Invalid vasprun.xml during Nudged Elastic Band Calculation
Posted: Tue Dec 17, 2013 12:11 am
When using the elastic band method, the vasprun.xml file contains incomplete tokens, e.g.
shows that the "eentropy" token did not finish writing; neither did the remainder of this 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>
Code: Select all
????<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>Code: Select all
<i?name="eentCode: Select all
<energy>...</energy>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>