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1 Introduction
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User's Guide for Quantum-ESPRESSO
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User's Guide for Quantum-ESPRESSO
Contents
1 Introduction
1.1 What can QUANTUM ESPRESSO do
1.2 People
1.3 Contacts
1.4 Terms of use
2 Installing QUANTUM ESPRESSO
2.1 Download
2.2 Installation
2.3 configure
2.3.1 Libraries
2.3.2 Manual configuration
2.4 Compilation
2.5 Running examples
2.6 Installation tricks and problems
2.6.1 All architectures
2.6.2 IBM AIX
2.6.3 Linux PC
2.6.4 AMD 32-bit CPUs
2.6.5 64-bit CPUs
2.6.6 Linux PC clusters with MPI
2.6.7 Intel Mac OS X
3 Parallelism
3.1 Understanding Parallelism in QUANTUM ESPRESSO
3.2 Running on parallel machines
3.3 Parallelization levels in QUANTUM ESPRESSO
3.3.1 Understanding parallel I/O
3.4 Tricks and problems
4 Using PWscf
4.1 Electronic and ionic structure calculations
4.1.1 Typical cases
4.1.2 Data files
4.2 Phonon calculations
4.3 Post-processing
4.4 Tools
5 Using CP
5.1 Reaching the electronic ground state
5.2 Relax the system
5.3 CP dynamics
5.4 Variable-cell MD
5.5 Conjugate Gradient
5.6 About nr1b, nr2b, nr3b
6 Performance issues (PWscf)
6.1 CPU time requirements
6.2 Memory requirements
6.3 File space requirements
6.4 Parallelization issues
7 Troubleshooting
7.1 pw.x says 'error while loading shared libraries' or 'cannot open shared object file' and does not start
7.2 errors in examples with parallel execution
7.3 pw.x prints the first few lines and then nothing happens (parallel execution)
7.4 pw.x stops with error while reading data
7.5 pw.x mumbles something like 'cannot recover' or 'error reading recover file'
7.6 pw.x stops with 'inconsistent DFT' error
7.7 pw.x stops with error in cdiaghg or rdiaghg
7.8 pw.x crashes with no error message at all
7.9 pw.x crashes with 'segmentation fault' or similarly obscure messages
7.10 pw.x crashes with 'error in davcio'
7.11 pw.x works for simple systems, but not for large systems or whenever more RAM is needed
7.12 pw.x crashes in parallel execution with an obscure message related to MPI errors
7.13 pw.x runs but nothing happens
7.14 pw.x yields weird results
7.15 pw.x stops with error message "the system is metallic, specify occupations"
7.16 pw.x stops with "internal error: cannot braket Ef " in efermig
7.17 pw.x yields 'internal error: cannot braket Ef' message in efermit, then stops because 'charge is incorrect'
7.18 pw.x yields 'internal error: cannot braket Ef' message in efermit but does not stop
7.19 the FFT grids in pw.x are machine-dependent
7.20 pw.x does not find all the symmetries you expected
7.21 warning: 'symmetry operation # N not allowed'
7.22 I do not get the same results in different machines!
7.23 the CPU time is time-dependent!
7.24 'warning : N eigenvectors not converged ...'
7.25 'warning : negative or imaginary charge...', or '...core charge ...', or 'npt with rhoup< 0 ...' or 'rho dw< 0 ...'
7.26 self-consistency is slow or does not converge
7.27 structural optimization is slow or does not converge
7.28 pw.x stops during variable-cell optimization in checkallsym with 'non orthogonal operation' error
7.29 some codes in PP/ complain that they do not find some files
7.30 ph.x stops with 'error reading file'
7.31 ph.x mumbles something like 'cannot recover' or 'error reading recover file'
7.32 ph.x says 'occupation numbers probably wrong' and continues; or 'phonon + tetrahedra not implemented' and stops
7.33 ph.x does not yield acoustic modes with
= 0
at
q
= 0
7.34 ph.x yields really lousy phonons, with bad or negative frequencies or wrong symmetries or gross ASR violations
7.35 'Wrong degeneracy' error in star_q
8 Frequently Asked Questions (FAQ)
8.1 Installation
8.2 Pseudopotentials
8.3 Input data
8.4 Parallel execution
8.5 Frequent errors during execution
8.6 Self Consistency
8.7 Phonons
About this document ...
Paolo Giannozzi 2009-10-01