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Issue in POSCAR

Posted: Wed Jan 10, 2024 6:47 am
by ahsan_javed
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

Re: Issue in POSCAR

Posted: Wed Jan 10, 2024 7:01 am
by marie-therese.huebsch
Probably because there are two comment lines at the beginning. There should be only 1 line. Can you visualize it now?

Re: Issue in POSCAR

Posted: Thu Jan 11, 2024 5:38 am
by ahsan_javed
thanks, it worked