QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Heinz on May 18, 2014, 20:52

Title: Siesta coordinates to import into VNL
Post by: Heinz on May 18, 2014, 20:52

Hello,

I'm trying VNL and ATK. I got the following atomic coordinates from one of my friends (related to a functionalized graphene). These are cartesian coordinates from Siesta program. I tried to import into VNL but no success. Could you please help me?

The coordinates are:

0.01483081 -0.00742221 0.14682416 1 C 1
-0.85349256 0.49769778 0.00387142 1 C 2
-0.85405403 -0.50039182 -0.04330053 1 C 3
-0.00024646 1.00829486 0.04551959 1 C 4
0.56126433 0.00480596 -0.14561040 1 C 5
-0.29394182 0.50774182 0.03681364 1 C 6
-0.29496101 -0.51140389 -0.00678658 1 C 7
0.57574494 -1.01019615 -0.04346567 1 C 8
0.42304635 0.02267319 -0.70870169 2 O 9
0.70611448 -0.18549126 -0.90057901 3 H 10
0.15239408 -0.02837404 0.71003107 2 O 11
-0.12867698 0.18179787 0.90247868 3 H 12

Title: Re: Siesta coordinates to import into VNL
Post by: Anders Blom on May 19, 2014, 00:13

Shift the columns around so the element is first, and remove the integer numbers. Then add two lines at the top to turn into into XYZ format, then save as structure.xyz and import in VNL.