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Berkeleygw

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Description Content
module load chem/berkeleygw
Availability BwForCluster_Chemistry
License BerkeleyGW, Copyright (c)
Citing Download and Citing Page
Links BerkeleyGW Homepage
Graphical Interface No

1 Description

The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules. The package takes as input the mean-field results from various electronic structure codes such as the Kohn-Sham DFT eigenvalues and eigenvectors computed with PARATEC, Quantum ESPRESSO, SIESTA, PARSEC, Octopus, or TBPW (aka EPM). The package consists of the three main component codes:

  • Epsilon computes the irreducible polarizability in the Random Phase Approximation and uses it to generate the dielectric matrix and its inverse.
  • Sigma computes the self-energy corrections to the DFT eigenenergies using the GW approximation of Hedin and Lundqvist, applying the first-principles methodology of Hybertsen and Louie within the generalized plasmon-pole model for the frequency-dependent dielectric matrix.
  • BSE solves the Bethe-Salpeter equation for correlated electron-hole excitations.


See more details at the BerkeleyGW Details Page.

2 Versions and Availability

A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the

Cluster Information System CIS

On the command line interface of any bwHPC cluster you'll get a list of available versions by using the command 'module avail chem/berkeley'.

$ module avail chem/berkeley
------------------------ /opt/bwhpc/common/modulefiles -------------------------
chem/berkeleygw/1.1


3 License

BerkeleyGW, Copyright (c) 2011, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved.

Complete license information is available here: BerkeleyGW License and $BGW_HOME/license.txt.

4 Usage

4.1 Loading the module

You can load the default version of BerkeleyGW with the command 'module load chem/berkeleygw'.

$ module avail chem/berkeley
-------------------------- /opt/bwhpc/common/modulefiles ---------------------------
chem/berkeleygw/1.1
$ module load chem/berkeleygw
$ module list
Currently Loaded Modulefiles:
  1) compiler/intel/15.0         3) numlib/mkl/11.2.3
  2) mpi/impi/5.0.3-intel-15.0   4) chem/berkeleygw/1.1

Here, we got the "default" version 1.1.

The module will try to load modules it needs to function (e.g. compiler, mpi, numlibs). If loading the module fails, check if you have already loaded one of those modules, but not in the version needed for BerkeleyGW. If you wish to load a specific (older) version (if available), you can do so using e.g. 'module load chem/berkeleygw/version' to load the version you desires.

4.2 Program Binaries

You can find the BerkeleyGW binaries in the 'bin' folder of the BerkeleyGW home destination folder.

$ echo $BGW_BIN_DIR
/opt/bwhpc/common/chem/berkeleygw/1.1/bin

After loading the module this path is also set to the local $PATH environment. $LD_LIBRARY_PATH and $BGW_BIN is set, too. See BerkeleyGW environments.
Example with Version 1.1

$ ls -F $BGW_BIN_DIR
absorption.cplx.x*     epsilon.real.x*	       printchi.cplx.x*
absorption.real.x*     epsinvomega.cplx.x*     printchi.real.x*
assemble_manual.sh*    epsinvomega.real.x*     printsvninfo.x*
backport.sh*	       epsmat_merge.cplx.x*    qp_shifts.py*
bgw2para.cplx.x*       epsmat_merge.real.x*    qptlist.pl*
bgw2para.real.x*       epsomega.cplx.x*        rho2cd.x*
bseascbin.cplx.x*      epsomega.real.x*        sapo.cplx.x*
bseascbin.real.x*      eqp.py*		       sapo.real.x*
bsebinasc.cplx.x*      fix_occ.x*	       scissors2eqp.x*
bsebinasc.real.x*      icm.x*		       siesta2bgw.cplx.x*
convert_old_to_new.x*  inteqp.cplx.x*	       siesta2bgw.real.x*
degeneracy_check.x*    inteqp.real.x*	       sig2wan.x*
epm2bgw.cplx.sh*       kernel.cplx.x*	       sigma.cplx.x*
epm2bgw.cplx_spin.sh*  kernel.real.x*	       sigma.real.x*
epm2bgw.sh*	       kgrid.x*		       sum_degenerate_excitons.py*
epm2bgw.x*	       kptlist.pl*	       summarize_eigenvectors.cplx.x*
epm.x*		       mf_convert_wrapper.sh*  summarize_eigenvectors.real.x*
eps0sym.cplx.x*        mf_convert.x*	       surface.x*
eps0sym.real.x*        offdiag.cplx.x*	       wfn_dotproduct.x*
epsascbin.cplx.x*      offdiag.real.x*	       wfnmerge.x*
epsascbin.real.x*      ploteps.cplx.x*	       wfn_rho_vxc_info.x*
epsbinasc.cplx.x*      ploteps.real.x*	       wfn_time_reversal.x*
epsbinasc.real.x*      plotxct.cplx.x*
epsilon.cplx.x*        plotxct.real.x*

All '.x*' files are executable.

  • *.real.x: executables in 'real'-mode
  • *.cplx.x: executables in 'complex'-mode
  • *.py: Python wrappers/scripts
  • *.pl: Perl scripts

4.3 Disk Usage

Please change to a local directory or to your local workspace (preferred) before starting your calculations.

'bgw_repo' is an example name of a repository you created by using the command 'ws_allocate'.

$ cd $(ws_find bgw_repo)
['your-id'-bgw_repo-0]$ pwd
/work/workspace/scratch/'your-id'-bgw_repo-0
['your-id'-bgw_repo-0]$ 


5 Examples

You'll find some examples and documentation at this place inside the BerkeleyGW- home.

$ ls -x $BGW_HOME/bwhpc-examples
README.examples  README.testsuite
$ ls -x $BGW_EXA_DIR
examples  manual.html  testsuite


6 BerkeleyGW-Specific Environments

To see a list of all BerkeleyGW environments set by the 'module load'-command use 'env | grep BGW'. Or use the command 'module display chem/berkeleygw'.
Example (Version 1.1)

$ module list
Currently Loaded Modulefiles:
  1) compiler/intel/15.0         3) numlib/mkl/11.2.3
  2) mpi/impi/5.0.3-intel-15.0   4) chem/berkeleygw/1.1
$ env | grep BGW
BGW_BIN=/opt/bwhpc/common/chem/berkeleygw/1.1/bin
BGW_HOME=/opt/bwhpc/common/chem/berkeleygw/1.1
BGW_VERSION=1.1
BGW_INCLUDE_DIR=/opt/bwhpc/common/chem/berkeleygw/1.1/include
BGW_BIN_DIR=/opt/bwhpc/common/chem/berkeleygw/1.1/bin
BGW_LIB_DIR=/opt/bwhpc/common/chem/berkeleygw/1.1/lib
BGW_EXA_DIR=/opt/bwhpc/common/chem/berkeleygw/1.1/share/BerkeleyGW


7 Version-Specific Information

For a more detailed information specific to a specific BerkeleyGW version, see the information available via the module system with the command 'module help chem/berkeleygw.
For a small abstract what BerkeleyGW is about use the command 'module whatis chem/berkeleygw'
Examples

$ module whatis chem/berkeleygw
chem/berkeleygw      : Bethe-Salpeter Equation computer package V.: 1.1. Real and Complex binaries.
$ :
$ module help chem/berkeleygw
----------- Module Specific Help for 'chem/berkeleygw/1.1' --------
  The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle
  properties and the optical responses of a large variety of materials from bulk 
  periodic crystals to nanostructures such as slabs, wires and molecules. 
[...]
DOKUMENTATION:
*  Get started/details:
   http://berkeleygw.org
*  Full manual:
   /opt/bwhpc/common/chem/berkeleygw/1.1/manual
*  BerkeleyGW example-data and testsuite can be found here:
   /opt/bwhpc/common/chem/berkeleygw/1.1/share/BerkeleyGW
*  BerkeleyGW Training Material:
   https://sites.google.com/site/berkeleygw2014/schedule 
[...]