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Contents
Contents
CP
User's Guide (v. 6.6)
(only partially updated)
Contents
1 Introduction
2 Compilation
3 Input data
3.1 Data files
3.2 Format of arrays containing charge density, potential, etc.
4 Using
CP
4.1 Reaching the electronic ground state
4.2 Relax the system
4.3 CP dynamics
4.3.0.1 Varying the temperature
4.3.0.2 Nose thermostat for electrons
4.4 Advanced usage
4.4.1 Self-interaction Correction
4.4.2 ensemble-DFT
4.4.3 Free-energy surface calculations
4.4.4 Treatment of USPPs
4.4.5 Hybrid functional calculations using maximally localized Wannier functions
5 Performances
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