I wanted to test some of the SG-15 PP, found in the PWSCF library (http://materialscloud.org). Converting the UPF format into CASINO works fine, and results the attached cl_pp.data file for Cl atom. However, SG-15 PP are designed in a way that local potential does not have to be the maximum angular momentum, they are usually any value larger than the max angular momentum. For Cl, maximum angular momentum is 1 and local channel is 4. The conversion script, therefore, outputs exactly the same columns for l=2, l=3 and l=4, which equals to the local potential. would this be OK to use? I erased the l=2 and l=3 parts, but then I get the error saying that
. Thanks a lot for your help in advance and please let me know if you need any more information. I also included the output of PWSCF and CASINO vmc output for your reference.Error reading cl_pp.data: angular momentum components not in order of increasing l.
Best,
Kayahan