Dear Chiu Fang Yu : 1. The block AtomicCoordinatesOrigin has 3 entries, not 3*(the number of your test calculations). In your example, I'd guess that Siesta reads the first three values and goes along with it. In order to try N values, you need to run N different calculations.
2. To be sure that Siesta digested the values you passed the way you intended, check the output file (that is useful anyway; nobody is so perfect to rule out possible misprints of keywords in the input file), or - in what concerns the coordinates - the .XV file. Best regards Andrei Postnikov > 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 >
