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atat-mirror/glue/qe/example
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Sofus Albert Høgsbro Rose 6ec52ad1b4
scrape(update): Retrieved 2023-08-31. 		2023-08-31 20:30:18 +02:00
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INPUT scrape(update): Retrieved 2023-08-31. 2023-08-31 20:30:18 +02:00
Result scrape(update): Retrieved 2023-08-31. 2023-08-31 20:30:18 +02:00
README scrape(update): Retrieved 2023-08-31. 2023-08-31 20:30:18 +02:00

README 

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.