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? But I directly use the fractional coordinates of cif file from CSD.
My system is orthorhombic S8 (Fddd), and atomic postions in the input is as
follows. Could you give my any suggestions? Thanks.
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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