I want to draw a band and dos at the same time with p4vasp.
But vasprun.xml don't represent total DOS even if local DOS exist.
why??
<dos>
<i name="efermi"> 0.00000000</i>
<total>
<array>
<dimension dim="1">gridpoints</dimension>
<dimension dim="2">spin</dimension>
<field>energy</field>
<field>total</field>
<field>integrated</field>
<set>
<set comment="spin 1">
<r> -18.6953 0.0000 0.0000 </r>
<r> -18.5955 0.0000 0.0000 </r>
<r> -18.4957 0.0000 0.0000 </r>
<r> -18.3959 0.0000 0.0000 </r>
<r> -18.2961 0.0000 0.0000 </r>
<r> -18.1963 0.0000 0.0000 </r>
<r> -18.0965 0.0000 0.0000 </r>
<r> -17.9967 0.0000 0.0000 </r>
<r> -17.8969 0.0000 0.0000 </r>
<r> -17.7971 0.0000 0.0000 </r>
<r> -17.6973 0.0000 0.0000 </r>
<r> -17.5975 0.0000 0.0000 </r>
<r> -17.4977 0.0000 0.0000 </r>
<r> -17.3979 0.0000 0.0000 </r>
<r> -17.2981 0.0000 0.0000 </r>
<r> -17.1983 0.0000 0.0000 </r>
:
:
:
<r> 10.6461 0.0000 0.0000 </r>
<r> 10.7459 0.0000 0.0000 </r>
<r> 10.8457 0.0000 0.0000 </r>
<r> 10.9455 0.0000 0.0000 </r>
<r> 11.0453 0.0000 0.0000 </r>
<r> 11.1451 0.0000 0.0000 </r>
<r> 11.2449 0.0000 0.0000 </r>
</set>
</set>
</array>
</total>
<partial>
<array>
<dimension dim="1">gridpoints</dimension>
<dimension dim="2">spin</dimension>
<dimension dim="3">ion</dimension>
<field>energy</field>
<field> s</field>
<field> py</field>
<field> pz</field>
<field> px</field>
<field>dxy</field>
<field>dyz</field>
<field>dz2</field>
<field>dxz</field>
<field>dx2</field>
<set>
<set comment="ion 1">
<set comment="spin 1">
<r> -18.6953 0.0966 0.0000 0.0002 0.0001 0.0019 -0.0018 0.0000 0.0291 0.0001 </r>
<r> -18.5955 0.0845 0.0000 0.0002 0.0001 0.0017 -0.0051 0.0000 -0.0228 -0.0000 </r>
<r> -18.4957 0.0275 0.0000 -0.0000 0.0001 0.0006 -0.0044 0.0000 0.0091 -0.0000 </r>
<r> -18.3959 0.0241 -0.0001 -0.0000 0.0001 0.0005 -0.0168 0.0000 -0.0018 0.0000 </r>
<r> -18.2961 0.0063 -0.0001 -0.0000 0.0001 -0.0001 -0.0147 0.0000 0.0007 0.0000 </r>
vasprun.xml
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- hacret
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vasprun.xml
Last edited by hacret on Mon Feb 27, 2006 6:25 am, edited 1 time in total.
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- Jr. Member
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vasprun.xml
I'd say you are in the wrong forum ... ;-)
Send an email to O. Dubay on this topic or put this to the p4vasp forum.
Send an email to O. Dubay on this topic or put this to the p4vasp forum.
Last edited by Veronika on Mon Feb 27, 2006 8:53 am, edited 1 time in total.