Recent content by abode harry

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    How Do Atomic Positions of Iron (BCC) Change with Increasing Atom Numbers?

    atomic position this is my input file. but my output is giving me error.overlap of 4 and 5.i don't know if my coordinates are wrong.pls, could you help on how to determine the correct atomic positions &control calculation='scf' restart_mode='from_scratch', pseudo_dir =...
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    How Do Atomic Positions of Iron (BCC) Change with Increasing Atom Numbers?

    this is my input file. but my output is giving me error.overlap of 4 and 5 &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/cygdrive/c/cygwin/espresso-4.2.1/pseudo/', outdir='/home/ABODE HARRY/tmp/', prefix='fe' / &system ibrav = 3, celldm(1)...
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    How Do Atomic Positions of Iron (BCC) Change with Increasing Atom Numbers?

    the lattice constant for iron is 2.863 angstrom. orientation of the lattice, 100,010,001,111,110,101,011
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    How Do Atomic Positions of Iron (BCC) Change with Increasing Atom Numbers?

    thanks for the reply, but my question has not been answered .am trying to use quantum espresso to determine surface energy of iron.to do this, i need to increase the number of slab or layers. i need to know how to increase the atomic position, when increasing the layers.Please,i need someone to...
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    How Do Atomic Positions of Iron (BCC) Change with Increasing Atom Numbers?

    how do i determine the different atomic positions of iron (bcc) as the number of atom increases.
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