One more problem is there, when i am saving the data in atoms and reopening
it, the Z co-ordinate of Ti site is getting changed from -0.125 to 0.875
automatically.
Regards
Madhusmita Sahoo,
SO/C,TFCS/SND/MSG(22171)
Indira Gandhi Centre for Atomic Research,
Kalpakkam, Tamilnadu
On 28 June 2014
On 06/28/2014 07:59 AM, madhusmita sahoo wrote:
One more problem is there, when i am saving the data in atoms and
reopening it, the Z co-ordinate of Ti site is getting changed from
-0.125 to 0.875 automatically.
That's not a problem. Those are the same coordinate.
I have tried the 64 bit
