Comments (1)
In an attempt to investigate this further I went ahead and f90wrapped
the generateFullKpointList
and generateIrredKpointList
subroutines. To my surprise, when given the parent lattice and grid vectors directly from python, both subroutines now completely agree for all three cases above (when python is creating the grid vectors from the dual of a real space supercell). Which makes this seem more and more like a precision error since the only differences should be the number of digits passed into the code.
from kgridgen.
Related Issues (16)
- Unfolding a reduced list HOT 1
- VASP Error Outlier HOT 2
- Export full list, partitioned into orbits
- Error in symmetryReduceKpointList HOT 9
- Incorrect orbits determined for BCC lattice HOT 6
- Memory Leak in generateIrredKpointList HOT 2
- The driver should read in an input file
- STOP: Input matrix is linearly dependent HOT 2
- Consistent equality checks between subroutines. HOT 4
- Bug in python wrapper? HOT 1
- undefined reference problem HOT 2
- Error in k-point folding routine. HOT 10
- Eliminating the search within a sphere when mapping points to first Brillouin zone HOT 1
- Confusing comment and line of code in generateKpoints.f90 HOT 7
- Error when lattice vectors have negative determinant HOT 1
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from kgridgen.