Hi all vasp users, I would like to know about the how the conversion from cartesian coordinates (in POSCAR) to direct coordinates (in CONTCAR) happens in vasp calculation. I have found few threads in this forum regarding this issue. But those are not satisfactory. I want to know the exact procedure of this conversion. We know that the direct to cartesian coordinates conversion should be like:
cartX = directX*Scale factor*A_X+directX*Scale factor*B_X+directX*Scale factor*C_X
etc.
But we also know that when we tried to do so from CONTCAR we did not get the converted cartesian value that we should get. So I am requesting you if any one can give me this knowledge It will be very helpful for me as well as for those who will search for it like me. Thanks in advance.
conversion from cartesian in poscar to direct in contcar
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leostorm10
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conversion from cartesian in poscar to direct in contcar
Last edited by leostorm10 on Thu Apr 05, 2012 9:21 am, edited 1 time in total.
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support_vasp
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Re: conversion from cartesian in poscar to direct in contcar
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP