Comment on total-energy calculations of solid H, Li, Na, K, Rb, and Cs. (Reannouncement with new availability information)
Technical Report
·
OSTI ID:177462
The presentation of recent augmented-plane-wave calculations of alkali-metal equilibrium crystal structures by Sigalas et al. ignored what is known from both non-muffin-tin- (all-electron and pseudopotential) and muffin-tin-orbital calculations about the ground-state symmetry of those metals, and in some instances contradicted it. To illustrate the problem the authors give a thorough summary of the situation in Li, with brief remarks on other systems.
- Research Organization:
- Florida Univ., Gainesville, FL (United States). Quantum Theory Project
- OSTI ID:
- 177462
- Report Number(s):
- AD-A--254223/1/XAB; CNN: Contract DAAL03-91-G-0119
- Country of Publication:
- United States
- Language:
- English
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