My Community

Hi,
when we use more than one processor (in a single node) for running neb calculaton the vasrun.xml generated is malformed. Seems like some processes write in the vasprun.xml at a time.

Malformed vasprun.xml example:

<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.57995714 </v>
<i name="e_wo_entrp"> -678.63840248 </i>
<i name="e_0_energy"> -678.66606276 </i>
</energy>


<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.53668763 </v>
<i name="Tr[quadrupol]"> -10199.64033098 </i>
<i name="Echarged"> 0.00000000 <time name="total"> 45.93
45.95</time>
<dipole>


<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.72725622 </v>
<i name="Tr[quadrupol]"> -10203.47765243 </i>
<i name="Echarged"> 0.00000000 </i>
<i name="Edipol_quadrupol <structure>
<crystal>


</crystal>
<varray name="positions" >
<v> 0.25044703 0.25127033 0.04293226 </v>
<v> 0.75020827 0.75069288 0.04331795 </v>
<v> 0.75027150 0.25037794 0.04323310 </v>
<v> 0.25022146 0.74983082 0.04339131 </v>
<v> 0.49715329 0.00061436 0.04580471 </v>
<v> 0.00027500 0.00062259 0.04523724 </v>
<v> 0.49827486 0.50060913 0.04849135 </v>
<v> 0.99827612 0.50061708 0.04863825</ <structure>
<crystal>


TOOLS:
vasp 5.3.3
SLES 11
intel processors

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