[Wien] symmetso failed to initialize in Hematite job after running eece

[Francisco Garcia]

Dear Prof. Blaha,

There seems to be a bug in WIEN2k 12 when I try to run an SO
calculation after first running an EECE calculation on Hematite.
Basically this is the problem:

Step 1---->run a usual DFT (non-SO) calculation [runsp_lapw –i 100 –ec
0.00001 –cc 0.0001]
Step 2----->continue step 1 with a EECE calculation (25% HYBR)
[runsp_lapw –i 100 –ec 0.00001 –cc 0.0001 -eece]
Step 3----->initso_lapw with the intent of continuing step 2 with SO
correction [runsp_lapw –i 100 –ec 0.00001 –cc 0.0001 –eece -so]

The problem is that initso_lapw in step 3 gives an error when symmetso
is called. Apparently, the problem arises from the routines inorbch
and vorbch called in lines 421 and 422 in symso.f in SRC_symmetso.

inorbch.f reads in case.inorb (unit 31) commencing from lines 17--31.
However, there is a problem reading line 25. Similarly, vorbch.f reads
case.vorbdn (unit 32) and case.vorbup (unit 33) from lines 18-29 but
there is a problem reading line 22.

It appears that both subroutines try to read U and J (akin to a DFT+U
input) but only U (or perhaps only J) is present in the input file.
Upon commenting out  inorbch and vorbch in symso.f  (lines 421, 422)
and recompiling, the problem goes away and symmetso runs fine during
the SO initialization but I want to be certain that it this was done
right.

I was wondering if you could look into the matter and suggest a
potential patch which could be used to temporarily alleviate this
problem.

Thanks!