ds REAL ( default = 1.5D0 )
optimization step length ( Hartree atomic units )my ds is now: ds = 0.5D0, I was previously using the default and getting the error below. Thanks for your help, Aaron On Mon, 21 Feb 2005, Paolo Giannozzi wrote: > On Sunday 20 February 2005 21:15, aaron at chips.ncsu.edu wrote: > > > DPOTRF : 2538-2148 > > The matrix (ARG NO. 3) is not positive definite. > > The leading minor of order (205) has a nonpositive determinant. > > >
