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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
3.6 Socket interface with i-PI
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
4.6 Restarting
4.6.1 Signal trapping (experimental!)
5 Troubleshooting
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