Why is VASP changing my lattice vectors and how to avoid it.
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Why is VASP changing my lattice vectors and how to avoid it.
Dear all,
I find that when I am trying to do a Berry phase calculation within the HSE06 scheme, VASP changes my lattice vectors. That is, I have a ZB primitive unit cell as input
LATTYP: Found a face centered cubic cell.
ALAT = 4.3637300000
Lattice vectors:
A1 = ( 0.0000000000, 2.1818650000, 2.1818650000)
A2 = ( 2.1818650000, 0.0000000000, 2.1818650000)
A3 = ( 2.1818650000, 2.1818650000, 0.0000000000)
But for the Berry phase HSE06 calculation VASP does the following to my cell
LATTYP: Found a base centered monoclinic cell.
ALAT = 5.3444559376
B/A-ratio = 0.5773502692
C/A-ratio = 0.8164965830
COS(beta) = -0.7070714241
Lattice vectors:
A1 = ( 2.1818650000, 0.0000000000, 2.1818650000)
A2 = ( 2.1818650000, 2.1818650000, 0.0000000000)
A3 = ( -4.3637300000, 0.0002181865, 0.0002181865)
This changes the geometry of the cell and reduces the symmetry! How can I avoid it?
I find that when I am trying to do a Berry phase calculation within the HSE06 scheme, VASP changes my lattice vectors. That is, I have a ZB primitive unit cell as input
LATTYP: Found a face centered cubic cell.
ALAT = 4.3637300000
Lattice vectors:
A1 = ( 0.0000000000, 2.1818650000, 2.1818650000)
A2 = ( 2.1818650000, 0.0000000000, 2.1818650000)
A3 = ( 2.1818650000, 2.1818650000, 0.0000000000)
But for the Berry phase HSE06 calculation VASP does the following to my cell
LATTYP: Found a base centered monoclinic cell.
ALAT = 5.3444559376
B/A-ratio = 0.5773502692
C/A-ratio = 0.8164965830
COS(beta) = -0.7070714241
Lattice vectors:
A1 = ( 2.1818650000, 0.0000000000, 2.1818650000)
A2 = ( 2.1818650000, 2.1818650000, 0.0000000000)
A3 = ( -4.3637300000, 0.0002181865, 0.0002181865)
This changes the geometry of the cell and reduces the symmetry! How can I avoid it?
Last edited by hipertrofia on Thu Mar 08, 2012 7:28 pm, edited 1 time in total.
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Re: Why is VASP changing my lattice vectors and how to avoid it.
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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