[Pw_forum] rdiaghg in pw.x -- NEB

[aaron at chips.ncsu.edu]

Hi ,

I am reporting that it seems I was able to solve this problem I was
having by reducing the ds parameter under the namelist IONS.

>From INPUT_PW:

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.
> 
> 
>