Commit 1b4c0c8b authored by Gregor Michalicek's avatar Gregor Michalicek

Corrected atom positions in geo.f90 by using atoms%pos

The old code is not yet commented out, the result is just overwritten.
parent 1e25f5e8
......@@ -108,9 +108,11 @@ CONTAINS
IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3)
tau0_i(:,i) = atoms_new%taual(:,na)
tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i))
tau0(:,i)=atoms%pos(:,na)
na = na + atoms_new%neq(i)
END DO
CALL bfgs0(atoms%ntype, istep0,xold,y,h)
DO itype=1,atoms%ntype
......
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