Commit JT 042919

- corrections Axel 1
2019-04-29 08:08:56 -06:00
parent 0fac0e18d1
commit 0bb2e004ab
2 changed files with 14 additions and 6 deletions
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@ -618,10 +618,12 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction)
 	kx = 0.0;
 	ky = spiz;
 	kz = -spiy;
+	knormsq = ky*ky + kz*kz;
      } else if (spix*spix + spiz*spiz != 0.0) { // spin not along [010]
 	kx = -spiz;
 	ky = 0.0;
 	kz = spix;
+	knormsq = kx*kx + kz*kz;
      } else error->all(FLERR,"Incorrect initial rotation operation");
      rot_flag = 1;
    }