Issue in POSCAR

Queries about input and output files, running specific calculations, etc.


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ahsan_javed
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Posts: 27
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Issue in POSCAR

#1 Post by ahsan_javed » Wed Jan 10, 2024 6:47 am

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

marie-therese.huebsch
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Joined: Tue Jan 19, 2021 12:01 am

Re: Issue in POSCAR

#2 Post by marie-therese.huebsch » Wed Jan 10, 2024 7:01 am

Probably because there are two comment lines at the beginning. There should be only 1 line. Can you visualize it now?

ahsan_javed
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Posts: 27
Joined: Mon Jun 27, 2022 11:37 am

Re: Issue in POSCAR

#3 Post by ahsan_javed » Thu Jan 11, 2024 5:38 am

thanks, it worked

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