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The Quantum-ESPRESSO package (opEn-Source Package for Research in
Electronic Structure, Simulation, and Optimization) is the result
of the merge of several pre-existing packages for electronic-structure
calculations:
- the PWscf package
- the CP code
and of several utilities, in particular:
- the PWgui graphical user interface for generating input data files
- the "atomic" pseudopotential generation code
- the Input/Output Toolkit "iotk"
In the following, the cited affiliation is the one where the last known
contribution was done and may no longer be valid.
The maintenance and further development of the Quantum-ESPRESSO code
is promoted by the DEMOCRITOS National Simulation Center of the
Italian INFM (http://www.democritos.it/), under the coordination of
Paolo Giannozzi (Univ.Udine, Italy), with the strong support of the
CINECA National Supercomputing Center in Bologna (http://www.cineca.it/),
under the responsibility of Carlo Cavazzoni (CINECA).
The PWscf package (http://www.pwscf.org) was developed by Stefano Baroni,
Stefano de Gironcoli, Andrea Dal Corso (SISSA, Trieste), Paolo Giannozzi,
and many others. We quote in particular:
- Matteo Cococcioni (MIT) for DFT+U implementation
- Oswaldo Dieguez (Rutgers) for Berry's phase calculations.
- Michele Lazzeri (Paris VI) for the 2n+1 code and Raman cross section
calculation with 2nd-order response.
- Ralph Gebauer (ICTP Trieste) and Adriano Mosca Conte (SISSA)
for noncolinear magnetism
- Carlo Sbraccia (Princeton) for NEB, Strings method, Metadynamics,
for the improvements to structural optimization and to many other
parts of the codes.
- Alexander Smogunov (SISSA) for ballistic conductance.
- Paolo Umari (Democritos) for finite electric fields.
- Renata Wentzcovitch (Univ.Minnesota) for variable-cell molecular dynamics.
- Davide Ceresoli (SISSA), Ari Seitsonen, U. Gerstmann, Francesco Mauri
(Univ.Paris VI) for GIPAW (NMR chemical shifts and EPR g-tensor)
- Lorenzo Paulatto (SISSA) for PAW implementation, built upon previous
work by Guido Fratesi (Univ.Milano Bicocca) and Riccardo Mazzarello (SISSA)
The CP code is based on the original code written by Roberto Car and
Michele Parrinello. CP was developed by Alfredo Pasquarello
(IRRMA Lausanne), Kari Laasonen (Oulu), Andrea Trave, Roberto Car
(Princeton), Nicola Marzari (MIT), Paolo Giannozzi, and others.
FPMD, later merged with PC, was developed by Carlo Cavazzoni,
Gerardo Ballabio (CINECA), Sandro Scandolo (ICTP),
Guido Chiarotti (SISSA), Paolo Focher, and others.
We quote in particular:
- Carlo Sbraccia for NEB and Metadynamics.
- Manu Sharma (Princeton) and Yudong Wu (Princeton) for maximally
localized Wannier functions and dynamics with Wannier functions.
- Paolo Umari for finite electric fields and conjugate gradients.
- Paolo Umari and Ismaila Dabo (MIT) for ensemble-DFT.
- Xiaofei Wang (Princeton) for META-GGA.
- Patrick Sit (MIT) for DFT+U implementation.
- The Autopilot feature was contributed by Targacept, Inc.
Other relevant contributions:
- Gerardo Ballabio wrote "configure" for Quantum-Espresso.
- PWgui was written by Anton Kokalj (IJS Ljubljana) and is based on his
GUIB concept (http://www-k3.ijs.si/kokalj/guib/).
- The pseudopotential generation package "atomic" was written by
Andrea Dal Corso and it is the result of many additions to
the original code by Paolo Giannozzi and others.
- The input/output toolkit "iotk" (http://www.s3.infm.it/iotk) used in
Quantum-Espresso was written by Giovanni Bussi (ETHZ and S3 Modena).
- The calculation of the finite (imaginary) frequency molecular
polarizability using the approximated Thomas-Fermi + von Weizaecker
scheme was contributed by Huy-Viet Nguyen (SISSA),
- The calculation of RPA frequency-dependent complex dielectric function
was contributed by Andrea Benassi (S3 Modena)
- The interface with the Wannier90 code (http://www.wannier.org/)
was written by A. Mostofi, J. Yates, Y.-S Lee (MIT)
- The BlueGene porting was done by Costas Bekas and Alessandro Curioni
(IBM Zurich).
- Davide Ceresoli, Andrea Ferretti (S3), Guido Fratesi, Jiayu Dai,
Eyvaz Isaev (Moscow Steel and Alloy Inst), Axel Kohlmeyer (UPenn),
Konstantin Kudin (Princeton), Sergey Lisenkov (Univ.Arkansas),
Nicolas Mounet (MIT), Guido Roma (CEA), Pascal Thibaudeau (CEA),
answered questions on the mailing list, found bugs,
helped in porting to new architectures, wrote some code
A list of further contributors includes:
Dario Alfe', Alain Allouche, Francesco Antoniella, Mauro Boero,
Nicola Bonini, Claudia Bungaro, Matteo Calandra, Paolo Cazzato,
Gabriele Cipriani, Cesar Da Silva, Alberto Debernardi, Gernot Deinzer,
Martin Hilgeman, Yosuke Kanai, Nicolas Lacorne, Stephane Lefranc,
Kurt Maeder, Andrea Marini, Pasquale Pavone, Mickael Profeta,
Kurt Stokbro, Antonio Suriano, Paul Tangney, Antonio Tilocca,
Jaro Tobik, Malgorzata Wierzbowska, Silviu Zilberman,
and let us apologize to everybody we have forgotten.
All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.
These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.

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=============================================================================
Program CPVIB
=============================================================================
Calculates the vibrational modes, Born effective charges and infrared
cross-section for isolated molecules/clusters in vacuum.
The programs uses the CP code as the underlying DFT engine
for wave function relaxation (SCF) and the frozen phonon method for
construction of the energy hessian (dynamical matrix),
i.e. displace each atom in all three cartesian directions to construct
the numerical first derivative of the forces.
INPUT:
=====
The program uses two mandatory input files (optional files are discussed
further below):
1. The regular CP input file, which presumably was used to generate a
ground state nuclear configuration (local minimum).
2. A file "prefix.vib.inp", where prefix is defined in the CP input
file.
prefix.vib.inp contains two name lists:
&INPUT_VIB
...
/
&ISOTOPES
...
/
------------------------------------------------------------------------------
INPUT_VIB namelist:
displacement real ( default = 0.05 )
displacement step, a uniform value for all atoms
save_freq integer ( default = 1 )
Save restart information every save_freq displacements.
Since it is usually a small file, containing mainly
the intermediate hessian, it is suggested not to
change the default.
restart_label character ( default = 'auto' )
'from_scratch': starts a new calculation
'restart' : continue a previous calculation
a file 'prefix.vib.restart' must be present
'auto' : if a file 'prefix.vib.restart' is present
the program will pick it up and continue
the previous calculation, or if absent,
it will start a new calculation
trans_inv_flag logical ( default = .true. )
impose translational invariance on the energy hessian
to ensure that the modes associated with a rigid
translation would have zero frequency
trans_inv_max_iter integer ( default = 50 )
the maximal number of steps in the iterative procedure
that removes the rigid translation modes
trans_inv_conv_thr real ( default = 1.0D-15 )
the threshhold for convergence of the iterative procedure
for removal of the rigid translation modes
trans_rot_inv_flag logical ( default = .true. )
remove also the rigid rotation modes
animate logical ( default = .false. )
generate xyz animation files for all normal modes
------------------------------------------------------------------------------
ISOTOPES namelist:
isotope(i) real ( default = mass specified in ATOMIC_SPECIES name
list of the CP input )
Used to change the mass (in AMU) of atom i. The same could
be achieved (in principle) if the particular atom i was
defined as a different species in the CP input, having the
same pseudo potential but a different mass. However, this
is useful if you haven't done it apriory, but you want to
get the isotope shift without repeating the whole calculation.
------------------------------------------------------------------------------
Additional information about the input/output files:
===================================================
1. After the energy hessian is calculated, the program will write
the analysis results to 'prefix.vib.analysis'.
The minimal output is:
* raw (but symmetrized) hessian
* diagonal mass matrix
* harmonic frequencies and the associated effective
spring constant and effective mode mass
* raw Born charge tensors for each atom
* the sum over the Born charges (minus total system charge)
this quantity should ideally be zero (acoustic sum rule).
* infrared intensity of each normal mode.
If trans_inv_flag==.true. then the same information as above is repeated
but this time with imposed translational invariance on the energy
hessian. In addition, the Born charges are symmetrized and
the acoustic sum rule is imposed.
if trans_rot_inv_flag==.true. then also rotational modes are projected
out.
A brief description of the methods:
==================================
1. The energy hessian is constructed by a simple difference formula for
the numerical first derivative of the forces.
2. The condition for translational invariance of the hessian is described
(for instance) in Gonze and Lee, Phys. Rev. B 55(16), 1997, 10355-10368.
However, simple enforcement of translational invariance breaks the
symmetry of the hessian. Here symmetrization and translational
invariance are repeatedly applied until convergence, i.e., until
the largest change in any matrix element of the hessian is smaller
than trans_inv_conv_thr parameter.
A more sophisticated and general algorithm was suggested by
Nicolas Mounet and Nicola Marzari (Ref. ???) and is already implemented
in QE-3.0.
3. The algorithm for removal of rotational rigid modes follows closely the
one implemented in Gaussian03 electronic structure package, as described
in their white papers (www.gaussian.com).
Warning messeges:
================
1.
from calc_hessian : info # -1
Warning: Reference structure is not converged!!!
Issued when the total energy of a perturbed configuration is lower than the
reference energy of the ground-state configuration. In some cases it is an
indication of insufficient structural relaxation, and further relaxation
is required. However, for very soft (low frequency) modes it is very difficult
to converge the structure properly. The soft modes include also the 'zero'
frequency modes associated with rigid translation and rotation. In practice
these are never zero, for numerical reasons, but could be projected out
of the final results.
2.
from calc_hessian : info # -1
Warning: consistency check
Numerical second derivative of the total energy, compared to
first derivative of the forces, for diagonal hessian element,
deviate by more then 10%:
Energy second derivative : -0.0003
Force first derivative : 0.0004
The matrix elements of the energy hessian are evaluated by a simple two-point
formula for the first derivative of the forces. For diagonal matrix elements
we can compare with the (less accurate) second numerical derivative of the
total energy, as a consistency check. If the difference between the two estimates
is larger than 10% (arbitrarily chosen) the code will issue the above warning,
but only if the matrix element is estimated to be larger than 1.0E-4.
Very small matrix elements are again associated with soft modes and are hard to
compute accurately.
In some cases the 'problems' causing the warnings are harmless. However one should always
verify it for each case.
How to improve the results:
==========================
1. better reference structure
2. tighter SCF convergence

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@ -2,27 +2,33 @@ This is the available documentation for the Quantum-ESPRESSO package,
in addition to what is available on the QE wiki
(http://www.quantum-espresso.org/wiki/index.php/Main_Page):
users-guide.tex User's Guide for Quantum-ESPRESSO
Requires "html.sty" (from latex2html package): if
not available, comment "\usepackage{html}" and
uncomment "\def\htmladdnormallink#1#2{#1}" near the
beginning of the file.
README.AUTOPILOT Notes on the "autopilot" feature, by Targacept, Inc.
nomefile.upf Naming convention for UPF pseudopotentials
The UPF format is described in ../upftools/UPF
BUGS List of bugs fixed - only bugs that have been present
in some "official" release are listed
INPUT_CP Input parameters for CP
INPUT_* Description of input parameters for:
INPUT_CP Car-Parrinello first-principle code (cp.x)
INPUT_CPPP Car-Parrinello postprocessing (cppp.x)
INPUT_PW PWscf self-consistent code (pw.x)
INPUT_PP Postprocessing code (pp.x)
INPUT_BANDS Band reordering and plotting utility (bands.x)
INPUT_PROJWFC Projection over atomic wfcs (projwave.x)
INPUT_DOS Density of state calculation (dos.x)
INPUT_PH Phonon calculations (ph.x)
INPUT_GIPAW NMR chemical shifts with GIPAW (gipaw.x)
INPUT_Gamma Normal-mode calculations (phcg.x)
INPUT_D3 3rd-order energy derivatives (d3.x)
INPUT_PWCOND Ballistic conductance (pwcond.x)
INPUT_pw_export pw_export utility (pw_export.x)
INPUT_WFDD Dynamics with Wannier functions (cp.x)
INPUT.HOWTO Hints on how to choose simulation parameters for
CP with Car-Parrinello dynamics
INPUT_PW Input parameters for PWscf (pw.x)
INPUT_PP Input parameters for postprocessing (pp.x)
INPUT_PROJWFC Input parameters for projection over atomic wfcs (projwave.x)
INPUT_DOS Input parameters for density of state calculation (dos.x)
INPUT_PH Input parameters for phonon calculations (ph.x)
INPUT_Gamma Input parameters for normal-mode calculations (phcg.x)
INPUT_D3 Input parameters for 3rd-order derivatives (d3.x)
INPUT_PWCOND Input parameters for ballistic conductance (pwcond.x)
eps_man.tex Dielectric function calculation with RPA (epsilon.x)
README.AUTOPILOT Notes on the "autopilot" feature, by Targacept, Inc.
nomefile.upf Naming convention for UPF pseudopotentials
The UPF format is described in ../upftools/UPF
constraints_HOWTO.tex
ChangeLog ChangeLog for the Quantum-ESPRESSO suite after aug. 2004
NO LONGER UPDATED: use script "cvs2cl.pl" in the main
@ -30,13 +36,6 @@ ChangeLog ChangeLog for the Quantum-ESPRESSO suite after aug. 2004
ChangeLog.pw ChangeLog before aug 2004 for PWscf
ChangeLog.cp ChangeLog before aug 2004 for CP
BUGS List of bugs fixed - only bugs that have been present
in some "official" release are listed
CREDITS Who did what
pwscf.png, pwscf.eps, democritos.png, democritos.eps
PWscf and DEMOCRITOS logos -- included from users-guide.tex
Documentation for the "atomic" pseudopotential generation code
can be found in directory ../atomic_doc/
@ -53,3 +52,4 @@ for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.

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