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    Archived pages: 660 . Archive date: 2014-06.

  • Title: QEForge
    Descriptive info: .. Forum Message.. Tracker Item.. FRS Release.. Item Id:.. Search.. PP.. MyGforge Home.. Home.. My Stuff.. Projects.. Snippets.. Log in.. |.. Register new account.. ».. Welcome to QEforge.. QEforge is a web portal offering support to researchers active in the field of computer simulation and numerical modeling of matter and materials at the atomic scale.. The.. most popular source code management (CVS, SVN or Git ) systems, mailing lists, public forums, download space, wiki pages, and much more are provided through the.. Gforge.. engine.. QEforge is a free service offered to researchers from all over the world by the.. Quantum ESPRESSO Foundation.. , not restricted by any means to developers/users of the.. Quantum ESPRESSO project.. Anybody is warmly welcome to join the QEforge community.. Researchers participating in it will retain complete control over their projects (including the right not to release them), while enjoying.. the advanced development tools that QEforge provides.. Due to potential problems with spammers,.. registration cannot be automatic.. In order to complete.. the registration procedure, please.. send a presentation e-mail.. from your institutional address to.. support (at) qe-forge.. org.. , indicating:.. institution to which you belong.. position within the institution.. scope of your subscription request.. Please note that.. you do not need to register if you just want to download publicly released files.. from qe-forge.. If you experience any problems or need help please write to.. Disclaimer.. QEforge is provided for free by the Quantum ESPRESSO Foundation (QEF) to researchers active in the field of computer simulation of matter at the atomic scale, worldwide.. Researchers using services from QEforge will retain all property rights and complete control over their project and related material, including the right not to release anything.. The QEforge is strongly committed to provide a high-quality reliable service.. QEforge is continuously monitored, problems are promptly identified and fixed.. The contents of QEforge is regularly saved to backup disks.. This being said, the QEforge site and services are provided on  ...   files.. Recent News.. Quantum ESPRESSO v.. 5.. 1.. Paolo Giannozzi.. 2014-04-25.. 1 is available for download.. Discussions.. Yambo version 3.. 3.. 0 (revision 36) available in the SVN repository.. Andrea Marini.. 2013-02-27.. Bugs:.. -Fixed bug reading ndb.. grot: nsym_db undefined if one reads only the second section.. -REPORT_Occupations works also in case n_sp_pol=2 with zero electrons in one of the two spin channels.. -[p2y] TIME_REVERSAL_FLAG is present in pwscf-4.. 2.. It is not present before qexml fixed and has been replaced by dot_product(BSS_rhoq0(:BS_K_dim),Vn).. -[p2y] for systems with SO did not work prope.. Quantum ESPRESSO V.. 0.. 2013-02-13.. Patches for v.. 2 of Quantum ESPRESSO are available for download: look for Release Name 5.. 3.. Instructions here:.. http://qe-forge.. org/gf/project/q-e/frs/?action=FrsReleaseView release_id=128.. UPDATE: complete base + phonon package available.. New release: Yambo 3.. 2.. 5 (rev30).. 2013-01-30.. 3.. Additions:.. - Added Wannier 90 interface in ypp.. Now it can read the QP energies.. from a db.. QP database and rewrite them using the correct Wannier 90 format.. - Support for finite electron temperature calculations.. - LIBXC support as integrated source (v 1.. 0) and internal XC-functional interface.. - Support for the GGA-family of XC functionals.. - Parallel compiler in configu.. 2012-11-30.. Version 5.. 2 of Quantum ESPRESSO, including the GPU-enabled version and an updated PLUMED plugin, is available for download.. Activity.. Recently Registered Projects.. (2014-01-13).. thermo_pw.. (2013-10-01).. DFPT+U.. (2013-04-04).. Frozen Density Embedding.. (2013-03-14).. ASE interface for QE.. (2013-02-22).. MiniDFT.. (2013-01-15).. QE-tutorial.. (2012-11-22).. Third order DFPT.. (2012-10-18).. Public EPW.. (2012-10-17).. TSMD.. (2012-06-19).. Shirley.. Top Downloads.. (452,611).. Quantum ESPRESSO.. (20,013).. WanT.. (12,260).. Yambo.. (3,671).. PSlibrary.. (2,385).. QE-GPU.. (970).. QE-GIPAW.. (840).. phiGEMM.. (752).. DMFT.. (747).. Quasiharmonic Approximation.. (730).. GRID lattice dynamics.. Browse Project Topics.. Quantum ESPRESSO related (21).. Classical Simulation (2).. Density-Functional Theory calculation (16).. Many-Body calculation (5).. Libraries (2).. Utilities (2).. Visualization tools (1).. Support and Docs.. Local Support Project.. GForge Help Forum Docs.. Office Add-in Project.. SOAP SDK Project.. Commercial Plugins.. Eclipse Project.. MS Project Plugin.. Visual Studio Plugin..

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  • Title: QEForge > Project Browse
    Descriptive info: » Project Browse.. Full name.. Account name (lowercase).. Description.. 5.. 25.. (*) 50.. 75.. 100.. yambo.. Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.. Yambo can calculate in an Ab-Initio manner absorption, energy loss and quasiparticles properties.. Yambo is parallel and interfaced with Abinit and PWscf.. Wyckoff Positions Parser.. wpp.. want.. WanT is a GNU-GPL software aimed at the calculation from first principles of electronic and transport properties of nanojunctions making use of maximally localized Wannier functions.. VIBrational TOOLS.. vibtools.. VIBTOOLS is a suite of small programs performing post-processing of ab-initio forces and positions to calculate infrared, Raman, vdos , neutron effective density of states, dynamic structure factor, etc.. vdW-DF Exchange-Correlation Functional.. vdw-df.. The objective of this project is to completely self-consistently implement the truly non-local van der Waals exchange-correlation functional vdW-DF (see M.. Dion et al.. , PRL 92, 246401 (2004) and T.. Thonhauser et al.. , PRB 76, 125112 (2007).. tsmd.. A classical molecular dynamics code using polarizable force fields and including tools for generating ab-initio parametrized force fields and for trajectories analysis.. d3q.. Compute the third order derivative of the total energy with respect to three monochromatic lattice perturbation.. This project uses the 2n+1 extension of Density Functional Perturbation Theory.. The purpose of this project is to build and test a set of fortran drivers for the parallel and/or automatic computation of material properties using the QE routines as the underlying engine.. TDDFPT.. tddfpt.. Time Dependent Density Functional Perturbation Theory using Lanczos chains for calculating photo-spectral properties of molecules or extended systems.. Tightly integrated to Quantum Espresso.. See http://arxiv.. org/abs/0801.. 1393 for detailed explanation.. Solvent Models and Electrochemistry.. electroemb.. The objective of the project is to develop computational tools for the description of quantum systems in aqueous environments in the PW code.. We will also implement electrostatic countercharge methods for the elimination of periodic-image errors.. shirley.. Shirley enables fast, efficient, accurate, and fully-automated k-point interpolation of electronic structure.. Self-energies And eXcitations.. sax-project.. SaX is a package for the calculation of electronic and optical properties in the framework of many-body perturbation theory (GW approximation).. SaX implementation is based on periodic cells, plane-waves and pseudopotentials.. RECOMBinations.. recomb.. Recomb is a Fortran code for Coulomb-driven recombination rates calculations, based on density-functional theory, plane waves and pseudopotentials.. Lifetimes are calculated using Fermi's golden rule.. qha.. Calculation of Thermodynamics properties using the Quasi - Harmonic Approximation.. Quantum Monte Carlo.. turborvb.. TurboRVB is a very efficient quantum Monte Carlo package, based on a geminal wave-function (AGP) and a highly accurate Jastrow factor.. These ingredients allow to implement the RVB theory of electronic correlation.. q-e.. Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale.. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).. QMMM wrapper.. qmmmw.. QMMM wrapper is based on the original idea and code MS2 of Riccardo Di Meo.. QMMMW,  ...   BLAS GEMM routines (S/D/C/Z) that take advantage of heterogeneous multi-core compute nodes (or workstation) equipped with NVIDIA GPU cards.. NKC SIC.. nkc.. This project is aimed to the development and testing of a new self-interaction scheme.. Multi Scale Modeling Simulation.. ms2.. Software platform for the modelling of nano-materials with simulations that range from the meso-scale to the quantum scale, employing the Quantum Espresso suite and the LAMMPS engine.. minidft.. MiniDFT is a minimalist version of Quantum ESPRESSO that performs only LDA total energy and gradient calculations.. The purpose of miniDFT is to explore new parallelization schemes, programming languages, programming models and computer architectures, and evaluate their suitability for plane-wave DFT calculations.. These types of experiments will be more easily done with MiniDFT than with QE, because the current version of MiniDFT is significantly smaller than QE.. iotk.. This is a library to perform input/output on xml files from FORTRAN.. GW+Wannier.. gww.. GWW or the computation of the GWa quasi-particle energies, based on the use of Wannier-like orbitals.. ph-on-grid.. A client/server system in Python to tap from GRID resources in order to perform phononic computations with Quantum Espresso efficiently and reliably.. fde.. Frozen density embedding (T.. A.. Wesolowski and A.. Warshel J.. Phys.. Chem.. 97 (1993) 8050).. EPW.. epw.. EPW (Electron–Phonon coupling using Wannier functions) is a Fortran90 program for calculating the electron–phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions.. Electronic Density of States Viewer.. edosviewer.. The EDOSViewer is a graphical visualization tool for output files generated by dos.. x and projwfc.. x post-processing codes from Quantum Espresso providing an easy way to visualize and compare DOS and PDOS plots, allowing the export of.. dat files and images.. dmft.. The code implements Dynamical Mean Field Theory approach to correlation task in model Hamiltonian produced by QE.. dfptu.. DFPT+U is the extension of DFPT to the DFT+U functional.. CHAMP.. champ.. The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic, molecular, and solid systems.. atomic GWX.. agwx.. The aim of the project is to develop an atomic code meant to implement manybody perturbation theory methods.. HF and GW included at first.. ase_qe_intrfce.. Developing a fully functional interface for QE in the ASE environment (https://wiki.. fysik.. dtu.. dk/ase/).. AIMPAC2.. aimpac2.. Unifying approaches to Bader Analysis in solids and isolated systems by reworking Bader et.. al.. 's AIMPAC code into a general library and front-ends to current and future electronic structure codes, with extended theoretical content.. 2light nonlinear Optics.. twolight.. 2light code aims at the calculation of second-order nonlinear optical properties of solids and molecules in the framework of Time-Dependent Density-Functional Theory.. It is based on periodic cells, plane-waves and pseudopotentials.. Add new Project.. Filter by category.. Search for projects in all categories.. Enter * to return all.. To search for projects, please enter the criteria in the text box and press "Search" to get the results..

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  • Title: QEForge > Snippets > Browse Snippet
    Descriptive info: » Browse Snippet.. Search snippets by category.. Topic.. Name.. Created By.. No Matching Snippets Were Found.. Add new Snippet.. Search for snippets in all categories.. To search for snippets, please enter the criteria in the text box and press "Search" to get the results..

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  • Title: QEForge > Log in
    Descriptive info: » Log in.. User name.. Password.. Resend Confirmation Email.. Lost password..

    Original link path: /gf/account/?action=Login&redirect=%2Fgf%2F
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  • Title: QEForge > Add new User
    Descriptive info: » Add new User.. Add new User.. To complete the procedure PLEASE SEND A PRESENTATION E-MAIL, from your institutional address, to support (at) qe-forge.. org, indicating:.. 1) institution to which you belong.. 2) position within the institution.. 3) particular scope of your subscription request.. Please note that you do not need to register if you just want to download publicly released files from qe-forge.. User Name (alphanumeric).. *.. Password (min.. 6 characters).. Confirm password.. Title.. First name.. Last name.. Email.. Before this account is activated, the email address will be verified.. Timezone.. US/Alaska.. US/Aleutian.. US/Arizona.. US/Central.. US/Eastern.. US/East-Indiana.. US/Hawaii.. US/Indiana-Starke.. US/Michigan.. US/Mountain.. US/Pacific.. US/Samoa.. Africa/Abidjan.. Africa/Accra.. Africa/Addis_Ababa.. Africa/Algiers.. Africa/Asmera.. Africa/Bamako.. Africa/Bangui.. Africa/Banjul.. Africa/Bissau.. Africa/Blantyre.. Africa/Brazzaville.. 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  • Title: QEForge > Projects > Quantum ESPRESSO > Home
    Descriptive info: Summary.. Reporting.. Forums.. Tracker.. Docs.. News.. Files.. Lists.. Wiki.. SVN.. » Home.. Quantum ESPRESSO is an integrated suite of.. Open-Source.. computer codes for electronic-structure calculations and materials modeling at the nanoscale.. It is based on density-functional theory, plane waves, and pseudopotentials.. Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization.. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project.. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.. Web page:.. www.. quantum-espresso.. Facebook:.. http://www.. facebook.. com/QuantumESPRESSO.. ohloh statistics:.. ohloh.. net/p/quantum-espresso.. Downloads:.. qe-forge.. org/gf/project/q-e/frs/.. Layla Martin-Samos.. 2012-05-17.. 0 of Quantum ESPRESSO is available for download.. 4.. 2011-07-28.. Version 4.. 2 of Quantum ESPRESSO is available for download.. Time.. Activity Type.. By.. 2014-Jun-12.. 17:23:28.. Commit: The recently introduced fix for the G=0 term of the deformation potential at q=0 had turned a complex variable into a real one.. While likely harmless, it isn't justified.. Moreover the same variable was in the case of PAW not only complex but also local.. 2014-Jun-10.. 10:06:18.. Commit: Removed some tabulators.. 03:35:42.. Commit: Corrected the error message from r11037.. Georgy Samsonidze.. 2014-Jun-08.. 19:47:35.. Commit: BerkeleyGW interface: unsupported combination of parameters (BerkeleyGW Ticket #214).. 2014-Jun-07.. 15:31:11.. Commit: Testing a variable (vdw_table_name) that may have  ...   in Modules/xml_io_base.. f90 make.. depend and release-notes updated.. 12:40:38.. Commit: Erroneous error message fixed.. 11:10:01.. Commit: Implemented a general k-points option in the routine compute_d0psi_rs, and made cleaner the implementation of the gamma_only case.. Also added some comments.. Iurii Timrov.. 2014-Jun-04.. 16:55:23.. Commit: Small fix.. Lorenzo Paulatto.. 16:54:44.. Commit: Restart features documented.. Request to join project.. Quantum ESPRESSO is an integrated suite.. of computer codes for.. electronic-structure calculations and.. materials modeling at the nanoscale.. It.. is based on density-functional theory,.. plane waves, and pseudopotentials (both.. norm-conserving and ultrasoft).. Developer Info.. Alberto Otero de la Roza.. Giovanni Pizzi.. Stefano de Gironcoli.. Paolo Umari.. Xiaochuan Ge.. Brandon Wood.. Matteo Calandra.. Riccardo Sabatini.. Pascal Thibaudeau.. Burak Himmetoglu.. Jong-Won Song.. Giovanni Borghi.. Simone Ziraldo.. Gabriele Sclauzero.. William Parker.. Ari Paavo Seitsonen.. Marco Gibertini.. Osman Baris Malcioglu.. Andrea Ferretti.. Fabio Affinito.. emine kucukbenli.. Stefano Paolini.. Brian Kolb.. Valentin Karasiev.. Fabio Della Sala.. Filippo Spiga.. Carlo Cavazzoni.. Michele Ceriotti.. Mike Towler.. Davide Ceresoli.. Bhalchandra Pujari.. Marco Buongiorno Nardelli.. Simon Binnie.. Michael Lysaght.. Johannes Voss.. Stefano Cozzini.. Alexander Smogunov.. Andrea Cepellotti.. Timo Thonhauser.. Luis Agapito.. Rizwan Ahmed.. Xiao-long Zhang.. Oliviero Andreussi.. Robert DiStasio.. nicola varini.. Andrey Tokarev.. Julen Larrucea.. Arash Mostofi.. Ralph Gebauer.. hi chem.. Tommaso Gorni.. Graham Lopez.. Anton Kokalj.. Andrei Malashevich.. Trove Categorization.. Development Status: 5 - Production/Stable.. Intended Audience: Developers,.. End Users/Desktop.. License: GNU General Public License (GPL).. Programming Language: C,.. Fortran,.. Tcl.. Topic: Density-Functional Theory calculation..

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  • Title: QEForge > Projects > Quantum ESPRESSO > News > Edit News
    Descriptive info: » Edit News.. Locked.. Sticky.. Topic Starter.. Messages.. Page views.. Last post.. There are no threads.. Start new thread..

    Original link path: /gf/project/q-e/news/?action=NewsThreadView&id=48
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  • Title: QEForge > Users > User Profile
    Descriptive info: giannozz.. Users.. » User Profile.. Personal Information.. User Id.. 106.. Login.. User Name.. Email:.. paolo.. giannozzi @nospam@ uniud.. it.. Dip.. di Fisica, Via delle Scienze 208.. +39-0432-558216.. +39-0432-558222.. Member Since.. 2008-09-15 17:25:12..

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  • Title: QEForge > Projects > Yambo > News > Edit News
    Descriptive info: -[p2y] for systems with SO did not work properly in case nsym=1.. -All calculation optics, GW, and BSE work with spin!!.. -Bands interpolation works also with spin.. -In UPF V2.. 0 norm-conserving psp cab be classified as NC , SL and NL.. All these are ok for yambo.. -WF_apply_symm used to properly rotate WFs in excitons_driver and excitons_non_collinear.. -REPORT_Occupations correctly reports if the system is a metals, an half-metals or a magnetic semi-conductors.. This replaces the old message merged spin-levels are metallic.. -Instead of the average occupations of the metallic system, the total number of metallic electrons, which is easier  ...   systems (i.. e.. isolated systems) where associated with the logical l_3D, 1D systems with logical l_2D, and 2D systems with logical l_1D.. The names of the logicals have been fixe.. Changes:.. -Yambo stops if wave-function databases are older than version 3.. -Restored compatibility with old DBs for [r,Vnl] commutator.. -Unified code for bz_samp_indexes.. F and eval_G_minus_G.. F using ig_index function.. -Search for g_rot(ig) now is done within the shells not within the whole g-vectors space.. - When the full BSE is solved with Haydock beyond the TDA BSS_rhoq0(2*BS_K_dim) and Vn(BS_K_dim) have different dimensions.. Fixed with dot_product.. -[a2y] Improved closing shell algorithm..

    Original link path: /gf/project/yambo/news/?action=NewsThreadView&id=45
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  • Title: QEForge > Users > User Profile
    Descriptive info: marini.. 177.. Dr.. andrea.. marini @nospam@ cnr.. Material Science Institute, National Research Council.. 2009-07-29 12:48:44..

    Original link path: /gf/user/marini/
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  • Title: QEForge > Projects > Quantum ESPRESSO > News > Edit News
    Original link path: /gf/project/q-e/news/?action=NewsThreadView&id=44
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