Hi, the following POSCAR is taken from the paper (https://arxiv.org/pdf/2308.01135.pdf) but neither i can visualize it or run it. It seems there is some problem in POSCAR. Can you help in it?
#relaxed POSCAR with U = 2.0 eV
#Cu doped Pb oxyapatite
1.00000
9.79999 -0.00000 0.00000
-4.89999 8.48705 0.00000
0.00000 0.00000 7.34064
Cu Pb P O
1 9 6 25
Direct
0.66666 0.33333 0.00405
0.33333 0.66666 0.01182
0.66666 0.33333 0.50096
0.33333 0.66666 0.49765
0.25232 0.00244 0.75895
0.75011 0.74767 0.75895
0.99755 0.24988 0.75895
0.77014 -0.00061 0.25803
0.22924 0.22985 0.25803
0.00061 0.77075 0.25803
0.01370 0.62211 0.75877
0.60840 0.98629 0.75877
0.62559 0.59257 0.23124
0.96697 0.37440 0.23124
0.40742 0.03302 0.23124
0.37788 0.39159 0.75877
0.47987 0.31050 0.76373
0.68949 0.16936 0.76373
0.83063 0.52012 0.76373
0.48480 0.57574 0.77904
0.42425 0.90905 0.77904
0.09094 0.51519 0.77904
0.49337 0.63591 0.25386
0.36408 0.85746 0.25386
0.14253 0.50662 0.25386
0.55291 0.41894 0.16625
0.58105 0.13397 0.16625
0.86602 0.44708 0.16625
0.29256 0.04365 0.09124
0.95634 0.24891 0.09124
0.75108 0.70743 0.09124
0.66906 0.92263 0.91471
0.07736 0.74643 0.91471
0.25356 0.33093 0.91471
0.63912 0.92272 0.57806
0.38347 0.09745 0.41621
0.07727 0.71640 0.57806
0.90254 0.28601 0.41621
0.28359 0.36087 0.57806
0.71398 0.61652 0.41621
0.00000 0.00000 0.32508
Issue in POSCAR
Moderators: Global Moderator, Moderator
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- Full Member
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Re: Issue in POSCAR
Probably because there are two comment lines at the beginning. There should be only 1 line. Can you visualize it now?
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- Newbie
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Re: Issue in POSCAR
thanks, it worked