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From: |
Jan Fikar <fikar@...6994...> |

Date: |
Fri, 14 Jul 2017 10:46:44 +0200 |

Hello,

variable firstsecond equal ${a}*(1+sqrt(3)/2)/2 variable secondthird equal ${a}*(1+sqrt(2))/2 variable thirdfourth equal ${a}*(sqrt(11)/2+sqrt(2))/2 variable fourthfirth equal ${a}*(sqrt(11)/2+sqrt(3))/2 compute mycoord alu coord/atom ${firstsecond} #1nn bcc=8 compute mycoord2 alu coord/atom ${secondthird} #2nn bcc=6 compute mycoord3 alu coord/atom ${thirdfourth} #3nn bcc=12 compute mycoord4 alu coord/atom ${fourthfirth} #4nn bcc=24 compute sumcoord alu reduce sum c_mycoord compute sumcoord2 alu reduce sum c_mycoord2 compute sumcoord3 alu reduce sum c_mycoord3 compute sumcoord4 alu reduce sum c_mycoord4 Best regards, Jan

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