p4vasp icon indicating copy to clipboard operation
p4vasp copied to clipboard

Change of labels in vasp 5.4.4

Open compthesml opened this issue 5 years ago • 2 comments

Hi, it seems that some labels to plot dos and bands have changed in vasp 5.4.4 (file sphpro.F). For example, "dx2" is now called "x2-y2". Therefore when plotting lm-decomposed dos, dx2 is not showing up. The fix shouldn't be difficult, but it requires to take into account the vasp version which was used to generate the vasprun.xml file.

Thanks.

compthesml avatar Jun 10 '19 13:06 compthesml

Indeed.

Search shows following files contain the tag dxy.

.//lib/p4vasp/SQLSystemPM.pyc
.//lib/p4vasp/applet/ElectronicApplet.py
.//lib/p4vasp/applet/ElectronicApplet.pyc
.//lib/p4vasp/SQLSystemPM.py
.//doc/api/python/p4vasp.applet.ElectronicApplet-pysrc.html
.//doc/api/python/p4vasp.SQLSystemPM-pysrc.html
.//doc/api/python/p4vasp.applet.ElectronicApplet-module.html
.//data/glade2/lbandsapplet.glade
.//data/glade2/elcontrolapplet.glade
.//data/glade2/ldosapplet.glade
.//data/glade/lbandsapplet.glade
.//data/glade/ldosapplet.glade

Chang all dx2 to x2-y2 should do the trick. (ignore the.pyc and .html files)

Chengcheng-Xiao avatar Jun 12 '19 05:06 Chengcheng-Xiao