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fleur
fleur
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Opened by Vasily Tseplyaev@tsepDeveloper

inpgen should numerate species according to the atom mass

Summary

Now inpgen seems to numerate species according to appearance sequence in the input for inpgen, i.e.

A Fleur input generator calulation with aiida
&input  cartesian=F /
      9.1131442727       0.0000000000       0.0000000000
      0.0000000000       9.1131442727       0.0000000000
      0.0000000000       0.0000000000       9.1131442727
      1.0000000000
      1.0000000000       1.0000000000       1.0000000000

      4
    26.1       0.0000000000       0.0000000000       0.0000000000
    26.32       0.5000000000       0.5000000000       0.0000000000
    26.36       0.5000000000       0.0000000000       0.5000000000
    26.43       0.0000000000       0.5000000000       0.5000000000

leads to such species:

bash-3.2$ grep Fe- inp.xml 
      <species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <species name="Fe-2" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <species name="Fe-3" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <species name="Fe-4" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <atomGroup species="Fe-1">
      <atomGroup species="Fe-2">
      <atomGroup species="Fe-3">
      <atomGroup species="Fe-4">

I think that if I got such output:

bash-3.2$ grep Fe- inp.xml 
      <species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <species name="Fe-32" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <species name="Fe-36" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <species name="Fe-43" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
      <atomGroup species="Fe-1">
      <atomGroup species="Fe-32">
      <atomGroup species="Fe-36">
      <atomGroup species="Fe-43">

that would be more useful for future HPC since it provides more robust and predictable control over species.

Edited by Vasily Tseplyaev