Re: [Wien] Possible bug in SRC_lapw0/efg.f

2014-11-05 Thread Laurence Marks
It is a compiler bug of some sort, but I also think that piece of code is not completely safe. My version (which has an extra trap for TENS(1)=TENS(2)=TENS(3) and I think is safe) is: !...DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS) JMAX=1 ABSMAX=abs(TENS(1)) JMIN=1

Re: [Wien] Possible bug in SRC_lapw0/efg.f

2014-11-04 Thread Peter Blaha
I don't understand that. It can only be a compiler bug (due to optimization), where it executes the code AFTER the do-loop BEFORE it finishes the do-loop ??? (or you have values for TENS() which are gt. 100 or not defined, since the diagonalization in EIGEN3 went wrong and the test of "RES"

[Wien] Possible bug in SRC_lapw0/efg.f

2014-11-04 Thread Laurence Marks
I am getting a sigsev in efg.f with the version on the web (today). I think it is the trap for max/min values, so after !...DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS) ABSMAX=-1. ABSMIN=100. I added: ! JMAX=1 ABSMAX=abs(TENS(1)) JMIN=1