mirror of https://gitlab.com/QEF/q-e.git
Documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3115 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
2a4cb571a4
commit
0391d166d6
8
Doc/BUGS
8
Doc/BUGS
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@ -1,3 +1,11 @@
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Fixed in version 3.1:
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* various problems in stress calculation, both in PW and in CP
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* in phonon dispersion calculation, the threshold for diagonalization
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was not always what was expected to be. Minor numerical differences
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could result.
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Fixed in version 3.0:
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* latgen.f90 : case ibrav=13 bad
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|
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91
Doc/CREDITS
91
Doc/CREDITS
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@ -9,46 +9,66 @@ and of several utilities, in particular:
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- the "atomic" pseudopotential generation code.
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- the Input/Output Toolkit "iotk"
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The maintenance and further development of the Quantum-ESPRESSO code is
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promoted by the DEMOCRITOS National Simulation Center of the Italian
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INFM (http://www.democritos.it/), under the coordination of Paolo
|
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Giannozzi (p.giannozzi@sns.it) (Scuola Normale Superiore, Pisa), with
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the strong support of the CINECA National Supercomputing Center in
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Bologna (http://www.cineca.it/), under the responsibility of Carlo
|
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Cavazzoni (c.cavazzoni@cineca.it).
|
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The maintenance and further development of the Quantum-ESPRESSO code
|
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is promoted by the DEMOCRITOS National Simulation Center of the
|
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Italian INFM (http://www.democritos.it/), under the coordination of
|
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Paolo Giannozzi (Scuola Normale Superiore, Pisa), with the strong
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support of the CINECA National Supercomputing Center in Bologna
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(http://www.cineca.it/), under the responsibility of Carlo
|
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Cavazzoni (CINECA, Bologna).
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Currently active developers include Gerardo Ballabio (CINECA),
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Stefano Fabris, Guido Fratesi, Adriano Mosca Conte (SISSA, Trieste),
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Anton Kokalj (Joszef Stefan Institute, Ljubljana), Carlo Sbraccia
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(Princeton).
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The PWscf package (http://www.pwscf.org) was developed by Stefano Baroni,
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Stefano de Gironcoli, Andrea Dal Corso (SISSA, Trieste), Paolo Giannozzi,
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and many others.
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Matteo Cococcioni (MIT) and SdG implemented LDA+U.
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Michele Lazzeri (Paris VI) implemented the 2n+1 code and Raman cross
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section calculation with 2nd-order response.
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Oswaldo Dieguez (Rutgers) implemented Berry's phase calculations.
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Ralph Gebauer (ICTP, Trieste) and Adriano Mosca Conte (SISSA, Trieste)
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implemented noncolinear magnetism, AdC the spin-orbit.
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Mickael Profeta (Paris VI) implemented electric-field gradients.
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Carlo Sbraccia (Princeton) implemented NEB.
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Alexander Smogunov (SISSA) and AdC implemented ballistic conductance.
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Paolo Umari (MIT) implemented finite electric fields.
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Xiaofei Wang (Princeton) and Carlo Sbraccia implemented META-GGA.
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Renata Wentzcovitch (UMinn) implemented variable-cell molecular dynamics.
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Yudong Wu (Princeton) and Carlo Sbraccia implemented Metadynamics.
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The PWscf package was developed by Stefano Baroni, Stefano
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de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and others.
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The web site for PWSCF and related codes is: http://www.pwscf.org/
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The CP code is based on the original code written by Roberto Car and
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Michele Parrinello. CP was developed by Alfredo Pasquarello (IRRMA,
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Lausanne), Kari Laasonen (Oulu), Andrea Trave (LLNL), Roberto Car
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(Princeton), Nicola Marzari (MIT), Paolo Giannozzi, and others.
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Also developed by former FPMD team: Carlo Cavazzoni,
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Gerardo Ballabio (CINECA), Sandro Scandolo (ICTP),
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Guido Chiarotti (SISSA), Paolo Focher, and others.
|
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Yosuke Kanai (Princeton) implemented Fourier strings method.
|
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Manu Sharma (Princeton) implemented dynamics with Wannier functions.
|
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Paolo Umari (MIT) implemented finite electric fields and conjugate gradients.
|
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Paolo Umari and Ismaila Dabo (MIT) implemented ensemble-DFT.
|
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Xiaofei Wang (Princeton) and Carlo Sbraccia (Princeton) implemented META-GGA.
|
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Yudong Wu (Princeton) and Carlo Sbraccia implemented Metadynamics.
|
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Yudong Wu and Manu Sharma implemented maximally localized Wannier
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functions.
|
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The Autopilot feature was implemented by Targacept, Inc.
|
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|
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The CP code is based on the original code written by
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Roberto Car and Michele Parrinello.
|
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Gerardo Ballabio implemented "configure" for Quantum-Espresso.
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|
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CP was developed by Alfredo Pasquarello (IRRMA, Lausanne), Kari
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Laasonen (Oulu), Andrea Trave (LLNL), Roberto Car (Princeton),
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Nicola Marzari (MIT), Paolo Giannozzi, and others.
|
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Also developed by former FPMD team: Carlo Cavazzoni, Gerardo Ballabio (CINECA),
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Sandro Scandolo (ICTP, Trieste), Guido Chiarotti (SISSA), Paolo
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Focher, and others.
|
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|
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PWgui was written by Anton Kokalj (IJS) and is based on his GUIB
|
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concept (http://www-k3.ijs.si/kokalj/guib/).
|
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PWgui was written by Anton Kokalj (IJS, Ljubljana) and is based on his
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GUIB concept (http://www-k3.ijs.si/kokalj/guib/).
|
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|
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The pseudopotential generation package "atomic" was written by
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Andrea Dal Corso and it is the result of many additions to
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the original code by Paolo Giannozzi.
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the original code by Paolo Giannozzi and others.
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|
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The input/output toolkit "iotk" (http://www.s3.infm.it/iotk)
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was written by Giovanni Bussi (S3 Modena).
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was written by Giovanni Bussi (S3, Modena).
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The frozen-phonon code was contributed by Silviu Zilberman
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(Princeton).
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The calculation of the finite (imaginary) frequency molecular
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polarizability using the approximated Thomas-Fermi + von Weizaecker
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scheme was contributed by Huy-Viet Nguyen (Sissa),
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scheme was contributed by Huy-Viet Nguyen (SISSA),
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The BlueGene porting was done by Costas Bekas and Alessandro Curioni
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(IBM Zurich).
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@ -56,14 +76,13 @@ The BlueGene porting was done by Costas Bekas and Alessandro Curioni
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A list of further contributors includes:
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Dario Alfe', Francesco Antoniella, Mauro Boero, Nicola Bonini,
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Claudia Bungaro, Paolo Cazzato, Davide Ceresoli, Gabriele Cipriani,
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Matteo Cococcioni, Cesar Da Silva, Alberto Debernardi, Gernot Deinzer,
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Oswaldo Dieguez, Andrea Ferretti, Ralph Gebauer, Martin Hilgeman,
|
||||
Eyvaz Isaev, Yosuke Kanai, Axel Kohlmeyer, Konstantin Kudin,
|
||||
Michele Lazzeri, Sergey Lisenkov, Kurt Maeder, Francesco Mauri,
|
||||
Nicolas Mounet, Pasquale Pavone, Mickael Profeta, Guido Roma,
|
||||
Manu Sharma, Alexander Smogunov, Kurt Stokbro, Pascal Thibaudeau,
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Antonio Tilocca, Paolo Umari, Renata Wentzcovitch, Malgorzata Wierzbowska,
|
||||
Xiaofei Wang, Yudong Wu, and let us apologize to everybody we have forgotten.
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Cesar Da Silva, Alberto Debernardi, Gernot Deinzer, Andrea Ferretti,
|
||||
Guido Fratesi, Martin Hilgeman, Eyvaz Isaev, Axel Kohlmeyer,
|
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Konstantin Kudin, Sergey Lisenkov, Kurt Maeder, Francesco Mauri,
|
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Riccardo Mazzarello, Nicolas Mounet, Pasquale Pavone, Guido Roma,
|
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Kurt Stokbro, Paul Tangney, Pascal Thibaudeau, Antonio Tilocca,
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Jaro Tobik, Malgorzata Wierzbowska,
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and let us apologize to everybody we have forgotten.
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All the material included in this distribution is free software;
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you can redistribute it and/or modify it under the terms of the GNU
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|
|
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@ -52,7 +52,7 @@
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! if emax is not specified, emax=E_fermi
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! 11=the V_bare + V_H potential
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! 12=the electric field potential
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! 13=the noncolinear magnetization.
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! 13=the noncollinear magnetization.
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!
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!
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! plot_num=7 in the noncollinear case, plot the contribution of the
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@ -94,7 +94,7 @@
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! emax upper energy boundary (in eV), i.e. compute
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! ILDOS from emin to emax
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!
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! Options for noncolinear magnetization
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! Options for noncollinear magnetization
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!
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! spin_component 0=absolute value (default value)
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! 1=x component of the magnetization
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11
Doc/INPUT_PW
11
Doc/INPUT_PW
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@ -299,7 +299,7 @@ nspin INTEGER
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nspin = 1 : non-polarized calculation (default)
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nspin = 2 : spin-polarized calculation, LSDA
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(magnetization along z axis)
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nspin = 4 : spin-polarized calculation, noncolinear
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nspin = 4 : spin-polarized calculation, noncollinear
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(magnetization in generic direction)
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DO NOT specify nspin in this case;
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specify "noncolin=.TRUE." instead
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@ -329,18 +329,21 @@ nelup, neldw REAL
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Note that this fixes the final value of the magnetization.
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The sum must yield nelec that must also be specified
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explicitly in this case. Not valid for spin-unpolarized
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or noncolinear calculations, only for LSDA. Obsolescent.
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or noncollinear calculations, only for LSDA. Obsolescent:
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use multiplicity or tot_magnetization instead.
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multiplicity INTEGER ( default = 0 [unspecified] )
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spin multiplicity (2s+1). 1 is singlet, 2 for doublet etc.
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Note that this fixes the final value of the magnetization.
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if unspecified or a non-zero value is specified in nelup/neldw
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then multiplicity variable is ignored.
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Do not specify both multiplicity and tot_magnetization.
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tot_magnetization INTEGER ( default = -1 [unspecified] )
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majority spin - minority spin (nelup - neldw).
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if unspecified or a non-zero value is specified in nelup/neldw
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then tot_magnetization variable is ignored.
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Do not specify both multiplicity and tot_magnetization.
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YES, there is redundancy! nelup/neldw are enough to specify
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the spin state. However these variables are not very convenient
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and will be eliminated from the input in future versions.
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@ -420,13 +423,13 @@ eamp REAL ( default = 0.001 a.u. )
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angle1(i) REAL
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The angle expressed in degrees between the initial
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magnetization and the z-axis. For noncolinear calculations
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magnetization and the z-axis. For noncollinear calculations
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only. I runs over the atom types.
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angle2(i) REAL
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The angle expressed in degrees between the projection
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of the initial magnetization on x-y plane and the x-axis.
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For noncolinear calculations only.
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For noncollinear calculations only.
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constrained_magnetization CHARACTER ( defalt = 'none' )
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Used to perform constrained calculations in magnetic systems
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|
|
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@ -291,6 +291,19 @@ that take little memory are replicated, those that
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take a lot of memory (wavefunctions, G-vectors, R-space
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grid) are distributed.
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Beware: replicated calculations may either be performed independently
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on each processor, or performed on one processor and broadcast to all
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others. The first approach requires less programming, but it is unsafe:
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in principle all processors should yield exactly the same results, if
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||||
they work on the same data, but sometimes they don't (depending on the
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machine, compiler, and libraries). Even a tiny difference in the last
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significant digit can eventually cause serious trouble if allowed to
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build up, especially when a replicated check is performed (in which
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||||
case the code may "hang" if the check yields different results on
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different processors). Never assume that the value of a variable
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produced by replicated calculations is exactly the same on all processors:
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when in doubt, broadcast the value calculated on a specific processor.
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\subsection{Paradigms}
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\subsection{Implementation}
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\subsubsection{Data distribution}
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|
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12
Doc/restart
12
Doc/restart
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@ -1,6 +1,6 @@
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Quantum-Espresso restart file specifications - VERY PRELIMINARY
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Paolo Giannozzi scripsit AD 2005-11-11
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Paolo Giannozzi scripsit AD 2005-11-11 - Last modified 2006-05-10
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0) rationale
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@ -31,12 +31,12 @@ Solutions:
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|||
atomic structure, lattice, symmetries, parameters of the run, ...
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- pointers to other files or directories containing bulkier
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data, such as wavefunctions, charge density, potentials:
|
||||
- File "charge_density.rho"
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- File "charge_density.xml"
|
||||
contains the charge density
|
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- File "charge_density.rhoup"
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contains the spin-up charge density (LSDA calculations)
|
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- File "charge_density.rhodw"
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||||
contains the spin-down charge density (LSDA calculations)
|
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- File "spin_polarization.xml"
|
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contains the spin polarization (rhoup-rhodw) (LSDA calculations)
|
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- Files "magnetization.x", "magnetization.y", "magnetization.z":
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contain the spin polarization (noncollinear calculations)
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- File "mat_z.1"
|
||||
contains occupations (ensemble-dynamics only)
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- File "lambda.dat"
|
||||
|
|
|
|||
|
|
@ -109,7 +109,7 @@ All of the above work for both insulators and metals, in any crystal
|
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structure, for many exchange-correlation functionals (including spin
|
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polarization and LDA+U), for both norm-conserving (Hamann-Schl\"uter-Chiang)
|
||||
pseudopotentials in separable form, and --- with very few exceptions
|
||||
--- for Ultrasoft (Vanderbilt) pseudopotentials. Non-colinear
|
||||
--- for Ultrasoft (Vanderbilt) pseudopotentials. Non-collinear
|
||||
magnetism and spin-orbit interactions are also implemented. Finite
|
||||
electric fields are implemented in both the supercell and the
|
||||
``modern theory of polarization'' approaches (the latter is still
|
||||
|
|
@ -141,46 +141,56 @@ Both are at an experimental stage.
|
|||
\hyphenation{gian-noz-zi}
|
||||
The maintenance and further development of the Quantum-ESPRESSO code is
|
||||
promoted by the DEMOCRITOS National Simulation Center of INFM (Italian
|
||||
institute for condensed matter physics) under the coordination of
|
||||
Institute for Condensed Matter Physics) under the coordination of
|
||||
Paolo Giannozzi (Scuola Normale Superiore, Pisa), with the strong
|
||||
support of the CINECA National Supercomputing Center in Bologna under
|
||||
the responsibility of Carlo Cavazzoni.
|
||||
Currently active developers include
|
||||
Gerardo Ballabio (CINECA),
|
||||
Stefano Fabris,
|
||||
Adriano Mosca Conte,
|
||||
Carlo Sbraccia (SISSA, Trieste),
|
||||
Anton Kokalj (Jo\v{z}ef Stefan Institute, Ljubljana).
|
||||
|
||||
The PWscf package was originally developed by Stefano Baroni, Stefano
|
||||
de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and others.
|
||||
de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and many
|
||||
others, in particular:\\
|
||||
-- Matteo Cococcioni (MIT) and SdG implemented LDA+U. \\
|
||||
-- Michele Lazzeri (Paris VI) implemented the $2n+1$ code and Raman cross
|
||||
section calculation with 2nd-order response.\\
|
||||
-- Oswaldo Dieguez (Rutgers) implemented Berry's phase calculations.\\
|
||||
-- Ralph Gebauer (ICTP, Trieste) and Adriano Mosca Conte (SISSA, Trieste)
|
||||
implemented noncolinear magnetism, AdC the spin-orbit.\\
|
||||
-- Mickael Profeta (Paris VI) implemented electric-field gradients.\\
|
||||
-- Carlo Sbraccia (Princeton) implemented NEB. \\
|
||||
-- Alexander Smogunov (SISSA) and AdC implemented ballistic conductance.\\
|
||||
-- Paolo Umari (MIT) implemented finite electric fields.\\
|
||||
-- Xiaofei Wang (Princeton) and Carlo Sbraccia implemented META-GGA.\\
|
||||
-- Renata Wentzcovitch (UMinn) implemented variable-cell molecular dynamics.\\
|
||||
-- Yudong Wu (Princeton) and Carlo Sbraccia implemented Metadynamics.
|
||||
|
||||
The CP code is the result of the merging of two codes: CP and FPMD,
|
||||
both 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 (LLNL),
|
||||
Roberto Car (Princeton),
|
||||
Nicola Marzari (MIT),
|
||||
Paolo Giannozzi,
|
||||
and others.
|
||||
FPMD was developed by
|
||||
Carlo Cavazzoni,
|
||||
Gerardo Ballabio (CINECA),
|
||||
Sandro Scandolo (ICTP, Trieste),
|
||||
Guido Chiarotti (SISSA),
|
||||
Paolo Focher,
|
||||
and others.
|
||||
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 (LLNL), Roberto Car
|
||||
(Princeton), Nicola Marzari (MIT), Paolo Giannozzi, and by former
|
||||
FPMD team: Carlo Cavazzoni, Gerardo Ballabio (CINECA), Sandro Scandolo
|
||||
(ICTP), Guido Chiarotti (SISSA), Paolo Focher, and others.
|
||||
In particular:\\
|
||||
-- Yosuke Kanai (Princeton) implemented Fourier strings method.\\
|
||||
-- Manu Sharma (Princeton) implemented dynamics with Wannier functions.\\
|
||||
-- Paolo Umari (MIT) implemented finite electric fields and conjugate
|
||||
gradients.\\
|
||||
-- Paolo Umari and Ismaila Dabo (MIT) implemented ensemble-DFT.\\
|
||||
-- Xiaofei Wang (Princeton) and Carlo Sbraccia (Princeton) implemented META-GGA.\\
|
||||
-- Yudong Wu (Princeton) and Carlo Sbraccia implemented Metadynamics.\\
|
||||
-- Yudong Wu and Manu Sharma implemented maximally localized Wannier
|
||||
functions.\\
|
||||
-- The Autopilot feature was implemented by Targacept, Inc.
|
||||
|
||||
PWgui was written by Anton Kokalj and is based on his GUIB concept
|
||||
Gerardo Ballabio implemented "configure" for Quantum-Espresso.
|
||||
|
||||
PWgui was written by Anton Kokalj (Jo\v{z}ef Stefan Institute, Ljubljana)
|
||||
and is based on his GUIB concept
|
||||
(\htmladdnormallink{\texttt{http://www-k3.ijs.si/kokalj/guib/}}%
|
||||
{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.
|
||||
original code by Paolo Giannozzi and others.
|
||||
|
||||
\hyphenation{mo-de-na}
|
||||
The input/output toolkit ``iotk''
|
||||
|
|
@ -188,6 +198,9 @@ The input/output toolkit ``iotk''
|
|||
{http://www.s3.infm.it/iotk/})
|
||||
was written by Giovanni Bussi (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 frozen-phonon code was contributed by Silviu Zilberman
|
||||
(Princeton).
|
||||
|
||||
|
|
@ -213,33 +226,25 @@ Matteo Cococcioni,
|
|||
Cesar Da Silva,
|
||||
Alberto Debernardi,
|
||||
Gernot Deinzer,
|
||||
Oswaldo Dieguez,
|
||||
Andrea Ferretti,
|
||||
Guido Fratesi,
|
||||
Ralph Gebauer,
|
||||
Martin Hilgeman,
|
||||
Eyvaz Isaev,
|
||||
Yosuke Kanai,
|
||||
Axel Kohlmeyer,
|
||||
Konstantin Kudin,
|
||||
Michele Lazzeri,
|
||||
Sergey Lisenkov,
|
||||
Kurt Maeder,
|
||||
Francesco Mauri,
|
||||
Riccardo Mazzarello,
|
||||
Nicolas Mounet,
|
||||
Pasquale Pavone,
|
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Mickael Profeta,
|
||||
Guido Roma,
|
||||
Manu Sharma,
|
||||
Alexander Smogunov,
|
||||
Kurt Stokbro,
|
||||
Paul Tangney,
|
||||
Pascal Thibaudeau,
|
||||
Antonio Tilocca,
|
||||
Paolo Umari,
|
||||
Renata Wentzcovitch,
|
||||
Jaro Tobik,
|
||||
Malgorzata Wierzbowska,
|
||||
Xiaofei Wang,
|
||||
Yudong Wu,
|
||||
and let us apologize to everybody we have forgotten.
|
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|
||||
This guide was mostly written by Paolo Giannozzi, Gerardo Ballabio,
|
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Reference in New Issue