[QE-users] possible bug in 7.2 and pp.x

[Christoph Wolf]

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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