nonmagentic system gives different energy when doing spin polarized calculations.
Posted: Tue May 01, 2007 8:35 pm
Using Vasp 4.6.31 calculating a seven layer thick 1x1 Tungsten(100) surface.
Setting:
ISPIN = 2
VOSKOWN = 1
I get -82.65 eV for total energy and mag= 0.0000
For non spin polarized calculations I get -85.51 eV.
This should be the same total energy, because the system is not magnetic.
To further complicated matters I had previously done the calculation with vasp 4.5.7 and with and without the spin flags I got -85.51 eV. Using Vasp 4.5.8 with and without the spin flags I got -82.65 eV
<span class='smallblacktext'>[ Edited ]</span>
Setting:
ISPIN = 2
VOSKOWN = 1
I get -82.65 eV for total energy and mag= 0.0000
For non spin polarized calculations I get -85.51 eV.
This should be the same total energy, because the system is not magnetic.
To further complicated matters I had previously done the calculation with vasp 4.5.7 and with and without the spin flags I got -85.51 eV. Using Vasp 4.5.8 with and without the spin flags I got -82.65 eV
<span class='smallblacktext'>[ Edited ]</span>