Dear Users
I´d like to apply a restrict geometry optimization considering the atom 1 and
atom 2 form an angle of 45 graus and fix it. Using the constr.f file tha
calculation not converge.
I am using the file contr.f
subroutine constr( cell, na, isa, amass, xa, stress, fa )
c real*8 cell(3,3) : input lattice vectors (Bohr)
c integer na : input number of atoms
c integer isa(na) : input species indexes
c real*8 amass(na) : input atomic masses
c real*8 xa(3,na) : input atomic cartesian coordinates (Bohr)
c real*8 stress( 3,3) : input/output stress tensor (Ry/Bohr**3)
c real*8 fa(3,na) : input/output atomic forces (Ry/Bohr)
c integer ntcon : output total number of position constraints
c imposed in this routine
integer na, isa(na), ntcon
double precision amass(na), cell(3,3), fa(3,na),
. stress(3,3), xa(3,na), fz
fxy1 = (fa(1,1) + fa(2,1))/2.
fxy2 = (fa(1,2) + fa(2,2))/2.
fa(1,1) = fxy1
fa(2,1) = fxy1
fa(1,2) = fxy2
fa(2,2) = fxy2
ntcon=2
end
best regards
luis
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