacerun: yes"> </span>3<span style="mso-spacerun: yes"> </span>0.0000000 -0.6544993 -0.3361977 -0.3094241 -0.6023774<br>
<span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>0.0000000 -0.3361977<span style="mso-spacerun: yes"> </span>0.6544993<span style="mso-spacerun: yes"> </span>0.6023774 -0.3094241<br><span style="mso-spacerun: yes"> </span>5<span style="mso-spacerun: yes"> </span>1.0000000<span style="mso-spacerun: yes"> </span>0.0000000 -0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<br>
<span style="mso-spacerun: yes"> </span>occupations<br><span style="mso-spacerun: yes"> </span>0.996<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.000<br>
<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.143<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.073<br>-0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.143<span style="mso-spacerun: yes"> </span>0.073 -0.000<br>
<span style="mso-spacerun: yes"> </span>0.000 -0.000 <span style="mso-spacerun: yes"> </span>0.073<span style="mso-spacerun: yes"> </span>0.131 -0.000<br><span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.073 -0.000 -0.000<span style="mso-spacerun: yes"> </span>0.131<br>
atom<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>spin<span style="mso-spacerun: yes"> </span>2<br>eigenvalues:<span style="mso-spacerun: yes"> </span>0.9939283 0.9939283 0.9944132 0.9944132 0.9960313<br>
<span style="mso-spacerun: yes"> </span>eigenvectors<br><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>0.0000000 -0.6382822 -0.3467668 -0.3280918 -0.6039077<br><span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>0.0000000 -0.3467668<span style="mso-spacerun: yes"> </span>0.6382822<span style="mso-spacerun: yes"> </span>0.6039077 -0.3280918<br>
<span style="mso-spacerun: yes"> </span>3<span style="mso-spacerun: yes"> </span>0.0000000 -0.0865899<span style="mso-spacerun: yes"> </span>0.6817997 -0.7206079<span style="mso-spacerun: yes"> </span>0.0915186<br><span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>-0.0000000 -0.6817997 -0.0865899<span style="mso-spacerun: yes"> </span>0.0915186<span style="mso-spacerun: yes"> </span>0.7206079<br>
<span style="mso-spacerun: yes"> </span>5<span style="mso-spacerun: yes"> </span>1.0000000 -0.0000000 -0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<span style="mso-spacerun: yes"> </span>0.0000000<br><span style="mso-spacerun: yes"> </span>occupations<br>
<span style="mso-spacerun: yes"> </span>0.996<span style="mso-spacerun: yes"> </span>0.000 -0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.000<br><span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.994<span style="mso-spacerun: yes"> </span>0.000 -0.000 -0.000<br>
-0.000<span style="mso-spacerun: yes"> </span>0.000<span style="mso-spacerun: yes"> </span>0.994 -0.000 -0.000<br><span style="mso-spacerun: yes"> </span>0.000 -0.000 -0.000<span style="mso-spacerun: yes"> </span>0.994 -0.000<br>
<span style="mso-spacerun: yes"> </span>0.000 -0.000 -0.000 -0.000<span style="mso-spacerun: yes"> </span>0.994<br>nsum =<span style="mso-spacerun: yes"> </span>13.0322704<br><span style="mso-spacerun: yes"> </span>exit write_ns<br>
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