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The method that I am following in creating a hexagonal lattice POSCAR file is by downloading it from https://materialsproject.org/ website. Now, I want to learn how to create it manually starting from given information in an article. Could someone of you give me a detailed method to do that? Please be detailed and thank you in advance for devoting time to read and answer this question.

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You can use the software VESTA to create the structure as mentioned here and export the structure to POSCAR

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  • $\begingroup$ Thank you sir, your answer is very useful. Could explain to me what is Ueq? And what are the key words to search for atomic coordinates of a given material? $\endgroup$ – Chi Kou Jul 28 '20 at 13:55
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    $\begingroup$ Its the displacement parameter. mattermodeling.stackexchange.com/q/426/88 $\endgroup$ – Thomas Jul 28 '20 at 14:34
  • $\begingroup$ What about how to find atomic coordinates ? And those tables shown in your mentionned post? $\endgroup$ – Chi Kou Jul 28 '20 at 14:37
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    $\begingroup$ @ChiKou. You should look whether its available in literature. Or as an alternative this post might be useful $\endgroup$ – Thomas Jul 28 '20 at 14:41

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