Hi, Winfred,
I just tried you input file and I found you have three errors in you input file:
(1) You coordinates must not be {crystal}, see manual:
crystal : atomic positions are in crystal coordinates, i.e.
in relative coordinates of the primitive lattice vectors
This means crystal coordinates must be between 0 and 1.
(2) Your K_POINTS card should be: K_POINTS {automatic}
But you use: K_POINTS (automatic)
(3) Please remove the following lines:
pot_extrapolation = 'second order'
wfc_extrapolation = 'second order'
These parameters are for 'damp' algorithm of relaxation. But you are
using 'bfgs'. Please refer to the manual/
What's more, there are several extra blank lines somewhere in you
input file, I do not know how these will be handled, but remove them
if they are not necessary.
I suggest,
(1) Correct these errors and try it again;
(2) If it still crashes, provide the output whatever it come for
further discussion;
PS: I highly suggest you start from small K_POINTS, 4*4*4 is too
large, so you need quite a lot of memories. It may crash if memory
could not be allocated to the calculation. What's your hardware
configuration (Linux desktop or cluster? How much memory available? )
Xijun
On Wed, Sep 7, 2011 at 7:57 AM, Winfred Mulwa <mulwawinfred at gmail.com> wrote:
> ? Dear all,
>
> ??????? I have tried doing a vc-relax on the attached TiO2 rutile supercell,
> but the calculations stop after a few seconds without
> giving any error.? What might be the problem?
>
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