Thanks Dr. <font face="arial, helvetica, sans-serif">Gironcoli. You are right! In xy plane, the oxygen atoms indeed lie in between xy axes. </font><div><font face="arial, helvetica, sans-serif"> </font></div><div> Best Regards.<br>
Peng <font face="arial, helvetica, sans-serif"><br></font><br><div class="gmail_quote">On Sun, Sep 9, 2012 at 7:31 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br>
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<div>are you sure the code is not correct?<br>
how are the oxygen octahedra oriented in your case?<br>
a rotation of pi/4 around z would do..<br>
stefano<div><div class="h5"><br>
<br>
On 09/09/2012 04:35 AM, Peng Chen wrote:<br>
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<blockquote type="cite"><div><div class="h5">
<pre>Hi All,
When I tried to do GGA/GGA+U computation on Ni3V2O8, the occupation number
of Ni looks a little weird. In this compound, d orbitals of Ni split into
t2g (dxy, dxz,dyz) and eg (dx^2-y^2, dz^2) because of NiO6 octahedral
coordination. So the down spin will occupy t2g states. But both GGA and
GGA+U results show the occupation of dxz, dyz and dx^2-y^2. I tried to
write occupation matrix using starting_ns_eigenvalue so that the
occupation can be dxy, dxz and dyz, but the scf calculation can not reach
convergence. Any suggestion is appreciated!
GGA after the first iteration:
eigenvalues:
0.059 0.066 0.075 0.146 0.161
eigenvectors:
0.009 0.001 0.000 0.000 0.990
0.000 0.000 0.997 0.003 0.000
0.076 0.924 0.000 0.000 0.000
0.916 0.075 0.000 0.000 0.009
0.000 0.000 0.003 0.997 0.000
occupations:
0.160 0.001 0.000 -0.010 0.000
0.001 0.075 0.000 0.000 -0.004
0.000 0.000 0.066 -0.002 0.001
-0.010 0.000 -0.002 0.060 0.000
0.000 -0.004 0.001 0.000 0.146
GGA after scf convergence:
eigenvalues:
0.336 0.364 0.987 0.988 0.991
eigenvectors:
0.030 0.968 0.002 0.000 0.000
0.001 0.000 0.026 0.822 0.151
0.000 0.000 0.063 0.175 0.761
0.000 0.001 0.909 0.002 0.088
0.968 0.030 0.000 0.001 0.000
occupations:
0.364 -0.003 -0.014 0.022 0.005
-0.003 0.988 -0.001 0.000 -0.024
-0.014 -0.001 0.990 0.001 0.001
0.022 0.000 0.001 0.987 -0.001
0.005 -0.024 0.001 -0.001 0.338
GGA+U after the first iteration:
eigenvalues:
0.071 0.079 0.095 0.157 0.172
eigenvectors:
0.008 0.000 0.000 0.000 0.992
0.024 0.363 0.607 0.006 0.000
0.000 0.630 0.369 0.001 0.000
0.967 0.006 0.018 0.000 0.008
0.000 0.000 0.006 0.993 0.000
occupations:
0.171 0.001 0.001 -0.009 0.000
0.001 0.089 -0.008 -0.003 -0.005
0.001 -0.008 0.085 0.001 0.002
-0.009 -0.003 0.001 0.072 0.000
0.000 -0.005 0.002 0.000 0.157
GGA+U after scf convergence:
eigenvalues:
0.265 0.306 0.995 0.996 0.996
eigenvectors:
0.010 0.988 0.001 0.000 0.000
0.001 0.000 0.003 0.919 0.077
0.000 0.000 0.098 0.060 0.841
0.000 0.001 0.897 0.020 0.082
0.989 0.010 0.000 0.001 0.000
occupations:
0.307 -0.002 -0.014 0.023 0.004
-0.002 0.995 0.000 0.000 -0.024
-0.014 0.000 0.996 0.001 0.000
0.023 0.000 0.001 0.994 -0.001
0.004 -0.024 0.000 -0.001 0.266
</pre>
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