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Invalid vasprun.xml during Nudged Elastic Band Calculation

Posted: Tue Dec 17, 2013 12:11 am
by bkappes
When using the elastic band method, the vasprun.xml file contains incomplete tokens, e.g.

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????<i?name="pawpsdc">??31271.03480835?</i>
????<i?name="pawaedc">?-36569.85960236?</i>
????<i?name="eent??<parameters_embedded>
???<separator?name="dft+d2"?>
????<i?type="logical"?name="LVDW">?F??</i>
???</separator>
??</parameters_embedded>
shows that the "eentropy" token

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<i?name="eent
did not finish writing; neither did the remainder of this

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<energy>...</energy>
block. (Note: In the code blocks above, all spaces were replaced by the post parser with "?".) This only seems to be a problem with the Elastic Band Method, since both single point and self consistent field calculations write valid vasprun.xml files.

In case it matters, I've tried different versions of VASP on multiple machines:

VASP version: 5.2.12 (11 Nov 11)
OS: Red Hat Enterprise Linux Server release 6.3 (Santiago)
kernel: Linux 2.6.32-279.el6.x86_64 GNU/Linux
compiler: Intel ComposerXE
MPI: MPICH

VASP version: 5.3.3 (18 Dez 12)
OS: CentOS release 5.9 (Final)
kernel: Linux 2.6.18-275.12.1.el5.573g0000 GNU/Linux
compiler: Intel 11.1
MPI: OpenMPI

Fortunately, the OUTCAR files appear to have written properly.
<span class='smallblacktext'>[ Edited ]</span>

Re: Invalid vasprun.xml during Nudged Elastic Band Calculation

Posted: Tue Sep 10, 2024 2:35 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP