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Contents
Contents
User's Guide for Quantum-ESPRESSO
(version 3.0)
Contents
Introduction
Codes
People
Contacts
Terms of use
Installation
Configure
Libraries
Manual configuration
Note for HP PA-RISC users:
Note for MS-Windows users:
Compile
Run examples
Installation issues
All machines
SGI machines with MIPS compiler
Linux Alphas with Compaq compiler
Linux PC
Linux PCs with Portland Group compiler (pgf90)
Linux PCs (Pentium) with Intel compiler (ifort, formerly ifc)
AMD CPUs, Intel Itanium
Linux PC clusters with MPI
T3E
Running on parallel machines
Pseudopotentials
Using PWscf
Electronic and ionic structure calculations
Input data
Typical cases
Phonon calculations
Calculation of interatomic force constants in real space
Calculation of electron-phonon interaction coefficients
Post-processing
Using CP
Performance issues (PWscf)
CPU time requirements
Memory requirements
File space requirements
Parallelization issues
Troubleshooting (PWscf)
pw.x
yields a message like ``error while loading shared libraries: ... cannot open shared object file'' and does not start.
errors in examples with parallel execution
pw.x
prints the first few lines and then nothing happens (parallel execution).
pw.x
stops with error in reading.
pw.x
mumbles something like ``cannot recover'' or ``error reading recover file''.
pw.x
stops with error in cdiagh or cdiaghg.
pw.x
crashes with ``floating invalid'' or ``floating divide by zero''.
pw.x
crashes with no error message at all.
pw.x
crashes with ``segmentation fault'' or similarly obscure messages.
pw.x
works for simple systems, but not for large systems or whenever more RAM is needed.
pw.x
crashes in parallel execution with an obscure message related to MPI errors.
pw.x
runs but nothing happens.
pw.x
yields weird results.
pw.x
stops with error message ``the system is metallic, specify occupations''.
pw.x
stops with ``unexpected error'' in
efermi
.
in parallel execution,
pw.x
stops complaining that ``some processors have no planes'' or ``smooth planes'' or some other strange error.
the FFT grids in
pw.x
are machine-dependent.
``warning: symmetry operation # N not allowed''.
pw.x
doesn't find all the symmetries you expected.
the CPU time is time-dependent!
``warning : N eigenvectors not converged ...''
``warning : negative or imaginary charge...'', or ``...core charge ...'', or ``npt with rhoup
<
0...'' or ''rhodw
<
0...''
self-consistency is slow or does not converge.
structural optimization is slow or does not converge.
ph.x
stops with ``error reading file''.
ph.x
mumbles something like ``cannot recover'' or ``error reading recover file''.
ph.x
says ``occupation numbers probably wrong'' and continues; or ``phonon + tetrahedra not implemented'' and stops
ph.x
does not yield acoustic modes with
= 0
at
q
= 0
.
ph.x
yields really lousy phonons, with bad or negative frequencies or wrong symmetries or gross ASR violations.
``Wrong degeneracy'' error in star_q.
The PWSCF Group - 2005-11-18
