[Wien] XMCD joint weightup problem
Gavin Abo
gsabo at crimson.ua.edu
Fri Jun 15 03:16:47 CEST 2018
Prof. Blaha,
For WIEN2k_18, please check SRC_joint/joint.f to see if the following
problem in WIEN2k 17.1 has been fixed.
When running "x joint -up" for an XCMD calculation, the following error
appears:
forrtl: severe (64): input conversion error, unit 4, file
/home/username/wiendata/testXMCD/testXMCD.weightup
Image PC Routine Line
Source
joint 00000000005401DE Unknown Unknown Unknown
joint 000000000053EC76 Unknown Unknown Unknown
joint 0000000000471112 Unknown Unknown Unknown
joint 0000000000437DBC Unknown Unknown Unknown
joint 00000000004372DC Unknown Unknown Unknown
joint 0000000000452ECD Unknown Unknown Unknown
joint 0000000000450798 Unknown Unknown Unknown
joint 0000000000414FA7 MAIN__ 191 joint.f
joint 000000000040814C Unknown Unknown Unknown
libc.so.6 00002B87BB7C6830 Unknown Unknown Unknown
joint 0000000000408049 Unknown Unknown Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command /home/username/WIEN2k/joint upjoint.def failed
I think you mentioned before that the weight file format from lapw2
changed [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15715.html
].
I believe the fix is as simple as:
xmcd=1
READ(4,*) <- Just find and remove this line in joint.f.
READ(4,8091) EEFFE
Thanks,
Gavin
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