c_ini.xml

<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
  <sp chemicalSymbol="C" name="carbon" z="-6.00000" mass="21894.16673">
    <muffinTin rmin="0.100000E-04" radius="1.4500" rinf="21.0932" radialmeshPoints="250"/>
    <atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
    <atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
    <atomicState n="2" l="1" kappa="1" occ="1.00000" core="false"/>
    <atomicState n="2" l="1" kappa="2" occ="1.00000" core="false"/>
    <basis>
      <default type="lapw" trialEnergy="0.1500" searchE="false"/>
      <custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
      <custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
    </basis>
  </sp>
</spdb>

H_ini.xml

<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
  <sp chemicalSymbol="H" name="hydrogen" z="-1.00000" mass="1837.362220">
    <muffinTin rmin="0.100000E-04" radius="1.1000" rinf="19.5924" radialmeshPoints="200"/>
    <atomicState n="1" l="0" kappa="1" occ="1.00000" core="false"/>
    <basis>
      <default type="lapw" trialEnergy="0.1500" searchE="false"/>
      <custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
    </basis>
  </sp>
</spdb>

input.xml

<input>
   <title>DASI noSOC</title>

   <structure speciespath="/home/ssm_grp/library/exciting/species">
      <crystal scale="1.0" >
         <basevect>  0.0  -1.084473963323379D+001  6.624569477095664D+000 </basevect>
         <basevect> -0.0   1.084473963323379D+001  6.624569477095664D+000 </basevect>
         <basevect> -5.677366878677726E+001 -0.000000000000000E+000 -0.000000000000000E+000 </basevect>
      </crystal>

      <species speciesfile='C.xml' rmt='1.0'>
         <atom coord="-0.294929220    0.497893941   -0.000000000"/>
         <atom coord="-0.430252708    0.117319401   -0.000000000"/>
         <atom coord=" 0.294929220   -0.497893941   -0.000000000"/>
         <atom coord=" 0.430252708   -0.117319401    0.000000000"/>
         <atom coord=" 0.497893941   -0.294929220   -0.000000000"/>
         <atom coord=" 0.117319401   -0.430252708    0.000000000"/>
         <atom coord="-0.497893941    0.294929220    0.000000000"/>
         <atom coord="-0.117319401    0.430252708   -0.000000000"/>
         <atom coord="-0.706037834    0.293962166   -0.000000000"/>
         <atom coord=" 0.706037834   -0.293962166    0.000000000"/>
      </species>

      <species speciesfile='N.xml' rmt='1.0'>
         <atom coord="-0.796459632   -0.203540368    0.000000000"/>
         <atom coord=" 0.796459632    0.203540368   -0.000000000"/>
      </species>

      <species speciesfile='H.xml' rmt='1.0'>
         <atom coord=" 0.139591732   -0.860408268    0.000000000"/>
         <atom coord="-0.139591732    0.860408268   -0.000000000"/>
      </species>

   </structure>

   <groundstate
      do="fromscratch"
      xctype="GGA_PBE"
      rgkmax="6"
      gmaxvr="15"
      ngridk="30 30 1"
      swidth="1d-6"
      epsengy="1d-6"
      maxscl="40">
   </groundstate>
   <properties>
      <bandstructure>
         <plot1d>
            <path steps="1000">
               <point coord=" 0.000  0.000  0.000" label="Gamma"/>
               <point coord=" 0.343  0.343  0.000" label="X"/>
               <point coord=" 0.000  0.500  0.000" label="S"/>
               <point coord=" 0.000  0.000  0.000" label="Gamma"/>
	       <point coord="-0.343  0.657  0.000" label="X1"/>
	       <point coord="-0.500  0.500  0.000" label="Y"/>
	       <point coord=" 0.000  0.000  0.000" label="Gamma"/>
            </path>
         </plot1d>
      </bandstructure>
   </properties>

</input>

N_ini.xml

<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
  <sp chemicalSymbol="N" name="nitrogen" z="-7.00000" mass="25532.72506">
    <muffinTin rmin="0.100000E-04" radius="1.4500" rinf="18.9090" radialmeshPoints="250"/>
    <atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
    <atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
    <atomicState n="2" l="1" kappa="1" occ="1.00000" core="false"/>
    <atomicState n="2" l="1" kappa="2" occ="2.00000" core="false"/>
    <basis>
      <default type="lapw" trialEnergy="0.1500" searchE="false"/>
      <custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
      <custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
    </basis>
  </sp>
</spdb>