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[edit] Introduction
Quantum-Espresso Documentation
[edit] Introduction
[edit] Codes
[edit] People
[edit] Contacts
[edit] Terms of use
[edit] Download
[edit] Installation
[edit] Configure
[edit] Libraries
[edit] Manual configurations
[edit] Compile
[edit] Run examples
[edit] Installation tricks and problems
[edit] All machines
[edit] IBM AIX
[edit] Linux PC
[edit] Linux PCs with Portland Group compiler (pgf90)
[edit] Linux PCs with Pathscale compiler
[edit] Linux PCs with gfortran
[edit] Linux PCs with Intel compiler (ifort, formerly ifc)
[edit] Linux PCs with MKL libraries
[edit] Fun with precompiled libraries
[edit] AMD CPUs, Intel Itanium
[edit] Linux PC clusters with MPI
[edit] Intel Mac OS X
[edit] Intel Mac OS X with ifort
[edit] Intel Mac OS X 10.4 and 10.5 with g95 and gfortran
[edit] Old Machines
[edit] PowerPc Mac OS X
[edit] SGI machines with IRIX/MIPS compiler
[edit] Linux Alphas with Compaq compiler
[edit] T3E
[edit] Running on parallel machines
[edit] Understanding Parallelism in Quantum-Espresso
[edit] Tricks and problems
[edit] Trouble with MPI libraries
[edit] Understanding parallel I/O
[edit] Trouble with input files
[edit] IBM sp5
[edit] Cray XT3
[edit] Pseudopotentials
[edit] Supported format
[edit] Obtaining a pseudopotential
[edit] Generating a pseudopotential
[edit] References
[edit] Using PWscf
[edit] Electronic and ionic structure calculations
[edit] Input data
[edit] Typical cases
[edit] Data files
[edit] Phonon calculations
[edit] Single-q calculation
[edit] Calculation of interatomic force constants in real space
[edit] Calculation of electron-phonon interaction coefficients
[edit] Post-processing
[edit] Using CP
[edit] Reach the electronic groundstate (GS)
[edit] Relax the system
[edit] CP dynamics
[edit] Varying the temperature
[edit] The Nose' for electrons
[edit] Self-interaction Correction
[edit] Variable-cell MD
[edit] Conjugate Gradient
[edit] ensemble-DFT
[edit] Performance issues (PWscf)
[edit] CPU time requirements
[edit] Memory requirements
[edit] File space requirements
[edit] Parallelization issues
[edit] Troubleshooting (PWscf)
[edit] pw.x says 'error while loading shared libraries' or 'cannot open shared object file' and does not start
[edit] syntax errors when running examples
[edit] errors in examples with parallel execution
[edit] pw.x prints the first few lines and then nothing happens (parallel execution)
[edit] pw.x stops with error in reading
[edit] pw.x mumbles something like 'cannot recover' or 'error reading recover file'
[edit] pw.x stops with 'inconsistent DFT' error
[edit] pw.x stops with error in cdiaghg or rdiaghg
[edit] pw.x crashes with 'floating invalid' or 'floating divide by zero'
[edit] pw.x crashes with no error message at all
[edit] pw.x crashes with 'segmentation fault' or similarly obscure messages
[edit] pw.x works for simple systems, but not for large systems or whenever more RAM is needed
[edit] pw.x crashes in parallel execution with an obscure message related to MPI errors
[edit] pw.x runs but nothing happens
[edit] pw.x yields weird results
[edit] pw.x stops with error message “the system is metallic, specify occupations”
[edit] pw.x stops with “internal error: cannot braket Ef ” in efermig
[edit] pw.x yields 'internal error: cannot braket Ef' message in efermit, then stops because 'charge is incorrect'
[edit] pw.x yields 'internal error: cannot braket Ef' message in efermit but doesn’t stop
[edit] in parallel execution, pw.x stops complaining that 'some processors have no planes' or 'smooth planes' or similar strange errors
[edit] the FFT grids in pw.x are machine-dependent
[edit] warning: 'symmetry operation # N not allowed'
[edit] pw.x doesn’t find all the symmetries you expected
[edit] I don’t get the same results in different machines!
[edit] the CPU time is time-dependent!
[edit] 'warning : N eigenvectors not converged ...'
[edit] 'warning : negative or imaginary charge...', or '...core charge ...', or 'npt with rhoup<0...' or 'rho dw<0...'
[edit] self-consistency is slow or does not converge
[edit] structural optimization is slow or does not converge
[edit] pw.x stops during variable-cell optimization in checkallsym with 'non orthogonal operation' error
[edit] some codes in PP/ complain that they do not find some files
[edit] ph.x stops with 'error reading file'
[edit] ph.x mumbles something like 'cannot recover' or 'error reading recover file'
[edit] ph.x says 'occupation numbers probably wrong' and continues; or 'phonon + tetrahedra not implemented' and stops
[edit] ph.x does not yield acoustic modes with ω(q=0)=0
[edit] ph.x yields really lousy phonons, with bad or negative frequencies or wrong symmetries or gross ASR violations
[edit] 'Wrong degeneracy' error in star_q
[edit] Frequently Asked Questions (FAQ)
[edit] Installation
[edit]
What Fortran compiler do I need to compile Q-E?
[edit]
Why is configure saying that I have no fortran compiler?
[edit]
Why is configure saying that my fortran compiler doesn't work?
[edit]
configure says 'unsupported architecture', what should I do?
[edit]
Why doesn't configure recognize that I have a parallel machine?
[edit]
Compilation fails with "internal error", what should I do?
[edit]
Compilation fails at linking stage: "symbol ... not found"
[edit] Input data
[edit]
Where can I find the crystal structure/atomic positions of XYZ?
[edit]
Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?
[edit]
Why is the code saying "Wrong atomic coordinates"?
[edit]
The code stops with an "error reading namelist xxxx"
[edit]
How can I choose parameters for variable-cell molecular dynamics?
[edit]
What are the nr1b, nr2b, nr3b?
[edit] Self Consistency
[edit]
How is the charge density (the potential, etc.) stored? What position in real space corresponds to an array value?
[edit]
What is the difference between total and absolute magnetization?
[edit]
How can I calculate magnetic moments for each atom?
[edit]
How do I perform a calculation with spin-orbit interactions?
[edit]
What is the order of
Y
l
m
components in projected DOS / projection of atomic wavefunctions?
[edit] Phonons
[edit] Is there a simple way to determine the symmetry of a given phonon mode?
[edit] I am not getting zero acoustic mode frequencies, why?
[edit] Why do I get negative phonon frequencies?
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About this document ...
Paolo Giannozzi 2008-07-01