Hi guys,
I am not sure if this is a bug or happening only on my machine but when I
use 7.2's pp.x to create an xsf file it does not apply the labels correctly
(they are only applied sporadically and I can't see any pattern). The
resulting xsf file can then not be read.
the PRIMCOORD part looks like this
H 2.080400935 4.139093367 8.817797721
H 14.559352193 4.139311290 8.817457529
H 8.320669313 10.391467006 8.618675963
H 4.161799767 10.389799030 8.805317104
H 12.478315768 10.389830862 8.804922025
H 6.231124977 -0.020077557 8.763526463
H 10.408861163 -0.020529015 8.764303427
H 4.159764111 2.061197650 8.815542149
H 12.480048915 2.061221073 8.814684214
6.245283668 6.207432005 8.812561842
10.394428303 6.207246040 8.812868413
H -0.000534466 10.387787136 8.817803146
H 4.160571824 14.542214116 8.822793821
8.320038733 4.104470949 8.863990042
H 12.479583637 14.541969952 8.822385087
H 8.320356564 14.515748329 8.778811785
H 6.240761277 12.463050132 8.829962324
H 10.400008086 12.462412270 8.829863756
H 2.082183650 -0.016583844 8.824574993
H 14.557745479 -0.016919064 8.823929860
H -0.000299455 14.546721360 8.825633891
as you can see, a few H labels are missing...
version info is as follows:
Program POST-PROC v.7.2 starts on 31Jul2023 at 0:22:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 40 processors
running the same inputs with 7.1 does not cause this issue for me. I am
using intel compilers 21.
Best,
Chris
----
Christoph Wolf
IBS Center for Quantum Nanoscience, Seoul, Korea
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