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1 Introduction
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User's Guide for the PWscf
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User's Guide for the PWscf
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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