PP.x + Cube File - wrong atom identification
Hello,
In the version of QE-731, compiled with GNU (or using the conda/spack toolchain compilation) the cube file produced by pp.x is badly reported - It is missing atoms information in the final cube file.
I made a repository with all the input and output files for NaCl and TiO2 cases to reproduce the issue or check the details.
The issue occurs :
a. in different systems (NaCl and TiO2); b. in different pseudopotential flavors; c. and with my own compiled version of QE-731 with GNU/Intel or the one from SPACK toolchains
For example:
### CUBE FILE HEAD ####
Cubefile created from PWScf calculation
Contains the selected quantity on a FFT grid
6 0.000000 0.000000 0.000000
36 0.099342 -0.099342 0.249705
36 0.099342 0.099342 0.249705
36 -0.099342 -0.099342 0.249705
22 22.000000 3.576300 -3.576300 26.968163
22 22.000000 3.576300 -0.000000 13.484082
0 0.000000 3.576300 -0.000000 9.769667 # WRONG atom identification
0 0.000000 3.576300 -3.576300 23.253748 #
0 0.000000 3.576300 -3.576300 12.703803 # it should be 8 8.000000
0 0.000000 3.576300 0.000000 17.198497 #
Edited by Mauricio Chagas da Silva