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1 Introduction
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User's Guide for the
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User's Guide for the
Contents
1 Introduction
1.1 What can PWscf do
1.2 People
1.3 Terms of use
2 Compilation
3 Using PWscf
3.1 Input data
3.2 Data files
3.3 Electronic structure calculations
3.4 Optimization and dynamics
3.5 Direct interface with CASINO
4 Performances
4.1 Execution time
4.2 Memory requirements
4.3 File space requirements
4.4 Parallelization issues
4.5 Understanding the time report
4.5.1 Serial execution
4.5.2 Parallel execution
5 Troubleshooting
5.1 Compilation problems with PLUMED
About this document ...
Layla Martin-Samos Colomer 2012-05-03