[Pw_forum] "Found additional translation"
Gabriele Sclauzero
sclauzer at sissa.it
Tue Feb 3 09:34:23 CET 2009
Green Power wrote:
> Dear PWscf user,
> In my outfile, there appear several lines like "Found additional
> translation: 0.0000 0.5000 -0.5000". Does it mean a supercell in
> my input?
It should mean exactly that in my knowledge.
> But I directly use the fractional coordinates of cif file from
> CSD.
I don't know if this format can be feed directly to pw input.
> My system is orthorhombic S8 (Fddd), and atomic postions in the
> input is as follows. Could you give my any suggestions? Thanks.
Try to give a look to your system with Xcrysden. You can feed it directly with the pw
input like this
xcrysden --pwi yourinputfile
Please provide affiliation for the next posts, since this is the netiquette of this Forum.
Thaks
Bests,
GS
> Tian
>
> ATOMIC_POSITIONS {crystal}
> S 0.8558 0.9527 -0.0485
> S 0.7073 0.9798 0.0041
> S 0.7842 1.0302 0.0762
> S 0.786 0.9077 0.1295
> S 0.8942 0.7973 -0.0485
> S 0.964 0.8423 0.1295
> S 1.0427 0.7702 0.0041
> S 0.9658 0.7198 0.0762
> S 0.8558 0.4527 0.4515
> S 0.7073 0.4798 0.5041
> S 0.7842 0.5302 0.5762
> S 0.786 0.4077 0.6295
> S 0.8942 0.2973 0.4515
> S 0.964 0.3423 0.6295
> S 1.0427 0.2702 0.5041
> S 0.9658 0.2198 0.5762
> S 0.3558 0.9527 0.4515
> S 0.2073 0.9798 0.5041
> S 0.2842 1.0302 0.5762
> S 0.286 0.9077 0.6295
> S 0.3942 0.7973 0.4515
> S 0.464 0.8423 0.6295
> S 0.5427 0.7702 0.5041
> S 0.4658 0.7198 0.5762
> S 0.3558 0.4527 -0.0485
> S 0.2073 0.4798 0.0041
> S 0.2842 0.5302 0.0762
> S 0.286 0.4077 0.1295
> S 0.3942 0.2973 -0.0485
> S 0.464 0.3423 0.1295
> S 0.5427 0.2702 0.0041
> S 0.4658 0.2198 0.0762
> S 0.1442 0.2027 0.2015
> S 0.2927 0.2298 0.2541
> S 0.2158 0.2802 0.3262
> S 0.214 0.1577 0.3795
> S 0.1058 0.0473 0.2015
> S 0.036 0.0923 0.3795
> S -0.0427 0.0202 0.2541
> S 0.0342 -0.0302 0.3262
> S 0.1442 0.7027 0.7015
> S 0.2927 0.7298 0.7541
> S 0.2158 0.7802 0.8262
> S 0.214 0.6577 0.8795
> S 0.1058 0.5473 0.7015
> S 0.036 0.5923 0.8795
> S -0.0427 0.5202 0.7541
> S 0.0342 0.4698 0.8262
> S 0.6442 0.2027 0.7015
> S 0.7927 0.2298 0.7541
> S 0.7158 0.2802 0.8262
> S 0.714 0.1577 0.8795
> S 0.6058 0.0473 0.7015
> S 0.536 0.0923 0.8795
> S 0.4573 0.0202 0.7541
> S 0.5342 -0.0302 0.8262
> S 0.6442 0.7027 0.2015
> S 0.7927 0.7298 0.2541
> S 0.7158 0.7802 0.3262
> S 0.714 0.6577 0.3795
> S 0.6058 0.5473 0.2015
> S 0.536 0.5923 0.3795
> S 0.4573 0.5202 0.2541
> S 0.5342 0.4698 0.3262
> S 0.1442 0.0473 1.0485
> S 0.2927 0.0202 0.9959
> S 0.2158 -0.0302 0.9238
> S 0.214 0.0923 0.8705
> S 0.1058 0.2027 1.0485
> S 0.036 0.1577 0.8705
> S -0.0427 0.2298 0.9959
> S 0.0342 0.2802 0.9238
> S 0.1442 0.5473 0.5485
> S 0.2927 0.5202 0.4959
> S 0.2158 0.4698 0.4238
> S 0.214 0.5923 0.3705
> S 0.1058 0.7027 0.5485
> S 0.036 0.6577 0.3705
> S -0.0427 0.7298 0.4959
> S 0.0342 0.7802 0.4238
> S 0.6442 0.0473 0.5485
> S 0.7927 0.0202 0.4959
> S 0.7158 -0.0302 0.4238
> S 0.714 0.0923 0.3705
> S 0.6058 0.2027 0.5485
> S 0.536 0.1577 0.3705
> S 0.4573 0.2298 0.4959
> S 0.5342 0.2802 0.4238
> S 0.6442 0.5473 1.0485
> S 0.7927 0.5202 0.9959
> S 0.7158 0.4698 0.9238
> S 0.714 0.5923 0.8705
> S 0.6058 0.7027 1.0485
> S 0.536 0.6577 0.8705
> S 0.4573 0.7298 0.9959
> S 0.5342 0.7802 0.9238
> S 0.8558 0.7973 0.7985
> S 0.7073 0.7702 0.7459
> S 0.7842 0.7198 0.6738
> S 0.786 0.8423 0.6205
> S 0.8942 0.9527 0.7985
> S 0.964 0.9077 0.6205
> S 1.0427 0.9798 0.7459
> S 0.9658 1.0302 0.6738
>
>
>
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--
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| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
| via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511 |
| skype: gurlonotturno |
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