selective dynamic switchs not working

Message

mgrumski · #1 Post by **mgrumski** » Fri Dec 16, 2011 3:15 am

Greetings,
I am pretty sure this is me, but I have asked quite a few folks and have tried just small cells to get selective dynamices to work. I looked through the online document and I am still at a loss. I am attempting to run a surface calcualtion and only have the surface atoms move in one direction. My POSCAR is below, but when I run the simulation, I keep seeing all of the atoms move. Please advise if there is something wrong w/ this.

surface structure
5.49031026300000
0.8130160445569923 -0.4759775425954432 0.1331323098284529
-0.0000385071237870 0.9518629671098479 -0.0001019653202552
-0.7755199390950026 0.0004473566539057 5.1824933156390278
12 12
Selective
Direct
0.9883281797920261 0.9956990481984128 0.4985668424085063 F F F
0.6576143848862835 0.3282518142084080 0.4563559390787135 F F F
0.3244799238022647 0.6629348688350273 0.4563438404124117 F F F
0.9963465172880450 0.9985347561259258 0.3996543866390626 F F F
0.6647262853190671 0.3320500511727607 0.3514710943640072 F F F
0.3314736740788489 0.6650637755824503 0.3514295397469759 F F F
1.0012748359641785 1.0007078423718230 0.2987853347807427 F F F
0.6728583933898141 0.3360103999018023 0.2490892459800387 F F F
0.3393254164181456 0.6692626944212022 0.2490638331572401 F F F
0.0125742614167858 0.0066254759441863 0.1978378340062789 F F F
0.6831870331314481 0.3423768415074487 0.1487524860841453 F F T
0.3505788082921463 0.6751678652807631 0.1487806458084628 F F T
0.3596256442308647 0.9936644695373460 0.4983730472124404 F F F
0.9869974090865219 0.3674016830523800 0.4982533960470161 F F F
0.6167004397179207 0.6232435868271073 0.4976305422233999 F F F
0.3862943003644737 0.9969125843658255 0.4014808638061302 F F F
0.9947540968145583 0.3881721407615153 0.4013397483455291 F F F
0.6058620079071734 0.6077769007967284 0.4011477985258995 F F F
0.3926322396544207 0.9999699731347318 0.2999568835444065 F F F
0.0009704657370338 0.3920609662741151 0.2997748218867398 F F F
0.6094866148061086 0.6084756942808890 0.2996216482623085 F F F
0.4048313498569489 0.0056246593351067 0.1989844564308233 F F T
0.0115540133485307 0.3983280820251766 0.1986833418106903 F F T
0.6197237046964189 0.6139838260588814 0.1986224294380165 F F T

#2 Post by **admin** » Fri Dec 16, 2011 12:00 pm

Your POSCAR is error-free. Only atoms 11, 12, 22, 23, 24 move in the z-direction.