[xcrysden] Fermi surface and pwscf

[Jesse Noffsinger]

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Hello,
I was looking through the archives and there seems to be some information
about using PWSCF output to construct a fermi surface in XCrysden, but the
information appears to be incomplete.  I am attempting to construct my own
BXSF file and have had success in getting XCrysden to plot something -- but
I'm pretty sure it's not a good something.
My two questions are:
1) Is the grid of points in cartesian coordinates or along the primitive
vectors? (your example is a sc structure, so it's hard to tell)
2) When I tell pwscf to calculate a 20x20x20 grid I get 4000 pts (so 1/2 of
what I should).  I know this isn't your area, but maybe you've had
experience with this -- where do I get the rest of the points?
Thank you
Jesse Noffsinger
University of California, Berkeley

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Hello,<br>I was looking through the archives and there seems to be some information about using PWSCF output to construct a fermi surface in XCrysden, but the information appears to be incomplete.&nbsp; I am attempting to construct my own BXSF file and have had success in getting XCrysden to plot something -- but I'm pretty sure it's not a good something.
<br>My two questions are: <br>1) Is the grid of points in cartesian coordinates or along the primitive vectors? (your example is a sc structure, so it's hard to tell)<br>2) When I tell pwscf to calculate a 20x20x20 grid I get 4000 pts (so 1/2 of what I should).&nbsp; I know this isn't your area, but maybe you've had experience with this -- where do I get the rest of the points?
<br>Thank you<br>Jesse Noffsinger<br>University of California, Berkeley<br>

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