Next:
Contents
Contents
User's Guide for Q
UANTUM
ESPRESSO
(version 4.3.2)
Contents
1 Introduction
1.1 What can Q
UANTUM
ESPRESSO do
1.2 People
1.3 Contacts
1.3.1 Guidelines for posting to the mailing list
1.4 Terms of use
2 Installation
2.1 Download
2.2 Prerequisites
2.3
configure
2.3.1 Manual configuration
2.4 Libraries
2.4.0.1 BLAS and LAPACK
2.4.0.2 FFT
2.4.0.3 MPI libraries
2.4.0.4 Other libraries
2.4.1 If optimized libraries are not found
2.5 Compilation
2.5.0.1 Other utilities
2.6 Running examples
2.7 Installation tricks and problems
2.7.1 All architectures
2.7.2 Cray XT machines
2.7.3 IBM AIX
2.7.4 IBM BlueGene
2.7.5 Linux PC
2.7.5.1 Linux PCs with Portland compiler (pgf90)
2.7.5.2 Linux PCs with Pathscale compiler
2.7.5.3 Linux PCs with gfortran
2.7.5.4 Linux PCs with g95
2.7.5.5 Linux PCs with Sun Studio compiler
2.7.5.6 Linux PCs with AMD Open64 suite
2.7.5.7 Linux PCs with Intel compiler (ifort)
2.7.5.8 Linux PCs with MKL libraries
2.7.5.9 Linux PCs with ACML libraries
2.7.6 Linux PC clusters with MPI
2.7.7 Intel Mac OS X
2.7.7.1 Intel Mac OS X with ifort
2.7.7.2 Intel Mac OS X 10.4 with g95 and gfortran
2.7.7.3 Detailed installation instructions for Mac OS X 10.6
2.7.8 SGI, Alpha
3 Parallelism
3.1 Understanding Parallelism
3.2 Running on parallel machines
3.3 Parallelization levels
3.3.0.1 Massively parallel calculations
3.3.1 Understanding parallel I/O
3.3.1.1 Cray XT3
3.4 Tricks and problems
3.4.0.1 Trouble with input files
3.4.0.2 Trouble with MKL and MPI parallelization
3.4.0.3 Trouble with compilers and MPI libraries
4 Using Q
UANTUM
ESPRESSO
4.1 Input data
4.2 Data files
4.3 Format of arrays containing charge density, potential, etc.
4.4 Pseudopotential files
5 Using
PWscf
5.1 Electronic structure calculations
5.1.0.1 Single-point (fixed-ion) SCF calculation
5.1.0.2 Band structure calculation
5.1.0.3 Noncolinear magnetization, spin-orbit interactions
5.1.0.4 DFT+U
5.1.0.5 Dispersion Interactions (DFT-D)
5.1.0.6 Hartree-Fock and Hybrid functionals
5.1.0.7 Dispersion interaction with non-local functional (vdwDF)
5.1.0.8 Polarization via Berry Phase
5.1.0.9 Finite electric fields
5.2 Optimization and dynamics
5.2.0.1 Structural optimization
5.2.0.2 Molecular Dynamics
5.2.0.3 Free-energy surface calculations
5.2.0.4 Variable-cell optimization
5.2.0.5 Variable-cell molecular dynamics
5.3 Direct interface with
CASINO
5.3.0.1 Practicalities
5.3.0.2 How to generate
xwfn.data
files with
PWscf
6 NEB calculations
7 Phonon calculations
7.1 Single-q calculation
7.2 Calculation of interatomic force constants in real space
7.3 Calculation of electron-phonon interaction coefficients
7.4 Distributed Phonon calculations
8 Post-processing
8.1 Plotting selected quantities
8.2 Band structure, Fermi surface
8.3 Projection over atomic states, DOS
8.4 Wannier functions
8.5 Other tools
9 Using CP
9.1 Reaching the electronic ground state
9.2 Relax the system
9.3 CP dynamics
9.3.0.1 Varying the temperature
9.3.0.2 Nose thermostat for electrons
9.4 Advanced usage
9.4.1 Self-interaction Correction
9.4.2 ensemble-DFT
9.4.3 Free-energy surface calculations
9.4.4 Treatment of USPPs
10 Performances
10.1 Execution time
10.2 Memory requirements
10.3 File space requirements
10.4 Parallelization issues
11 Troubleshooting
11.1 pw.x problems
11.1.0.1 pw.x says 'error while loading shared libraries' or 'cannot open shared object file' and does not start
11.1.0.2 errors in examples with parallel execution
11.1.0.3 pw.x prints the first few lines and then nothing happens (parallel execution)
11.1.0.4 pw.x stops with error while reading data
11.1.0.5 pw.x mumbles something like
cannot recover
or
error reading recover file
11.1.0.6 pw.x stops with
inconsistent DFT
error
11.1.0.7 pw.x stops with error in cdiaghg or rdiaghg
11.1.0.8 pw.x crashes with no error message at all
11.1.0.9 pw.x crashes with
segmentation fault
or similarly obscure messages
11.1.0.10 pw.x works for simple systems, but not for large systems or whenever more RAM is needed
11.1.0.11 pw.x crashes with
error in davcio
11.1.0.12 pw.x crashes in parallel execution with an obscure message related to MPI errors
11.1.0.13 pw.x stops with error message
the system is metallic, specify occupations
11.1.0.14 pw.x stops with
internal error: cannot bracket Ef
11.1.0.15 pw.x yields
internal error: cannot bracket Ef
message but does not stop
11.1.0.16 pw.x runs but nothing happens
11.1.0.17 pw.x yields weird results
11.1.0.18 FFT grid is machine-dependent
11.1.0.19 pw.x does not find all the symmetries you expected
11.1.0.20
Warning: symmetry operation # N not allowed
11.1.0.21 Self-consistency is slow or does not converge at all
11.1.0.22 I do not get the same results in different machines!
11.1.0.23 Execution time is time-dependent!
11.1.0.24
Warning : N eigenvectors not converged
11.1.0.25
Warning : negative or imaginary charge...
, or
...core charge ...
, or
npt with rhoup< 0...
or
rho dw< 0...
11.1.0.26 Structural optimization is slow or does not converge or ends with a mysterious bfgs error
11.1.0.27 pw.x stops during variable-cell optimization in checkallsym with
non orthogonal operation
error
11.2 Compilation problems with
PLUMED
11.2.0.1 xlc compiler
11.2.0.2 Calling C from fortran
11.3 Compilation problems with
YAMBO
11.4 PostProc
11.4.0.1 Some postprocessing codes complain that they do not find some files
11.4.0.2
error in davcio
in postprocessing codes
11.5 ph.x errors
11.5.0.1 ph.x stops with
error reading file
11.5.0.2 ph.x mumbles something like
cannot recover
or
error reading recover file
11.5.0.3 ph.x says
occupation numbers probably wrong
and continues
11.5.0.4 ph.x does not yield acoustic modes with zero frequency at
q
= 0
11.5.0.5 ph.x yields really lousy phonons, with bad or negative frequencies or wrong symmetries or gross ASR violations
11.5.0.6
Wrong degeneracy
error in star_q
12 Frequently Asked Questions (FAQ)
12.1 General
12.2 Installation
12.2.0.1 What Fortran compiler do I need to compile Q
UANTUM
ESPRESSO?
12.2.0.2 Why is
configure
saying that I have no fortran compiler?
12.2.0.3 Why is
configure
saying that my fortran compiler doesn't work?
12.2.0.4
configure
doesn't recognize my system, what should I do?
12.2.0.5 Why doesn't
configure
recognize that I have a parallel machine?
12.2.0.6 Compilation fails with
internal error
, what should I do?
12.2.0.7 Compilation fails at linking stage:
symbol ... not found
12.2.0.8 Compilation works but the executable doesn't start because
shared libraries ... not found
12.3 Pseudopotentials
12.3.0.1 Can I mix USPP/NCPP/PAW ?
12.3.0.2 Where can I find pseudopotentials for atom X?
12.3.0.3 Where can I find pseudopotentials for rare-earth X?
12.3.0.4 Is there a converter from format XYZ to UPF?
12.4 Input data
12.4.0.1 Where can I find the crystal structure/atomic positions of XYZ?
12.4.0.2 My crystal has a
4
H
21
3
1
1c
x
structure, how does this translate to QE input data?
12.4.0.3 How can I generate a supercell?
12.4.0.4 Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?
12.4.0.5 Where can I find Monkhorst-Pack grids of k-points?
12.5 Parallel execution
12.5.0.1 How do I choose the number of processors/how do I setup my parallel calculation?
12.5.0.2 Why is my parallel job running in such a lousy way?
12.5.0.3 Why is my parallel job crashing when reading input data / doing nothing?
12.5.0.4 The code stops with an
error reading namelist xxxx
12.6 Frequent errors during execution
12.6.0.1 Why is my job crashing with ``segmentation fault''?
12.6.0.2 Why is the code saying
Wrong atomic coordinates
?
12.6.0.3 The code stops with an
error in davcio
12.6.0.4 The code stops with a
wrong charge
error
12.6.0.5 The code stops with a mysterious error in IOTK
12.7 Self Consistency
12.7.0.1 What are the units for quantity XYZ?
12.7.0.2 Self-consistency is slow or does not converge at all
12.7.0.3 What is the difference between total and absolute magnetization?
12.7.0.4 How can I calculate magnetic moments for each atom?
12.7.0.5 What is the order of
Y
lm
components in projected DOS / projection of atomic wavefunctions?
12.7.0.6 Why is the sum of partial Lowdin charges not equal to the total charge?
12.7.0.7 I cannot find the Fermi energy, where is it?
12.7.0.8 What is the reference level for Kohn-Sham energies? Why do I get positive values for Kohn-Sham levels?
12.7.0.9 Why do I get a strange value of the Fermi energy?
12.7.0.10 Why I don't get zero pressure/stress at equilibrium?
12.7.0.11 Why do I get different results from vc-relax and from scf on the same structure?
12.7.0.12 Why do I get
negative starting charge
?
12.7.0.13 How do I calculate the work function?
12.8 Phonons
12.8.0.1 Is there a simple way to determine the symmetry of a given phonon mode?
12.8.0.2 I am not getting zero acoustic mode frequencies, why?
12.8.0.3 Why do I get negative phonon frequencies?
12.8.0.4 Why do I get a message
no elec. field with metals
?
12.8.0.5 How can I calculate Raman/IR coefficients in metals?
12.8.0.6 How can I calculate the electron-phonon coefficients in insulators?
About this document ...
buildd user 2011-12-13