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QE Maillist
QE Maillist
12:57 AM
users: [QE-users] pwscf, dielectric function and q-points
posted on March 05, 2023

2023/03/05 -- KRISHNENDU MUKHERJEE

 
 
20 hours later…
Camilla
Camilla
9:26 PM
@Earman Thank you. Can you check my comment to your answer please?
 
Earman
Earman
9:42 PM
@Camilla sure, I replied there
Did my comment help?
@Camilla By the way, I think you should check on the different ibrav values and their corresponding lattice vectors if you haven't already.
Since your ibrav=1 (simple cubic), the lattice vectors are the usual Cartesian basis vectors. That's why you only need the diagonal elements. But let's say you have an FCC or an HCP structure, then the non-diagonal values will be non-zero and you need those values too!
For example, this is an example with ibrav=4
```
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.633000 )
``` To understand what it means you need to check QE documentation and you will see that the lattice vectors are defined as: v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a)
Hope it helps
 

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