Dear: I want to use AtomicCoordinatesOrigin to check egg box effect. I typed the parameter like below: %block AtomicCoordinatesOrigin 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 0.014 0.000 0.000 0.020 0.000 0.000 0.027 0.000 0.000 0.034 0.000 0.000 0.041 0.000 0.000 0.050 0.000 0.000 0.055 0.000 0.000 0.062 0.000 0.000 0.068 0.000 0.000 0.075 0.000 0.000 0.082 0.000 0.000 0.089 0.000 0.000 0.096 0.000 0.000 0.103 0.000 0.000 0.109 %endblock AtomicCoordinatesOrigin
0.007 is set by the reason that my system in z direction = 2.624, and when I set MeshCutoff = 200 Ry, the number of grid in z direction is 24, we set 16 steps in z direction, then we have 2.624/24/16=0.007 I want to get the force and energy from every step. but the siesta calculation just behave like I did not set the block AtomicCoordinatesOrigin I have set MD.UseSaveXV = F is there any other parameter that I should set or how do I submit the calculation job to get the force and energy vs every step to check egg box? Any suggestion is welcome. Thanks! -- Best Regards 邱芳瑜 Chiu Fang Yu
