atat-mirror/glue/qe/example/README

6 lines
395 B
Plaintext
Raw Permalink Normal View History

2023-08-31 20:30:18 +02:00
This example is for the test of the interface between ATAT and Quantum-ESPRESSO code using Mo-W binary alloy in BCC structure.
LDA-PZ is used as xc-functional and pseudo-potentials are generated in Goedecker/Hartwigsen/Hutter/Teter scheme. (ref.: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996))
The data and figures shown in "Result" directory are not the final converged results of calculation.