[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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