Commit 7b296e1e authored by Gregor Michalicek's avatar Gregor Michalicek

Correct new atom positions in relaxation step

The atom positions were wrong because the array zat in
force/geo.f90 was not initialized.
parent 30a3f7ef
......@@ -104,8 +104,14 @@ CONTAINS
input=input_in
atoms_new=atoms
istep0 = 0
xold = 0.0
y = 0.0
h= 0.0
na = 1
DO i = 1,atoms_new%ntype
zat(i)=real(atoms%nz(i))
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))
......@@ -135,6 +141,7 @@ CONTAINS
CALL bfgs(atoms%ntype,istep,istep0,forcetot,&
& zat,input%xa,input%thetad,input%epsdisp,input%epsforce,tote,&
& xold,y,h,tau0, lconv)
IF (lconv) THEN
WRITE (6,'(a)') "Des woars!"
CALL juDFT_end(" GEO Des woars ", 1) ! The 1 is temporarily. Should be mpi%irank.
......
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