Structure change

[chen peng]

Hi All,

I use exciting for Ni3V2O8 calculation. The property primcell is set
the false, but the structure is different in the geometry.OUT.xml.
How can I keep the same structure as what I input?

The input.xml:
<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet href="http://xml.exciting-code.org/inputfileconverter/
inputtohtml.xsl" type="text/xsl"?>
<input xsi:noNamespaceSchemaLocation="http://static.exciting-code.org/
hydrogen/excitinginput.xsd"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<title>NVO</title>

<structure speciespath="../../species/" autormt="true">
<crystal scale="11.2174">
<basevect>0.5 0.9619 0</basevect>
<basevect> 0.5 -0.9619 0</basevect>
<basevect>0 0 1.3881</basevect>
</crystal>
<species speciesfile="Ni.xml">
<atom coord="0.0 0.0 0.0" bfcmt="0.0 0.0 0.0" />
<atom coord="0.5 0.5 0.5" bfcmt="0.0 0.0
0.0" />
<atom coord="0.61975 0.88025 0.75"
bfcmt="0.0 0.0 0.0" />
<atom coord="0.11975 0.38025
0.75" bfcmt="0.0 0.0 0.0" />
<atom coord="0.88025
0.61975 0.25" bfcmt="0.0 0.0 0.0" />
<atom
coord="0.38025 0.11975 0.25" bfcmt="0.0 0.0 0.0" />
</species>
<species
speciesfile="O.xml">
<atom
coord="0.2514 0.7486 0.7309" bfcmt="0.0 0.0 0.0" />

<atom coord="0.7486 0.2514 0.2691" bfcmt="0.0 0.0 0.0" />

<atom coord="0.2486 0.7514 0.2309" bfcmt="0.0 0.0 0.0" />

<atom coord="0.7514 0.2486 0.7691" bfcmt="0.0 0.0 0.0" />

<atom coord="0.4987 0.5013 0.7448" bfcmt="0.0 0.0 0.0" />

<atom coord="0.9987 0.0013 0.7552" bfcmt="0.0 0.0 0.0" />

<atom coord="0.5013 0.4987 0.2552" bfcmt="0.0 0.0 0.0" />

<atom coord="0.0013 0.9987 0.2448" bfcmt="0.0 0.0 0.0" />

<atom coord="0.8523 0.6145 0.0003" bfcmt="0.0 0.0 0.0" />

<atom coord="0.8855
0.6477 0.4997" bfcmt="0.0 0.0 0.0" />

<atom coord="0.1477 0.3855 0.9997" bfcmt="0.0 0.0 0.0" /> <atom
coord="0.3523 0.1145 0.4997" bfcmt="0.0 0.0 0.0" />


<atom coord="0.6145 0.8523 0.9997" bfcmt="0.0 0.0 0.0" />

<atom coord="0.3855 0.1477 0.0003" bfcmt="0.0 0.0 0.0" />


<atom coord="0.1145 0.3523 0.5003" bfcmt="0.0 0.0 0.0" />


<atom coord="0.6477 0.8855 0.5003" bfcmt="0.0 0.0 0.0" /
>


</species>


<species speciesfile="V.xml">


<atom coord="0.62378 0.37622 0.88035" bfcmt="0.0
0.0 0.0" />

<atom coord="0.87623 0.12377 0.38035" bfcmt="0.0 0.0 0.0" />


<atom coord="0.37622 0.62378
0.11965" bfcmt="0.0 0.0 0.0" />

<atom coord="0.12378 0.87622 0.61965" bfcmt="0.0 0.0 0.0" />

</species>
</structure>
<groundstate vkloff="1 1 1" nempty="10" ngridk="5 5 5"
mixer="lin" beta0="0.4" betadec="0.6" betainc="1.3">

<spin bfieldc="0.0 0.0 0.01" spinorb="false" />

</groundstate>

<properties>
<bandstructure>
<plot1d>
<path steps="10">
<point coord="0.00000
0.00000 0.00000" label="GAMMA" />

<point coord="0.50000 0.50000
0.50000" label="L" ></point>
</path>
</plot1d>
</bandstructure>
<dos />
</properties>
</input>

[Christian Meisenbichler]

I am not entirely sure if I understand what you mean. In what sense did the geometry change? I am aware that the scaling factors are applied to the basisvectors. But, apart from that, I do not know what could change.

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[Peng Chen]

Hi Christian,

The atom positions change. E.g in the input.xml, the Ni atoms are in the (0,0,0), (0.5,0.5,0.5) positions, whereas in geometry.OUT.xml, V atoms occupy the (0,0,0) and O atoms positions are also different. 

geometry.OUT.xml is list below: 

<?xml version="1.0" encoding="UTF-8"?>

<?xml-stylesheet href="http://xml.exciting-code.org/inputfileconverter/inputtohtml.xsl" type="text/xsl"?>

<input>

  <structure primcell="false" speciespath="../../species/">

    <crystal>

      <basevect>   5.608700000       10.79001706       0.000000000</basevect>

      <basevect>   5.608700000      -10.79001706       0.000000000</basevect>

      <basevect>   0.000000000       0.000000000       15.57087294</basevect>

    </crystal>

    <species speciesfile="Ni.xml" atomicNumber="28" chemicalSymbol="Ni">

      <atom coord="0.3762200000      0.6237800000      0.1196500000"/>

      <atom coord="0.8762200000      0.1237800000      0.6196500000"/>

      <atom coord="0.9959700000      0.5040300000      0.8696500000"/>

      <atom coord="0.4959700000      0.4030000000E-02  0.8696500000"/>

      <atom coord="0.2564700000      0.2435300000      0.3696500000"/>

      <atom coord="0.7564700000      0.7435300000      0.3696500000"/>

    </species>

    <species speciesfile="O.xml" atomicNumber="8" chemicalSymbol="O">

      <atom coord="0.6276200000      0.3723800000      0.8505500000"/>

      <atom coord="0.1248200000      0.8751800000      0.3887500000"/>

      <atom coord="0.6248200000      0.3751800000      0.3505500000"/>

      <atom coord="0.1276200000      0.8723800000      0.8887500000"/>

      <atom coord="0.8749200000      0.1250800000      0.8644500000"/>

      <atom coord="0.3749200000      0.6250800000      0.8748500000"/>

      <atom coord="0.8775200000      0.1224800000      0.3748500000"/>

      <atom coord="0.3775200000      0.6224800000      0.3644500000"/>

      <atom coord="0.2285200000      0.2382800000      0.1199500000"/>

      <atom coord="0.2617200000      0.2714800000      0.6193500000"/>

      <atom coord="0.5239200000      0.9280000000E-02  0.1193500000"/>

      <atom coord="0.7285200000      0.7382800000      0.6193500000"/>

      <atom coord="0.9907200000      0.4760800000      0.1193500000"/>

      <atom coord="0.7617200000      0.7714800000      0.1199500000"/>

      <atom coord="0.4907200000      0.9760800000      0.6199500000"/>

      <atom coord="0.2392000000E-01  0.5092800000      0.6199500000"/>

    </species>

    <species speciesfile="V.xml" atomicNumber="23" chemicalSymbol="V">

      <atom coord="0.000000000       0.000000000       0.000000000"/>

      <atom coord="0.2524500000      0.7475500000      0.5000000000"/>

      <atom coord="0.7524400000      0.2475600000      0.2393000000"/>

      <atom coord="0.5000000000      0.5000000000      0.7393000000"/>

    </species>

  </structure>

</input>

--
  Best Regards.
        Peng