hi,
I was confused by the xyz coordinates in ACF.dat. My POSCAR is as follow:
au
1.000000000000000
6.2583299284801890 -6.2583307618273980 0.0000000000000020
6.2583299284801890 -0.0000008333471520 -6.2583307618273370
13.4098263227628200 13.4098245371363100 13.4098227515102800
Au
36
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
0.0000000000000000 0.3333333333333357 0.0000000000000000 F F F
0.0000000000000000 0.6666666666666643 0.0000000000000000 F F F
0.3333333333333357 0.0000000000000000 0.0000000000000000 F F F
0.3333333333333357 0.3333333333333357 0.0000000000000000 F F F
0.3333333333333357 0.6666666666666643 0.0000000000000000 F F F
0.6666666666666643 0.0000000000000000 0.0000000000000000 F F F
0.6666666666666643 0.3333333333333357 0.0000000000000000 F F F
0.6666666666666643 0.6666666666666643 0.0000000000000000 F F F
0.2222222222222214 0.2222222222222214 0.1037105349775018 F F F
0.2222222222222214 0.5555555555555571 0.1037105349775018 F F F
0.2222222222222214 0.8888888888888857 0.1037105349775018 F F F
0.5555555555555571 0.2222222222222214 0.1037105349775018 F F F
0.5555555555555571 0.5555555555555571 0.1037105349775018 F F F
0.5555555555555571 0.8888888888888857 0.1037105349775018 F F F
0.8888888888888928 0.2222222222222214 0.1037105349775018 F F F
0.8888888888888928 0.5555555555555571 0.1037105349775018 F F F
0.8888888888888928 0.8888888888888857 0.1037105349775018 F F F
0.0000000000000000 0.0000000000000000 0.3110688157678220 T T T
0.0000000000000000 0.3333333333333357 0.3110688157678220 T T T
0.0000000000000000 0.6666666666666643 0.3110688157678220 T T T
0.3333333333333357 0.0000000000000000 0.3110688157678220 T T T
0.3333333333333357 0.3333333333333357 0.3110688157678220 T T T
0.3333333333333357 0.6666666666666643 0.3110688157678220 T T T
0.6666666666666643 0.0000000000000000 0.3110688157678220 T T T
0.6666666666666643 0.3333333333333357 0.3110688157678220 T T T
0.6666666666666643 0.6666666666666643 0.3110688157678220 T T T
0.1111111111111143 0.1111111111111143 0.2068476542045270 T T T
0.1111111111111143 0.4444444444444429 0.2068476542045270 T T T
0.1111111111111143 0.7777777777777786 0.2068476542045270 T T T
0.4444444444444429 0.1111111111111143 0.2068476542045270 T T T
0.4444444444444429 0.4444444444444429 0.2068476542045270 T T T
0.4444444444444429 0.7777777777777786 0.2068476542045270 T T T
0.7777777777777786 0.1111111111111143 0.2068476542045270 T T T
0.7777777777777786 0.4444444444444429 0.2068476542045270 T T T
0.7777777777777786 0.7777777777777786 0.2068476542045270 T T T
IN the ACF.dat the coordinate is converted into xyz form. But it is not consistent with that in POSCAR obviously. Pls give some suggestions. Thanks very much!
1 0.0000 0.0000 0.0000 11.0316 1.4060 67.0398
2 2.0861 0.0000 -2.0861 11.0316 1.4060 69.9691
3 4.1722 0.0000 -4.1722 11.0316 1.4060 67.8422
4 2.0861 -2.0861 0.0000 11.0316 1.4060 68.7154
5 4.1722 -2.0861 -2.0861 11.0316 1.4060 71.8633
6 6.2583 -2.0861 -4.1722 11.0316 1.4060 73.3345
7 4.1722 -4.1722 0.0000 11.0316 1.4060 68.1250
8 6.2583 -4.1722 -2.0861 11.0316 1.4060 67.4573
9 8.3444 -4.1722 -4.1722 11.0316 1.4060 69.1446
10 4.1722 0.0000 0.0000 10.9644 1.3863 18.0171
11 6.2583 0.0000 -2.0861 10.9644 1.3863 18.0171
12 8.3444 0.0000 -4.1722 10.9644 1.3863 18.0171
13 6.2583 -2.0861 0.0000 10.9583 1.3863 17.9818
14 8.3445 -2.0861 -2.0861 10.9583 1.3863 17.9818
15 10.4306 -2.0861 -4.1722 10.9583 1.3863 17.9818
16 8.3444 -4.1722 0.0000 10.9792 1.3863 18.1031
17 10.4306 -4.1722 -2.0861 10.9792 1.3863 18.1031
18 12.5167 -4.1722 -4.1722 10.9792 1.3863 18.1031
19 4.1714 4.1714 4.1714 11.0295 1.4057 67.8019
20 6.2575 4.1714 2.0853 11.0295 1.4057 69.0878
21 8.3436 4.1714 -0.0008 11.0295 1.4057 69.0868
22 6.2575 2.0853 4.1714 11.0316 1.4057 69.8959
23 8.3436 2.0853 2.0853 11.0316 1.4057 69.9827
24 10.4297 2.0853 -0.0008 11.0316 1.4057 69.9221
25 8.3436 -0.0008 4.1714 11.0338 1.4057 69.9588
26 10.4297 -0.0008 2.0853 11.0338 1.4057 71.3899
27 12.5158 -0.0008 -0.0008 11.0338 1.4057 69.9588
28 4.1645 2.0784 2.0784 10.9695 1.3889 18.0860
29 6.2506 2.0784 -0.0077 10.9695 1.3889 18.0860
30 8.3368 2.0784 -2.0938 10.9695 1.3889 18.0860
31 6.2506 -0.0077 2.0784 10.9664 1.3889 18.0678
32 8.3368 -0.0077 -0.0077 10.9664 1.3890 18.0678
33 10.4229 -0.0077 -2.0938 10.9664 1.3889 18.0678
34 8.3368 -2.0938 2.0784 10.9726 1.3889 18.1042
35 10.4229 -2.0938 -0.0077 10.9726 1.3889 18.1042
36 12.5090 -2.0938 -2.0938 10.9726 1.3889 18.1042
problem with the xyz coordinates in ACF.dat
Moderator: moderators
-
dingmingcui
- Posts: 1
- Joined: Tue Nov 15, 2011 1:36 pm
Re: problem with the xyz coordinates in ACF.dat
Hi,I think the ACE.dat file may give the coordinates in the Cartesian coordinate .
Re: problem with the xyz coordinates in ACF.dat
Yes, I know it is cartesian coordinates. Pls see the coordinates of Z of 1~9 atom in POSCAR and ACF.dat; in POSCAR they are all same and zero, but they are different in ACF.dat. After the change from direct to cartesian coordinates, the Z coordinates will not change. So what is the situation? Many thanks!
Re: problem with the xyz coordinates in ACF.dat
The 3rd column does not correspond to Z in direct coordinates; it corresponds to the component of the 3rd basis vector.
The 2nd basis vector also has a component along Z, which is why you see the non-zero Z components in the Cartesian positions for atoms 1-9.
The 2nd basis vector also has a component along Z, which is why you see the non-zero Z components in the Cartesian positions for atoms 1-9.