mirror of https://gitlab.com/QEF/q-e.git
Example for using wannier90 with open_grid.x, bypassing the nscf calculation
This commit is contained in:
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@ -23,8 +23,15 @@ include/c_defs.h
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install/config.log
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install/config.status
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install/configure.msg
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install/make-*
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install/configure-*
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install/uncompress-*
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test-suite/*/test.err.*
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test-suite/*/test.out.*
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*/results
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S3DE
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D3Q
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W90
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archive/wannier90-*tgz
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wannier90-*
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tempdir
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@ -0,0 +1,101 @@
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This example shows how to use pw2wannier90.x in conjunction with
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Wannier90 (http://www.wannier.org) to obtain maximally-localised
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Wannier functions (MLWFs) for the valence bands of diamond.
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Wannier90 may be run in two modes, 'library' and 'standalone',
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and both of these are demonstrated.
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The Wannier90 code and library (available for download from
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http://www.wannier.org under the GNU General Public License) are required.
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For operation in library mode, the pw2wannier90 post-processing code must
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be linked at compile time to the Wannier90 library. Instructions for
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compilation of Wannier90 can be found in the documentation that comes with
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the distribution.
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The calculation proceeds as follows (for the meaning of the cited input
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variables see the bottom of this file)
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1) make a self-consistent calculation for diamond (input=diamond.scf.in,
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output=diamond.scf.out). The number of computed bands is internally
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computed as half the number of electrons in the unit cell
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(4 in this case).
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2) call open_grid to use symmetry to obtain the full grid of k-points
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from the reduced one. The same outdir is used, but the prefix is changed
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adding "_open" at the end. Note that you cannot chaneg the number of bands
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with this procedure. The code also print on output a list of the k-points
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in the opened grid, copy this list to the input file of wannier90, in the
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appropriate place
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-- From here on, the calculation continues exactly like in the wannier90 example
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3) STAND-ALONE MODE
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(3a) run Wannier90 (input=wannier.sa.win, output=wannier.sa.wout) to
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generate a list of the required overlap elements between states at
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different k-points. This information is written to a file called
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diamond.sa.nnkp
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(3b) run pw2wannier90 (input=diamond.pw2wan.sa.in,
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output=diamond.pw2wan.sa.out) to compute the overlap between Bloch
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states, the projections for the starting guess and the eigenvalue
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of each Bloch eigenstate (written to the diamond.sa.mmn,
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diamond.sa.amn and diamond.sa.eig files, respectively).
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(3c) run Wannier90 (input=wannier.sa.win, output=wannier.sa.wout) to
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obtain the MLWF centres and spreads.
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4) LIBRARY MODE
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!! pw2wannier90.x has to be compiled with the -D__WANLIB and
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!! libwannier.a has to be linked
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(4a) run pw2wannier90 in library mode to obtain the MLWF centres
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and spreads (input=diamond.lib.win, diamond.pw2wan.lib.in,
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output=diamond.lib.wout, diamond.pw2wan.lib.out).
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N.B.
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(i) The WAN_DIR variable in the run_example script must be set to the
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directory of the wannier90 executable.
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(ii) Multiple CPUs: distribution of k-points (the -npool command line option)
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is not yet supported, only G-vectors.
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(iii) To run in library mode, pw2wannier90 must be linked to the wannier
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library. To do so, compile the Wannier90 library, libwannier.a,
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following the instructions in the Wannier90 documentation (for the
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impatient, type 'make lib' in the Wannier90 root directory). Then make
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the following changes to the espresso make.sys file, and recompile
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pw2wannier90:
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+ Add -D__WANLIB to the DFLAGS variable
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DFLAGS = -D__WANLIB ...
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+ Add a new variable WANLIB to specify location of Wannier library
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WANLIB = -L/path/of/wannier/library -lwannier
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+ Add $(WANLIB) to the LIBS variable
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LIBS = $(WANLIB) $(LAPACK_LIBS) $(BLAS_LIBS) ...
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Input variables for pw2wannier90:
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outdir : location of temporary output files
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prefix : pwscf filename prefix
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seedname : wannier90 input/output filename prefix
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wan_mode : 'standalone' or 'library' [1]
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write_mmn : (logical) compute M_mn matrix [1]
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write_amn : (logical) compute A_mn matrix [1]
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write_unk : (logical) write wavefunctions to file [1]
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wvfn_formatted : (logical) formatted or unformatted output for wavefunctions
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reduce_unk : (logical) output wavefunctions on a coarse grid to save memory
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spin_component : 'none', 'up' or 'down'
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Please report problems and suggestions to Stefano de Gironcoli
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(degironc@sissa.it), Arash Mostofi (mostofi@mit.edu) and
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Jonathan Yates (jry20@cam.ac.uk).
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[1] For more details see Wannier90 documentation at http://www.wannier.org
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@ -0,0 +1,96 @@
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num_wann = 4
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num_iter = 20
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begin atoms_frac
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C -0.2500 -0.250 -0.25000
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C 0.00000 0.0000 0.000000
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end atoms_frac
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begin projections
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f=0.0,0.0,0.0:s
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f=0.0,0.0,0.5:s
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f=0.0,0.5,0.0:s
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f=0.5,0.0,0.0:s
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end projections
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#begin unit_cell_cart
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#-1.613990 0.000000 1.613990
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# 0.000000 1.613990 1.613990
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#-1.613990 1.613990 0.000000
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#end unit_cell_cart
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begin unit_cell_cart
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bohr
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-3.050 0.000 3.050
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0.000 3.050 3.050
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-3.050 3.050 0.000
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end_unit_cell_cart
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mp_grid : 4 4 4
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begin kpoints
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0.000000000000000 0.000000000000000 0.000000000000000 0.0156250000
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0.000000000000000 0.000000000000000 0.250000000000000 0.0156250000
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0.000000000000000 0.000000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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0.000000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.000000000000000 0.250000000000000 0.250000000000000 0.0156250000
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0.000000000000000 0.250000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.250000000000000 -0.250000000000000 0.0156250000
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0.000000000000000 -0.500000000000000 0.000000000000000 0.0156250000
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0.000000000000000 -0.500000000000000 0.250000000000000 0.0156250000
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0.000000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.500000000000000 -0.250000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 0.250000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 0.500000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
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0.250000000000000 0.000000000000000 -0.500000000000000 0.0156250000
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0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.250000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.500000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.750000000000000 0.0156250000
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0.250000000000000 -0.500000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
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-0.750000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
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0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
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0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.750000000000000 0.250000000000000 0.0156250000
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0.250000000000000 -0.250000000000000 0.500000000000000 0.0156250000
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-0.750000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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-0.500000000000000 0.000000000000000 0.000000000000000 0.0156250000
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-0.500000000000000 0.000000000000000 0.250000000000000 0.0156250000
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0.500000000000000 0.000000000000000 0.500000000000000 0.0156250000
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0.500000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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-0.500000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.500000000000000 0.250000000000000 0.250000000000000 0.0156250000
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-0.500000000000000 -0.750000000000000 -0.500000000000000 0.0156250000
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-0.500000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
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-0.500000000000000 -0.500000000000000 0.000000000000000 0.0156250000
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-0.500000000000000 -0.500000000000000 -0.750000000000000 0.0156250000
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0.500000000000000 0.500000000000000 0.500000000000000 0.0156250000
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0.500000000000000 0.500000000000000 0.750000000000000 0.0156250000
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0.500000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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0.500000000000000 0.750000000000000 0.250000000000000 0.0156250000
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0.500000000000000 0.750000000000000 0.500000000000000 0.0156250000
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-0.500000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 0.500000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.750000000000000 0.250000000000000 0.250000000000000 0.0156250000
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-0.250000000000000 0.250000000000000 -0.500000000000000 0.0156250000
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-0.250000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 0.500000000000000 0.000000000000000 0.0156250000
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-0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
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0.750000000000000 0.500000000000000 0.500000000000000 0.0156250000
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-0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 -0.750000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 -0.500000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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end kpoints
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@ -0,0 +1,4 @@
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&inputpp
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outdir = '/home/paulatto/espresso/tempdir/'
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prefix = 'di'
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/
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@ -0,0 +1,186 @@
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Program OPEN_GRID v.6.2 starts on 4Apr2018 at 13: 9:12
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading nscf_save data
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Reading data from directory:
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/home/paulatto/espresso/tempdir/di.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 49 49 18 477 477 102
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Max 50 50 19 481 481 104
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Sum 199 199 73 1917 1917 411
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EXX: setup a grid of 64 q-points centered on each k-point
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(k+q)-points:
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0.0000000 0.0000000 0.0000000 1 1
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-0.2500000 0.2500000 -0.2500000 2 1
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0.5000000 -0.5000000 0.5000000 3 1
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0.2500000 -0.2500000 0.2500000 2 -1
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0.2500000 0.2500000 0.2500000 2 3
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0.0000000 0.5000000 0.0000000 4 1
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0.7500000 -0.2500000 0.7500000 5 1
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0.5000000 0.0000000 0.5000000 6 1
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-0.5000000 -0.5000000 -0.5000000 3 3
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-0.7500000 -0.2500000 -0.7500000 5 3
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0.0000000 -1.0000000 0.0000000 7 1
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0.7500000 0.2500000 0.7500000 5 -3
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-0.2500000 -0.2500000 -0.2500000 2 -3
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-0.5000000 0.0000000 -0.5000000 6 -1
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-0.7500000 0.2500000 -0.7500000 5 -1
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0.0000000 -0.5000000 0.0000000 4 -1
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-0.2500000 -0.2500000 0.2500000 2 4
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-0.5000000 0.0000000 0.0000000 4 -9
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0.2500000 -0.7500000 0.7500000 5 10
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0.0000000 -0.5000000 0.5000000 6 10
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0.0000000 0.0000000 0.5000000 4 5
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-0.2500000 0.2500000 0.2500000 2 -2
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-0.5000000 0.5000000 0.0000000 6 7
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-0.7500000 0.7500000 -0.2500000 5 -8
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-0.7500000 -0.7500000 -0.2500000 5 6
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0.0000000 0.5000000 0.5000000 6 9
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0.7500000 -0.2500000 -0.7500000 5 -2
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-0.5000000 -1.0000000 0.0000000 8 1
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-0.5000000 -0.5000000 0.0000000 6 -5
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0.2500000 0.7500000 0.7500000 5 -12
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-1.0000000 0.0000000 -0.5000000 8 9
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0.7500000 0.2500000 -0.7500000 5 4
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0.5000000 0.5000000 -0.5000000 3 4
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0.2500000 0.7500000 -0.7500000 5 11
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-1.0000000 0.0000000 0.0000000 7 9
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-0.2500000 -0.7500000 0.7500000 5 -11
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0.7500000 0.7500000 -0.2500000 5 5
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-0.5000000 0.0000000 0.5000000 6 2
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0.2500000 -0.7500000 -0.7500000 5 -9
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0.0000000 -0.5000000 -1.0000000 8 5
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0.0000000 0.0000000 -1.0000000 7 5
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0.7500000 -0.7500000 -0.2500000 5 -7
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-0.5000000 0.5000000 0.5000000 3 2
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-0.7500000 0.7500000 0.2500000 5 7
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-0.7500000 -0.7500000 0.2500000 5 -5
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0.0000000 0.5000000 1.0000000 8 -5
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-0.2500000 0.7500000 0.7500000 5 9
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0.5000000 0.0000000 -0.5000000 6 -2
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0.2500000 0.2500000 -0.2500000 2 -4
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0.0000000 0.5000000 -0.5000000 6 -10
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-0.2500000 0.7500000 -0.7500000 5 -10
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0.5000000 0.0000000 0.0000000 4 9
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||||
0.5000000 0.5000000 0.0000000 6 5
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-0.7500000 -0.2500000 0.7500000 5 -4
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1.0000000 0.0000000 0.5000000 8 -9
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||||
-0.2500000 -0.7500000 -0.7500000 5 12
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0.7500000 0.7500000 0.2500000 5 -6
|
||||
0.5000000 1.0000000 0.0000000 8 -1
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-0.7500000 0.2500000 0.7500000 5 2
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0.0000000 -0.5000000 -0.5000000 6 -9
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||||
0.0000000 0.0000000 -0.5000000 4 -5
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0.7500000 -0.7500000 0.2500000 5 8
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0.5000000 -0.5000000 0.0000000 6 -7
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0.2500000 -0.2500000 -0.2500000 2 2
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EXX grid: 1917 G-vectors FFT dimensions: ( 18, 18, 18)
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Writing output data file di_open.save
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Grid of q-points
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Dimensions: 4 4 4
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Shift: 0 0 0
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List to be put in the .win file of wannier90: (already in crystal/fractionary coordinates):
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0.000000000000000 0.000000000000000 0.000000000000000 0.0156250000
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0.000000000000000 0.000000000000000 0.250000000000000 0.0156250000
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||||
0.000000000000000 0.000000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 -0.500000000000000 0.0156250000
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||||
0.000000000000000 0.250000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 0.250000000000000 0.0156250000
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||||
0.000000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
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||||
0.000000000000000 0.500000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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||||
0.000000000000000 -0.250000000000000 0.250000000000000 0.0156250000
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||||
0.000000000000000 -0.250000000000000 0.500000000000000 0.0156250000
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||||
0.000000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
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||||
0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 -0.500000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
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||||
0.250000000000000 0.250000000000000 0.250000000000000 0.0156250000
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||||
0.250000000000000 0.250000000000000 0.500000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.750000000000000 0.0156250000
|
||||
0.250000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
|
||||
-0.750000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
|
||||
0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.750000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 -0.250000000000000 0.500000000000000 0.0156250000
|
||||
-0.750000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
-0.500000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.500000000000000 0.000000000000000 0.500000000000000 0.0156250000
|
||||
0.500000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.500000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
-0.500000000000000 -0.750000000000000 -0.500000000000000 0.0156250000
|
||||
-0.500000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
-0.500000000000000 -0.500000000000000 -0.750000000000000 0.0156250000
|
||||
0.500000000000000 0.500000000000000 0.500000000000000 0.0156250000
|
||||
0.500000000000000 0.500000000000000 0.750000000000000 0.0156250000
|
||||
0.500000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.500000000000000 0.750000000000000 0.250000000000000 0.0156250000
|
||||
0.500000000000000 0.750000000000000 0.500000000000000 0.0156250000
|
||||
-0.500000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.500000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.750000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.250000000000000 -0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.500000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
|
||||
0.750000000000000 0.500000000000000 0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.750000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
|
||||
OPEN_GRID : 0.11s CPU 0.12s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13: 9:12 4Apr2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
--------------------------------------------------------------------------
|
||||
mpirun noticed that process rank 3 with PID 13341 on node naquite exited on signal 6 (Aborted).
|
||||
--------------------------------------------------------------------------
|
|
@ -0,0 +1,10 @@
|
|||
&inputpp
|
||||
outdir = '/home/paulatto/espresso/tempdir/'
|
||||
prefix = 'di'
|
||||
seedname = 'diamond.lib'
|
||||
spin_component = 'none'
|
||||
write_mmn = .true.
|
||||
write_amn = .true.
|
||||
write_unk = .false.
|
||||
wan_mode = 'library'
|
||||
/
|
|
@ -0,0 +1,10 @@
|
|||
&inputpp
|
||||
outdir = '/home/paulatto/espresso/tempdir/'
|
||||
prefix = 'di_open'
|
||||
seedname = 'diamond.sa'
|
||||
spin_component = 'none'
|
||||
write_mmn = .true.
|
||||
write_amn = .true.
|
||||
write_unk = .false.
|
||||
wan_mode = 'standalone'
|
||||
/
|
|
@ -0,0 +1,129 @@
|
|||
|
||||
Program PW2WANNIER v.6.2 starts on 4Apr2018 at 13: 9:12
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 4 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
|
||||
Reading nscf_save data
|
||||
|
||||
Reading data from directory:
|
||||
/home/paulatto/espresso/tempdir/di_open.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 49 49 18 477 477 102
|
||||
Max 50 50 19 481 481 104
|
||||
Sum 199 199 73 1917 1917 411
|
||||
|
||||
|
||||
Spin CASE ( default = unpolarized )
|
||||
|
||||
Wannier mode is: standalone
|
||||
|
||||
-----------------
|
||||
*** Reading nnkp
|
||||
-----------------
|
||||
|
||||
Checking info from wannier.nnkp file
|
||||
|
||||
- Real lattice is ok
|
||||
- Reciprocal lattice is ok
|
||||
- K-points are ok
|
||||
- Number of wannier functions is ok ( 4)
|
||||
- All guiding functions are given
|
||||
|
||||
Projections:
|
||||
0.000000 0.000000 0.000000 0 1 1 1.000000
|
||||
-0.250000 0.250000 0.000000 0 1 1 1.000000
|
||||
0.000000 0.250000 0.250000 0 1 1 1.000000
|
||||
-0.250000 0.000000 0.250000 0 1 1 1.000000
|
||||
|
||||
Reading data about k-point neighbours
|
||||
|
||||
All neighbours are found
|
||||
|
||||
Opening pp-files
|
||||
|
||||
|
||||
---------------
|
||||
*** Compute A
|
||||
---------------
|
||||
|
||||
AMN: iknum = 64
|
||||
1 2 3 4 5 6 7 8 9 10
|
||||
11 12 13 14 15 16 17 18 19 20
|
||||
21 22 23 24 25 26 27 28 29 30
|
||||
31 32 33 34 35 36 37 38 39 40
|
||||
41 42 43 44 45 46 47 48 49 50
|
||||
51 52 53 54 55 56 57 58 59 60
|
||||
61 62 63 64
|
||||
|
||||
AMN calculated
|
||||
|
||||
---------------
|
||||
*** Compute M
|
||||
---------------
|
||||
|
||||
MMN: iknum = 64
|
||||
1 2 3 4 5 6 7 8 9 10
|
||||
11 12 13 14 15 16 17 18 19 20
|
||||
21 22 23 24 25 26 27 28 29 30
|
||||
31 32 33 34 35 36 37 38 39 40
|
||||
41 42 43 44 45 46 47 48 49 50
|
||||
51 52 53 54 55 56 57 58 59 60
|
||||
61 62 63 64
|
||||
|
||||
MMN calculated
|
||||
|
||||
-----------------------------------
|
||||
*** Orbital terms are not computed
|
||||
-----------------------------------
|
||||
|
||||
----------------
|
||||
*** Write bands
|
||||
----------------
|
||||
|
||||
|
||||
-----------------------------
|
||||
*** Plot info is not printed
|
||||
-----------------------------
|
||||
|
||||
-----------------------------
|
||||
*** Parity info is not printed
|
||||
-----------------------------
|
||||
|
||||
------------
|
||||
*** Stop pp
|
||||
------------
|
||||
|
||||
|
||||
init_pw2wan : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||
compute_amn : 0.52s CPU 0.55s WALL ( 1 calls)
|
||||
compute_mmn : 0.20s CPU 0.23s WALL ( 1 calls)
|
||||
|
||||
PW2WANNIER : 0.60s CPU 0.64s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13: 9:13 4Apr2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,256 @@
|
|||
1 1 -6.423483922914
|
||||
2 1 19.431947004888
|
||||
3 1 19.431947004888
|
||||
4 1 19.431947004888
|
||||
1 2 -4.363963335646
|
||||
2 2 11.195968848356
|
||||
3 2 17.124165239381
|
||||
4 2 17.124165239381
|
||||
1 3 1.355382312771
|
||||
2 3 2.092649596443
|
||||
3 3 15.836012188466
|
||||
4 3 15.836012188466
|
||||
1 4 -4.363963335646
|
||||
2 4 11.195968848356
|
||||
3 4 17.124165239381
|
||||
4 4 17.124165239381
|
||||
1 5 -4.363963335646
|
||||
2 5 11.195968848356
|
||||
3 5 17.124165239381
|
||||
4 5 17.124165239381
|
||||
1 6 -3.667555670081
|
||||
2 6 13.890234023788
|
||||
3 6 13.890234023788
|
||||
4 6 14.604442847876
|
||||
1 7 1.011586491263
|
||||
2 7 6.117322590781
|
||||
3 7 10.947910145051
|
||||
4 7 12.942360338164
|
||||
1 8 -0.984105169075
|
||||
2 8 8.995402960001
|
||||
3 8 9.481453737115
|
||||
4 8 15.432386871287
|
||||
1 9 1.355382312771
|
||||
2 9 2.092649596443
|
||||
3 9 15.836012188466
|
||||
4 9 15.836012188466
|
||||
1 10 1.011586491263
|
||||
2 10 6.117322590781
|
||||
3 10 10.947910145051
|
||||
4 10 12.942360338164
|
||||
1 11 4.270283060014
|
||||
2 11 4.270350331709
|
||||
3 11 11.066669689985
|
||||
4 11 11.066669689985
|
||||
1 12 1.011586491263
|
||||
2 12 6.117322590781
|
||||
3 12 10.947910145051
|
||||
4 12 12.942360338164
|
||||
1 13 -4.363963335646
|
||||
2 13 11.195968848356
|
||||
3 13 17.124165239381
|
||||
4 13 17.124165239381
|
||||
1 14 -0.984105169075
|
||||
2 14 8.995402960001
|
||||
3 14 9.481453737115
|
||||
4 14 15.432386871287
|
||||
1 15 1.011586491263
|
||||
2 15 6.117322590781
|
||||
3 15 10.947910145051
|
||||
4 15 12.942360338164
|
||||
1 16 -3.667555670081
|
||||
2 16 13.890234023788
|
||||
3 16 13.890234023788
|
||||
4 16 14.604442847876
|
||||
1 17 -4.363963335646
|
||||
2 17 11.195968848356
|
||||
3 17 17.124165239381
|
||||
4 17 17.124165239381
|
||||
1 18 -3.667555670081
|
||||
2 18 13.890234023788
|
||||
3 18 13.890234023788
|
||||
4 18 14.604442847876
|
||||
1 19 1.011586491263
|
||||
2 19 6.117322590781
|
||||
3 19 10.947910145051
|
||||
4 19 12.942360338164
|
||||
1 20 -0.984105169075
|
||||
2 20 8.995402960001
|
||||
3 20 9.481453737115
|
||||
4 20 15.432386871287
|
||||
1 21 -3.667555670081
|
||||
2 21 13.890234023788
|
||||
3 21 13.890234023788
|
||||
4 21 14.604442847876
|
||||
1 22 -4.363963335646
|
||||
2 22 11.195968848356
|
||||
3 22 17.124165239381
|
||||
4 22 17.124165239381
|
||||
1 23 -0.984105169075
|
||||
2 23 8.995402960001
|
||||
3 23 9.481453737115
|
||||
4 23 15.432386871287
|
||||
1 24 1.011586491263
|
||||
2 24 6.117322590781
|
||||
3 24 10.947910145051
|
||||
4 24 12.942360338164
|
||||
1 25 1.011586491263
|
||||
2 25 6.117322590781
|
||||
3 25 10.947910145051
|
||||
4 25 12.942360338164
|
||||
1 26 -0.984105169075
|
||||
2 26 8.995402960001
|
||||
3 26 9.481453737115
|
||||
4 26 15.432386871287
|
||||
1 27 1.011586491263
|
||||
2 27 6.117322590781
|
||||
3 27 10.947910145051
|
||||
4 27 12.942360338164
|
||||
1 28 5.730758423160
|
||||
2 28 5.730838557281
|
||||
3 28 7.962324188150
|
||||
4 28 7.962329102032
|
||||
1 29 -0.984105169075
|
||||
2 29 8.995402960001
|
||||
3 29 9.481453737115
|
||||
4 29 15.432386871287
|
||||
1 30 1.011586491263
|
||||
2 30 6.117322590781
|
||||
3 30 10.947910145051
|
||||
4 30 12.942360338164
|
||||
1 31 5.730758423160
|
||||
2 31 5.730838557281
|
||||
3 31 7.962324188150
|
||||
4 31 7.962329102032
|
||||
1 32 1.011586491263
|
||||
2 32 6.117322590781
|
||||
3 32 10.947910145051
|
||||
4 32 12.942360338164
|
||||
1 33 1.355382312771
|
||||
2 33 2.092649596443
|
||||
3 33 15.836012188466
|
||||
4 33 15.836012188466
|
||||
1 34 1.011586491263
|
||||
2 34 6.117322590781
|
||||
3 34 10.947910145051
|
||||
4 34 12.942360338164
|
||||
1 35 4.270283060014
|
||||
2 35 4.270350331709
|
||||
3 35 11.066669689985
|
||||
4 35 11.066669689985
|
||||
1 36 1.011586491263
|
||||
2 36 6.117322590781
|
||||
3 36 10.947910145051
|
||||
4 36 12.942360338164
|
||||
1 37 1.011586491263
|
||||
2 37 6.117322590781
|
||||
3 37 10.947910145051
|
||||
4 37 12.942360338164
|
||||
1 38 -0.984105169075
|
||||
2 38 8.995402960001
|
||||
3 38 9.481453737115
|
||||
4 38 15.432386871287
|
||||
1 39 1.011586491263
|
||||
2 39 6.117322590781
|
||||
3 39 10.947910145051
|
||||
4 39 12.942360338164
|
||||
1 40 5.730758423160
|
||||
2 40 5.730838557281
|
||||
3 40 7.962324188150
|
||||
4 40 7.962329102032
|
||||
1 41 4.270283060014
|
||||
2 41 4.270350331709
|
||||
3 41 11.066669689985
|
||||
4 41 11.066669689985
|
||||
1 42 1.011586491263
|
||||
2 42 6.117322590781
|
||||
3 42 10.947910145051
|
||||
4 42 12.942360338164
|
||||
1 43 1.355382312771
|
||||
2 43 2.092649596443
|
||||
3 43 15.836012188466
|
||||
4 43 15.836012188466
|
||||
1 44 1.011586491263
|
||||
2 44 6.117322590781
|
||||
3 44 10.947910145051
|
||||
4 44 12.942360338164
|
||||
1 45 1.011586491263
|
||||
2 45 6.117322590781
|
||||
3 45 10.947910145051
|
||||
4 45 12.942360338164
|
||||
1 46 5.730758423160
|
||||
2 46 5.730838557281
|
||||
3 46 7.962324188150
|
||||
4 46 7.962329102032
|
||||
1 47 1.011586491263
|
||||
2 47 6.117322590781
|
||||
3 47 10.947910145051
|
||||
4 47 12.942360338164
|
||||
1 48 -0.984105169075
|
||||
2 48 8.995402960001
|
||||
3 48 9.481453737115
|
||||
4 48 15.432386871287
|
||||
1 49 -4.363963335646
|
||||
2 49 11.195968848356
|
||||
3 49 17.124165239381
|
||||
4 49 17.124165239381
|
||||
1 50 -0.984105169075
|
||||
2 50 8.995402960001
|
||||
3 50 9.481453737115
|
||||
4 50 15.432386871287
|
||||
1 51 1.011586491263
|
||||
2 51 6.117322590781
|
||||
3 51 10.947910145051
|
||||
4 51 12.942360338164
|
||||
1 52 -3.667555670081
|
||||
2 52 13.890234023788
|
||||
3 52 13.890234023788
|
||||
4 52 14.604442847876
|
||||
1 53 -0.984105169075
|
||||
2 53 8.995402960001
|
||||
3 53 9.481453737115
|
||||
4 53 15.432386871287
|
||||
1 54 1.011586491263
|
||||
2 54 6.117322590781
|
||||
3 54 10.947910145051
|
||||
4 54 12.942360338164
|
||||
1 55 5.730758423160
|
||||
2 55 5.730838557281
|
||||
3 55 7.962324188150
|
||||
4 55 7.962329102032
|
||||
1 56 1.011586491263
|
||||
2 56 6.117322590781
|
||||
3 56 10.947910145051
|
||||
4 56 12.942360338164
|
||||
1 57 1.011586491263
|
||||
2 57 6.117322590781
|
||||
3 57 10.947910145051
|
||||
4 57 12.942360338164
|
||||
1 58 5.730758423160
|
||||
2 58 5.730838557281
|
||||
3 58 7.962324188150
|
||||
4 58 7.962329102032
|
||||
1 59 1.011586491263
|
||||
2 59 6.117322590781
|
||||
3 59 10.947910145051
|
||||
4 59 12.942360338164
|
||||
1 60 -0.984105169075
|
||||
2 60 8.995402960001
|
||||
3 60 9.481453737115
|
||||
4 60 15.432386871287
|
||||
1 61 -3.667555670081
|
||||
2 61 13.890234023788
|
||||
3 61 13.890234023788
|
||||
4 61 14.604442847876
|
||||
1 62 1.011586491263
|
||||
2 62 6.117322590781
|
||||
3 62 10.947910145051
|
||||
4 62 12.942360338164
|
||||
1 63 -0.984105169075
|
||||
2 63 8.995402960001
|
||||
3 63 9.481453737115
|
||||
4 63 15.432386871287
|
||||
1 64 -4.363963335646
|
||||
2 64 11.195968848356
|
||||
3 64 17.124165239381
|
||||
4 64 17.124165239381
|
|
@ -0,0 +1,615 @@
|
|||
File written on 4Apr2018 at 13:09:12
|
||||
|
||||
calc_only_A : F
|
||||
|
||||
begin real_lattice
|
||||
-1.6139905 0.0000000 1.6139905
|
||||
0.0000000 1.6139905 1.6139905
|
||||
-1.6139905 1.6139905 0.0000000
|
||||
end real_lattice
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end recip_lattice
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|
||||
56 60 0 0 0
|
||||
56 8 0 -1 0
|
||||
56 52 0 -1 0
|
||||
56 53 0 -1 0
|
||||
56 55 0 -1 0
|
||||
56 35 -1 -1 -1
|
||||
57 53 0 0 0
|
||||
57 58 0 0 0
|
||||
57 9 0 1 0
|
||||
57 14 0 1 0
|
||||
57 40 0 1 0
|
||||
57 41 0 1 0
|
||||
57 60 0 1 0
|
||||
57 61 0 1 0
|
||||
58 37 0 0 0
|
||||
58 57 0 0 0
|
||||
58 10 0 1 0
|
||||
58 15 0 1 0
|
||||
58 54 -1 0 0
|
||||
58 59 -1 0 0
|
||||
58 42 0 1 1
|
||||
58 62 0 1 1
|
||||
59 38 0 0 0
|
||||
59 43 0 0 0
|
||||
59 11 1 1 1
|
||||
59 16 1 1 1
|
||||
59 60 1 1 1
|
||||
59 63 1 1 1
|
||||
59 58 1 0 0
|
||||
59 55 1 0 1
|
||||
60 13 0 0 0
|
||||
60 39 0 0 0
|
||||
60 56 0 0 0
|
||||
60 64 0 0 0
|
||||
60 12 0 -1 0
|
||||
60 57 0 -1 0
|
||||
60 44 -1 -1 -1
|
||||
60 59 -1 -1 -1
|
||||
61 2 0 0 0
|
||||
61 13 0 0 0
|
||||
61 49 0 0 0
|
||||
61 64 0 0 0
|
||||
61 62 0 0 1
|
||||
61 57 0 -1 0
|
||||
61 45 -1 0 0
|
||||
61 44 -1 -1 -1
|
||||
62 3 0 0 0
|
||||
62 63 0 0 0
|
||||
62 14 0 0 -1
|
||||
62 41 0 0 -1
|
||||
62 50 0 0 -1
|
||||
62 61 0 0 -1
|
||||
62 46 -1 -1 -1
|
||||
62 58 0 -1 -1
|
||||
63 4 0 0 0
|
||||
63 42 0 0 0
|
||||
63 62 0 0 0
|
||||
63 64 0 0 0
|
||||
63 15 0 0 -1
|
||||
63 51 0 0 -1
|
||||
63 47 -1 -1 -1
|
||||
63 59 -1 -1 -1
|
||||
64 1 0 0 0
|
||||
64 16 0 0 0
|
||||
64 48 0 0 0
|
||||
64 52 0 0 0
|
||||
64 60 0 0 0
|
||||
64 61 0 0 0
|
||||
64 63 0 0 0
|
||||
64 43 -1 -1 -1
|
||||
end nnkpts
|
||||
|
||||
begin exclude_bands
|
||||
0
|
||||
end exclude_bands
|
|
@ -0,0 +1,96 @@
|
|||
num_wann = 4
|
||||
num_iter = 20
|
||||
|
||||
begin atoms_frac
|
||||
C -0.2500 -0.250 -0.25000
|
||||
C 0.00000 0.0000 0.000000
|
||||
end atoms_frac
|
||||
|
||||
begin projections
|
||||
f=0.0,0.0,0.0:s
|
||||
f=0.0,0.0,0.5:s
|
||||
f=0.0,0.5,0.0:s
|
||||
f=0.5,0.0,0.0:s
|
||||
end projections
|
||||
|
||||
#begin unit_cell_cart
|
||||
#-1.613990 0.000000 1.613990
|
||||
# 0.000000 1.613990 1.613990
|
||||
#-1.613990 1.613990 0.000000
|
||||
#end unit_cell_cart
|
||||
|
||||
begin unit_cell_cart
|
||||
bohr
|
||||
-3.050 0.000 3.050
|
||||
0.000 3.050 3.050
|
||||
-3.050 3.050 0.000
|
||||
end_unit_cell_cart
|
||||
|
||||
mp_grid : 4 4 4
|
||||
|
||||
begin kpoints
|
||||
0.000000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.000000000000000 -0.500000000000000 0.0156250000
|
||||
0.000000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 -0.500000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
|
||||
0.000000000000000 0.500000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.500000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 -0.500000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.500000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.750000000000000 0.0156250000
|
||||
0.250000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
|
||||
-0.750000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
|
||||
0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.750000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 -0.250000000000000 0.500000000000000 0.0156250000
|
||||
-0.750000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
-0.500000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.500000000000000 0.000000000000000 0.500000000000000 0.0156250000
|
||||
0.500000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.500000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
-0.500000000000000 -0.750000000000000 -0.500000000000000 0.0156250000
|
||||
-0.500000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
-0.500000000000000 -0.500000000000000 -0.750000000000000 0.0156250000
|
||||
0.500000000000000 0.500000000000000 0.500000000000000 0.0156250000
|
||||
0.500000000000000 0.500000000000000 0.750000000000000 0.0156250000
|
||||
0.500000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.500000000000000 0.750000000000000 0.250000000000000 0.0156250000
|
||||
0.500000000000000 0.750000000000000 0.500000000000000 0.0156250000
|
||||
-0.500000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.500000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.750000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.250000000000000 -0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.500000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
|
||||
0.750000000000000 0.500000000000000 0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.750000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
end kpoints
|
|
@ -0,0 +1,495 @@
|
|||
|
||||
+---------------------------------------------------+
|
||||
| |
|
||||
| WANNIER90 |
|
||||
| |
|
||||
+---------------------------------------------------+
|
||||
| |
|
||||
| Welcome to the Maximally-Localized |
|
||||
| Generalized Wannier Functions code |
|
||||
| http://www.wannier.org |
|
||||
| |
|
||||
| Wannier90 v2.x Authors: |
|
||||
| Arash A. Mostofi (Imperial College London) |
|
||||
| Giovanni Pizzi (EPFL) |
|
||||
| Ivo Souza (Universidad del Pais Vasco) |
|
||||
| Jonathan R. Yates (University of Oxford) |
|
||||
| |
|
||||
| Wannier90 Contributors: |
|
||||
| Young-Su Lee (KIST, S. Korea) |
|
||||
| Matthew Shelley (Imperial College London) |
|
||||
| Nicolas Poilvert (Penn State University) |
|
||||
| Raffaello Bianco (Paris 6 and CNRS) |
|
||||
| Gabriele Sclauzero (ETH Zurich) |
|
||||
| David Strubbe (MIT, USA) |
|
||||
| Rei Sakuma (Lund University, Sweden) |
|
||||
| Yusuke Nomura (U. Tokyo, Japan) |
|
||||
| Takashi Koretsune (Riken, Japan) |
|
||||
| Yoshiro Nohara (ASMS Co. Ltd., Japan) |
|
||||
| Ryotaro Arita (Riken, Japan) |
|
||||
| Lorenzo Paulatto (UPMC Paris) |
|
||||
| Florian Thole (ETH Zurich) |
|
||||
| Pablo Garcia Fernandez (Unican, Spain) |
|
||||
| Dominik Gresch (ETH Zurich) |
|
||||
| Samuel Ponce (University of Oxford) |
|
||||
| Marco Gibertini (EPFL) |
|
||||
| Christian Stieger (ETHZ, CH) |
|
||||
| Stepan Tsirkin (Universidad del Pais Vasco) |
|
||||
| |
|
||||
| Wannier77 Authors: |
|
||||
| Nicola Marzari (EPFL) |
|
||||
| Ivo Souza (Universidad del Pais Vasco) |
|
||||
| David Vanderbilt (Rutgers University) |
|
||||
| |
|
||||
| Please cite |
|
||||
| |
|
||||
| [ref] "An updated version of Wannier90: |
|
||||
| A Tool for Obtaining Maximally Localised |
|
||||
| Wannier Functions", A. A. Mostofi, |
|
||||
| J. R. Yates, G. Pizzi, Y. S. Lee, |
|
||||
| I. Souza, D. Vanderbilt and N. Marzari, |
|
||||
| Comput. Phys. Commun. 185, 2309 (2014) |
|
||||
| http://dx.doi.org/10.1016/j.cpc.2014.05.003|
|
||||
| |
|
||||
| in any publications arising from the use of |
|
||||
| this code. For the method please cite |
|
||||
| |
|
||||
| [ref] "Maximally Localized Generalised Wannier |
|
||||
| Functions for Composite Energy Bands" |
|
||||
| N. Marzari and D. Vanderbilt |
|
||||
| Phys. Rev. B 56 12847 (1997) |
|
||||
| |
|
||||
| [ref] "Maximally Localized Wannier Functions |
|
||||
| for Entangled Energy Bands" |
|
||||
| I. Souza, N. Marzari and D. Vanderbilt |
|
||||
| Phys. Rev. B 65 035109 (2001) |
|
||||
| |
|
||||
| |
|
||||
| Copyright (c) 1996-2017 |
|
||||
| Arash A. Mostofi, Jonathan R. Yates, |
|
||||
| Young-Su Lee, Giovanni Pizzi, Ivo Souza, |
|
||||
| David Vanderbilt and Nicola Marzari |
|
||||
| |
|
||||
| Release: 2.1.0 13th January 2017 |
|
||||
| |
|
||||
| This program 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|
|
||||
| |
|
||||
| This program is distributed in the hope that it |
|
||||
| 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. |
|
||||
| |
|
||||
+---------------------------------------------------+
|
||||
| Execution started on 4Apr2018 at 13:09:13 |
|
||||
+---------------------------------------------------+
|
||||
|
||||
******************************************************************************
|
||||
* -> Using CODATA 2006 constant values *
|
||||
* (http://physics.nist.gov/cuu/Constants/index.html) *
|
||||
* -> Using Bohr value from CODATA *
|
||||
******************************************************************************
|
||||
|
||||
|
||||
------
|
||||
SYSTEM
|
||||
------
|
||||
|
||||
Lattice Vectors (Ang)
|
||||
a_1 -1.613990 0.000000 1.613990
|
||||
a_2 0.000000 1.613990 1.613990
|
||||
a_3 -1.613990 1.613990 0.000000
|
||||
|
||||
Unit Cell Volume: 8.40878 (Ang^3)
|
||||
|
||||
Reciprocal-Space Vectors (Ang^-1)
|
||||
b_1 -1.946475 -1.946475 1.946475
|
||||
b_2 1.946475 1.946475 1.946475
|
||||
b_3 -1.946475 1.946475 -1.946475
|
||||
|
||||
*----------------------------------------------------------------------------*
|
||||
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
|
||||
+----------------------------------------------------------------------------+
|
||||
| C 1 -0.25000 -0.25000 -0.25000 | 0.80700 -0.80700 -0.80700 |
|
||||
| C 2 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
|
||||
*----------------------------------------------------------------------------*
|
||||
|
||||
------------
|
||||
K-POINT GRID
|
||||
------------
|
||||
|
||||
Grid size = 4 x 4 x 4 Total points = 64
|
||||
|
||||
|
||||
*---------------------------------- MAIN ------------------------------------*
|
||||
| Number of Wannier Functions : 4 |
|
||||
| Number of input Bloch states : 4 |
|
||||
| Output verbosity (1=low, 5=high) : 1 |
|
||||
| Timing Level (1=low, 5=high) : 1 |
|
||||
| Optimisation (0=memory, 3=speed) : 3 |
|
||||
| Length Unit : Ang |
|
||||
| Post-processing setup (write *.nnkp) : F |
|
||||
| Using Gamma-only branch of algorithms : F |
|
||||
*----------------------------------------------------------------------------*
|
||||
*------------------------------- WANNIERISE ---------------------------------*
|
||||
| Total number of iterations : 20 |
|
||||
| Number of CG steps before reset : 5 |
|
||||
| Trial step length for line search : 2.000 |
|
||||
| Convergence tolerence : 0.100E-09 |
|
||||
| Convergence window : -1 |
|
||||
| Iterations between writing output : 1 |
|
||||
| Iterations between backing up to disk : 100 |
|
||||
| Write r^2_nm to file : F |
|
||||
| Write xyz WF centres to file : F |
|
||||
| Write on-site energies <0n|H|0n> to file : F |
|
||||
| Use guiding centre to control phases : F |
|
||||
| Use phases for initial projections : F |
|
||||
*----------------------------------------------------------------------------*
|
||||
Time to read parameters 0.003 (sec)
|
||||
|
||||
*---------------------------------- K-MESH ----------------------------------*
|
||||
+----------------------------------------------------------------------------+
|
||||
| Distance to Nearest-Neighbour Shells |
|
||||
| ------------------------------------ |
|
||||
| Shell Distance (Ang^-1) Multiplicity |
|
||||
| ----- ----------------- ------------ |
|
||||
| 1 0.842849 8 |
|
||||
| 2 0.973238 6 |
|
||||
| 3 1.376366 12 |
|
||||
| 4 1.613932 24 |
|
||||
| 5 1.685697 8 |
|
||||
| 6 1.946475 6 |
|
||||
| 7 2.121122 24 |
|
||||
| 8 2.176226 24 |
|
||||
| 9 2.383936 24 |
|
||||
| 10 2.528546 32 |
|
||||
| 11 2.752732 12 |
|
||||
| 12 2.878876 48 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| The b-vectors are chosen automatically |
|
||||
| The following shells are used: 1 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| Shell # Nearest-Neighbours |
|
||||
| ----- -------------------- |
|
||||
| 1 8 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
|
||||
+----------------------------------------------------------------------------+
|
||||
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
|
||||
| ---------------------------------------- |
|
||||
| No. b_k(x) b_k(y) b_k(z) w_b |
|
||||
| --- -------------------------------- -------- |
|
||||
| 1 -0.486619 0.486619 -0.486619 0.527876 |
|
||||
| 2 0.486619 -0.486619 0.486619 0.527876 |
|
||||
| 3 0.486619 0.486619 0.486619 0.527876 |
|
||||
| 4 -0.486619 -0.486619 -0.486619 0.527876 |
|
||||
| 5 -0.486619 -0.486619 0.486619 0.527876 |
|
||||
| 6 -0.486619 0.486619 0.486619 0.527876 |
|
||||
| 7 0.486619 0.486619 -0.486619 0.527876 |
|
||||
| 8 0.486619 -0.486619 -0.486619 0.527876 |
|
||||
+----------------------------------------------------------------------------+
|
||||
| b_k Directions (Ang^-1) |
|
||||
| ----------------------- |
|
||||
| No. x y z |
|
||||
| --- -------------------------------- |
|
||||
| 1 -0.486619 0.486619 -0.486619 |
|
||||
| 2 0.486619 0.486619 0.486619 |
|
||||
| 3 -0.486619 -0.486619 0.486619 |
|
||||
| 4 -0.486619 0.486619 0.486619 |
|
||||
+----------------------------------------------------------------------------+
|
||||
|
||||
*============================================================================*
|
||||
| MEMORY ESTIMATE |
|
||||
| Maximum RAM allocated during each phase of the calculation |
|
||||
*============================================================================*
|
||||
| Wannierise: 0.42 Mb |
|
||||
| plot_wannier: 0.42 Mb |
|
||||
*----------------------------------------------------------------------------*
|
||||
|
||||
Starting a new Wannier90 calculation ...
|
||||
|
||||
Time to get kmesh 0.019 (sec)
|
||||
|
||||
Reading overlaps from diamond.sa.mmn : Created on 4Apr2018 at 13: 9:12
|
||||
|
||||
Reading projections from diamond.sa.amn : Created on 4Apr2018 at 13: 9:12
|
||||
|
||||
Time to read overlaps 0.007 (sec)
|
||||
|
||||
Writing checkpoint file diamond.sa.chk... done
|
||||
|
||||
|
||||
*------------------------------- WANNIERISE ---------------------------------*
|
||||
+--------------------------------------------------------------------+<-- CONV
|
||||
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
|
||||
+--------------------------------------------------------------------+<-- CONV
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
Initial State
|
||||
WF centre and spread 1 ( 0.000027, -0.000027, -0.000027 ) 4.43725787
|
||||
WF centre and spread 2 ( -0.549747, 0.549747, -0.291910 ) 1.31867548
|
||||
WF centre and spread 3 ( 0.291910, 0.549747, 0.549747 ) 1.31867547
|
||||
WF centre and spread 4 ( -0.549747, -0.291910, 0.549747 ) 1.31867549
|
||||
Sum of centres and spreads ( -0.807557, 0.807557, 0.807557 ) 8.39328431
|
||||
|
||||
0 0.839E+01 0.0000000000 8.3932843051 0.03 <-- CONV
|
||||
O_D= 3.6665969 O_OD= 2.7705066 O_TOT= 8.3932843 <-- SPRD
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 1
|
||||
WF centre and spread 1 ( 0.204771, -0.204771, -0.204771 ) 3.53852648
|
||||
WF centre and spread 2 ( -0.505483, 0.505483, -0.286522 ) 1.72972542
|
||||
WF centre and spread 3 ( 0.286522, 0.505483, 0.505483 ) 1.72972542
|
||||
WF centre and spread 4 ( -0.505483, -0.286522, 0.505483 ) 1.72972542
|
||||
Sum of centres and spreads ( -0.519673, 0.519673, 0.519673 ) 8.72770275
|
||||
|
||||
1 0.334E+00 1.6284301958 8.7277027483 0.03 <-- CONV
|
||||
O_D= 3.0617576 O_OD= 3.7097644 O_TOT= 8.7277027 <-- SPRD
|
||||
Delta: O_D= -0.6048393E+00 O_OD= 0.9392578E+00 O_TOT= 0.3344184E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 2
|
||||
WF centre and spread 1 ( 0.125268, -0.125268, -0.125268 ) 2.97793820
|
||||
WF centre and spread 2 ( -0.511701, 0.511701, -0.286682 ) 1.69392132
|
||||
WF centre and spread 3 ( 0.286682, 0.511701, 0.511701 ) 1.69392132
|
||||
WF centre and spread 4 ( -0.511701, -0.286682, 0.511701 ) 1.69392130
|
||||
Sum of centres and spreads ( -0.611452, 0.611452, 0.611452 ) 8.05970214
|
||||
|
||||
2 -0.668E+00 3.5979292733 8.0597021373 0.04 <-- CONV
|
||||
O_D= 2.4134866 O_OD= 3.6900347 O_TOT= 8.0597021 <-- SPRD
|
||||
Delta: O_D= -0.6482709E+00 O_OD= -0.1972967E-01 O_TOT= -0.6680006E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 3
|
||||
WF centre and spread 1 ( 0.058824, -0.058824, -0.058824 ) 1.86261972
|
||||
WF centre and spread 2 ( -0.551526, 0.551526, -0.299851 ) 1.64892917
|
||||
WF centre and spread 3 ( 0.299851, 0.551526, 0.551526 ) 1.64892917
|
||||
WF centre and spread 4 ( -0.551526, -0.299851, 0.551526 ) 1.64892916
|
||||
Sum of centres and spreads ( -0.744378, 0.744378, 0.744378 ) 6.80940722
|
||||
|
||||
3 -0.125E+01 1.6002325940 6.8094072210 0.04 <-- CONV
|
||||
O_D= 1.3661405 O_OD= 3.4870859 O_TOT= 6.8094072 <-- SPRD
|
||||
Delta: O_D= -0.1047346E+01 O_OD= -0.2029488E+00 O_TOT= -0.1250295E+01 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 4
|
||||
WF centre and spread 1 ( 0.063939, -0.063939, -0.063939 ) 1.74756824
|
||||
WF centre and spread 2 ( -0.543452, 0.543452, -0.275798 ) 1.49135279
|
||||
WF centre and spread 3 ( 0.275798, 0.543452, 0.543452 ) 1.49135280
|
||||
WF centre and spread 4 ( -0.543452, -0.275798, 0.543452 ) 1.49135278
|
||||
Sum of centres and spreads ( -0.747167, 0.747167, 0.747167 ) 6.22162662
|
||||
|
||||
4 -0.588E+00 0.7356446104 6.2216266170 0.04 <-- CONV
|
||||
O_D= 1.0871024 O_OD= 3.1783434 O_TOT= 6.2216266 <-- SPRD
|
||||
Delta: O_D= -0.2790381E+00 O_OD= -0.3087425E+00 O_TOT= -0.5877806E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 5
|
||||
WF centre and spread 1 ( 0.085389, -0.085389, -0.085389 ) 1.87128276
|
||||
WF centre and spread 2 ( -0.520705, 0.520705, -0.269035 ) 1.34014245
|
||||
WF centre and spread 3 ( 0.269035, 0.520705, 0.520705 ) 1.34014245
|
||||
WF centre and spread 4 ( -0.520705, -0.269035, 0.520705 ) 1.34014246
|
||||
Sum of centres and spreads ( -0.686986, 0.686986, 0.686986 ) 5.89171012
|
||||
|
||||
5 -0.330E+00 0.4296324370 5.8917101189 0.04 <-- CONV
|
||||
O_D= 0.9390907 O_OD= 2.9964386 O_TOT= 5.8917101 <-- SPRD
|
||||
Delta: O_D= -0.1480116E+00 O_OD= -0.1819049E+00 O_TOT= -0.3299165E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 6
|
||||
WF centre and spread 1 ( 0.130287, -0.130287, -0.130287 ) 1.83711150
|
||||
WF centre and spread 2 ( -0.496854, 0.496854, -0.273601 ) 1.31405587
|
||||
WF centre and spread 3 ( 0.273601, 0.496854, 0.496854 ) 1.31405587
|
||||
WF centre and spread 4 ( -0.496854, -0.273601, 0.496854 ) 1.31405586
|
||||
Sum of centres and spreads ( -0.589820, 0.589820, 0.589820 ) 5.77927910
|
||||
|
||||
6 -0.112E+00 0.3604439505 5.7792791033 0.05 <-- CONV
|
||||
O_D= 0.8891853 O_OD= 2.9339131 O_TOT= 5.7792791 <-- SPRD
|
||||
Delta: O_D= -0.4990548E-01 O_OD= -0.6252553E-01 O_TOT= -0.1124310E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 7
|
||||
WF centre and spread 1 ( 0.162544, -0.162544, -0.162544 ) 1.85330454
|
||||
WF centre and spread 2 ( -0.475648, 0.475648, -0.273418 ) 1.27346604
|
||||
WF centre and spread 3 ( 0.273418, 0.475648, 0.475648 ) 1.27346603
|
||||
WF centre and spread 4 ( -0.475648, -0.273418, 0.475648 ) 1.27346605
|
||||
Sum of centres and spreads ( -0.515334, 0.515334, 0.515334 ) 5.67370266
|
||||
|
||||
7 -0.106E+00 0.4634553041 5.6737026622 0.05 <-- CONV
|
||||
O_D= 0.8373407 O_OD= 2.8801812 O_TOT= 5.6737027 <-- SPRD
|
||||
Delta: O_D= -0.5184457E-01 O_OD= -0.5373187E-01 O_TOT= -0.1055764E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 8
|
||||
WF centre and spread 1 ( 0.136896, -0.136896, -0.136896 ) 1.71875238
|
||||
WF centre and spread 2 ( -0.482512, 0.482512, -0.267594 ) 1.24218759
|
||||
WF centre and spread 3 ( 0.267594, 0.482512, 0.482512 ) 1.24218759
|
||||
WF centre and spread 4 ( -0.482512, -0.267594, 0.482512 ) 1.24218758
|
||||
Sum of centres and spreads ( -0.560534, 0.560534, 0.560534 ) 5.44531513
|
||||
|
||||
8 -0.228E+00 0.5491279535 5.4453151305 0.05 <-- CONV
|
||||
O_D= 0.6957122 O_OD= 2.7934222 O_TOT= 5.4453151 <-- SPRD
|
||||
Delta: O_D= -0.1416285E+00 O_OD= -0.8675903E-01 O_TOT= -0.2283875E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 9
|
||||
WF centre and spread 1 ( 0.173766, -0.173766, -0.173766 ) 1.50121927
|
||||
WF centre and spread 2 ( -0.473608, 0.473608, -0.286345 ) 1.24033583
|
||||
WF centre and spread 3 ( 0.286345, 0.473608, 0.473608 ) 1.24033583
|
||||
WF centre and spread 4 ( -0.473608, -0.286345, 0.473608 ) 1.24033581
|
||||
Sum of centres and spreads ( -0.487104, 0.487104, 0.487104 ) 5.22222674
|
||||
|
||||
9 -0.223E+00 0.3175369883 5.2222267438 0.05 <-- CONV
|
||||
O_D= 0.5793292 O_OD= 2.6867167 O_TOT= 5.2222267 <-- SPRD
|
||||
Delta: O_D= -0.1163830E+00 O_OD= -0.1067054E+00 O_TOT= -0.2230884E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 10
|
||||
WF centre and spread 1 ( 0.306890, -0.306890, -0.306890 ) 1.48423957
|
||||
WF centre and spread 2 ( -0.432484, 0.432484, -0.340683 ) 1.19338261
|
||||
WF centre and spread 3 ( 0.340683, 0.432484, 0.432484 ) 1.19338261
|
||||
WF centre and spread 4 ( -0.432484, -0.340683, 0.432484 ) 1.19338261
|
||||
Sum of centres and spreads ( -0.217393, 0.217393, 0.217393 ) 5.06438740
|
||||
|
||||
10 -0.158E+00 0.2586814386 5.0643873998 0.06 <-- CONV
|
||||
O_D= 0.5177640 O_OD= 2.5904427 O_TOT= 5.0643874 <-- SPRD
|
||||
Delta: O_D= -0.6156527E-01 O_OD= -0.9627407E-01 O_TOT= -0.1578393E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 11
|
||||
WF centre and spread 1 ( 0.285456, -0.285456, -0.285456 ) 1.24761006
|
||||
WF centre and spread 2 ( -0.439794, 0.439794, -0.340167 ) 1.17183857
|
||||
WF centre and spread 3 ( 0.340167, 0.439794, 0.439794 ) 1.17183858
|
||||
WF centre and spread 4 ( -0.439794, -0.340167, 0.439794 ) 1.17183854
|
||||
Sum of centres and spreads ( -0.253965, 0.253965, 0.253965 ) 4.76312575
|
||||
|
||||
11 -0.301E+00 0.5254724584 4.7631257481 0.06 <-- CONV
|
||||
O_D= 0.3013714 O_OD= 2.5055735 O_TOT= 4.7631257 <-- SPRD
|
||||
Delta: O_D= -0.2163925E+00 O_OD= -0.8486913E-01 O_TOT= -0.3012617E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 12
|
||||
WF centre and spread 1 ( 0.313069, -0.313069, -0.313069 ) 1.21013168
|
||||
WF centre and spread 2 ( -0.428441, 0.428441, -0.342864 ) 1.14377464
|
||||
WF centre and spread 3 ( 0.342864, 0.428441, 0.428441 ) 1.14377459
|
||||
WF centre and spread 4 ( -0.428441, -0.342864, 0.428441 ) 1.14377476
|
||||
Sum of centres and spreads ( -0.200949, 0.200949, 0.200949 ) 4.64145566
|
||||
|
||||
12 -0.122E+00 0.2526653626 4.6414556590 0.06 <-- CONV
|
||||
O_D= 0.2929037 O_OD= 2.3923712 O_TOT= 4.6414557 <-- SPRD
|
||||
Delta: O_D= -0.8467734E-02 O_OD= -0.1132024E+00 O_TOT= -0.1216701E+00 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 13
|
||||
WF centre and spread 1 ( 0.334945, -0.334945, -0.334945 ) 1.25302715
|
||||
WF centre and spread 2 ( -0.430096, 0.430096, -0.350949 ) 1.10595253
|
||||
WF centre and spread 3 ( 0.350949, 0.430096, 0.430096 ) 1.10595252
|
||||
WF centre and spread 4 ( -0.430096, -0.350949, 0.430096 ) 1.10595253
|
||||
Sum of centres and spreads ( -0.174298, 0.174298, 0.174298 ) 4.57088473
|
||||
|
||||
13 -0.706E-01 0.2178608261 4.5708847264 0.06 <-- CONV
|
||||
O_D= 0.2388816 O_OD= 2.3758223 O_TOT= 4.5708847 <-- SPRD
|
||||
Delta: O_D= -0.5402206E-01 O_OD= -0.1654887E-01 O_TOT= -0.7057093E-01 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 14
|
||||
WF centre and spread 1 ( 0.376035, -0.376035, -0.376035 ) 1.24459722
|
||||
WF centre and spread 2 ( -0.415792, 0.415792, -0.377852 ) 1.08127085
|
||||
WF centre and spread 3 ( 0.377852, 0.415792, 0.415792 ) 1.08127083
|
||||
WF centre and spread 4 ( -0.415792, -0.377852, 0.415792 ) 1.08127089
|
||||
Sum of centres and spreads ( -0.077697, 0.077697, 0.077697 ) 4.48840979
|
||||
|
||||
14 -0.825E-01 0.1635707296 4.4884097904 0.06 <-- CONV
|
||||
O_D= 0.1917575 O_OD= 2.3404715 O_TOT= 4.4884098 <-- SPRD
|
||||
Delta: O_D= -0.4712416E-01 O_OD= -0.3535077E-01 O_TOT= -0.8247494E-01 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 15
|
||||
WF centre and spread 1 ( 0.405496, -0.405496, -0.405496 ) 1.24436999
|
||||
WF centre and spread 2 ( -0.410944, 0.410944, -0.389076 ) 1.06502601
|
||||
WF centre and spread 3 ( 0.389076, 0.410944, 0.410944 ) 1.06502598
|
||||
WF centre and spread 4 ( -0.410944, -0.389076, 0.410944 ) 1.06502608
|
||||
Sum of centres and spreads ( -0.027316, 0.027316, 0.027316 ) 4.43944806
|
||||
|
||||
15 -0.490E-01 0.2125876456 4.4394480623 0.07 <-- CONV
|
||||
O_D= 0.1918637 O_OD= 2.2914036 O_TOT= 4.4394481 <-- SPRD
|
||||
Delta: O_D= 0.1061779E-03 O_OD= -0.4906791E-01 O_TOT= -0.4896173E-01 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 16
|
||||
WF centre and spread 1 ( 0.411086, -0.411086, -0.411086 ) 1.21833696
|
||||
WF centre and spread 2 ( -0.414395, 0.414395, -0.390957 ) 1.06559117
|
||||
WF centre and spread 3 ( 0.390957, 0.414395, 0.414395 ) 1.06559110
|
||||
WF centre and spread 4 ( -0.414395, -0.390957, 0.414395 ) 1.06559118
|
||||
Sum of centres and spreads ( -0.026746, 0.026746, 0.026746 ) 4.41511042
|
||||
|
||||
16 -0.243E-01 0.1345396535 4.4151104156 0.07 <-- CONV
|
||||
O_D= 0.1824862 O_OD= 2.2764434 O_TOT= 4.4151104 <-- SPRD
|
||||
Delta: O_D= -0.9377477E-02 O_OD= -0.1496017E-01 O_TOT= -0.2433765E-01 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 17
|
||||
WF centre and spread 1 ( 0.412512, -0.412511, -0.412512 ) 1.22174254
|
||||
WF centre and spread 2 ( -0.405708, 0.405708, -0.395452 ) 1.05941842
|
||||
WF centre and spread 3 ( 0.395452, 0.405708, 0.405708 ) 1.05941683
|
||||
WF centre and spread 4 ( -0.405708, -0.395452, 0.405708 ) 1.05941278
|
||||
Sum of centres and spreads ( -0.003452, 0.003452, 0.003452 ) 4.39999058
|
||||
|
||||
17 -0.151E-01 0.1429169251 4.3999905829 0.07 <-- CONV
|
||||
O_D= 0.1698923 O_OD= 2.2739175 O_TOT= 4.3999906 <-- SPRD
|
||||
Delta: O_D= -0.1259386E-01 O_OD= -0.2525972E-02 O_TOT= -0.1511983E-01 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 18
|
||||
WF centre and spread 1 ( 0.410959, -0.410959, -0.410959 ) 1.20464881
|
||||
WF centre and spread 2 ( -0.406461, 0.406467, -0.396806 ) 1.06311932
|
||||
WF centre and spread 3 ( 0.396808, 0.406468, 0.406460 ) 1.06293619
|
||||
WF centre and spread 4 ( -0.406465, -0.396815, 0.406463 ) 1.06245890
|
||||
Sum of centres and spreads ( -0.005159, 0.005160, 0.005158 ) 4.39316323
|
||||
|
||||
18 -0.683E-02 0.0894676660 4.3931632255 0.07 <-- CONV
|
||||
O_D= 0.1616994 O_OD= 2.2752831 O_TOT= 4.3931632 <-- SPRD
|
||||
Delta: O_D= -0.8192958E-02 O_OD= 0.1365601E-02 O_TOT= -0.6827357E-02 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 19
|
||||
WF centre and spread 1 ( 0.410961, -0.410965, -0.410959 ) 1.20380088
|
||||
WF centre and spread 2 ( -0.406752, 0.406754, -0.396628 ) 1.06143173
|
||||
WF centre and spread 3 ( 0.396628, 0.406754, 0.406752 ) 1.06143677
|
||||
WF centre and spread 4 ( -0.406753, -0.396627, 0.406752 ) 1.06145074
|
||||
Sum of centres and spreads ( -0.005917, 0.005916, 0.005917 ) 4.38812012
|
||||
|
||||
19 -0.504E-02 0.2489935220 4.3881201179 0.08 <-- CONV
|
||||
O_D= 0.1566784 O_OD= 2.2752609 O_TOT= 4.3881201 <-- SPRD
|
||||
Delta: O_D= -0.5020956E-02 O_OD= -0.2215130E-04 O_TOT= -0.5043108E-02 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Cycle: 20
|
||||
WF centre and spread 1 ( 0.411245, -0.411255, -0.411241 ) 1.18781228
|
||||
WF centre and spread 2 ( -0.411129, 0.411130, -0.393627 ) 1.06511399
|
||||
WF centre and spread 3 ( 0.393625, 0.411133, 0.411132 ) 1.06513174
|
||||
WF centre and spread 4 ( -0.411141, -0.393619, 0.411141 ) 1.06518839
|
||||
Sum of centres and spreads ( -0.017400, 0.017388, 0.017404 ) 4.38324640
|
||||
|
||||
20 -0.487E-02 0.0635725495 4.3832463969 0.08 <-- CONV
|
||||
O_D= 0.1521246 O_OD= 2.2749410 O_TOT= 4.3832464 <-- SPRD
|
||||
Delta: O_D= -0.4553768E-02 O_OD= -0.3199534E-03 O_TOT= -0.4873721E-02 <-- DLTA
|
||||
------------------------------------------------------------------------------
|
||||
Final State
|
||||
WF centre and spread 1 ( 0.411245, -0.411255, -0.411241 ) 1.18781228
|
||||
WF centre and spread 2 ( -0.411129, 0.411130, -0.393627 ) 1.06511399
|
||||
WF centre and spread 3 ( 0.393625, 0.411133, 0.411132 ) 1.06513174
|
||||
WF centre and spread 4 ( -0.411141, -0.393619, 0.411141 ) 1.06518839
|
||||
Sum of centres and spreads ( -0.017400, 0.017388, 0.017404 ) 4.38324640
|
||||
|
||||
Spreads (Ang^2) Omega I = 1.956180787
|
||||
================ Omega D = 0.152124643
|
||||
Omega OD = 2.274940966
|
||||
Final Spread (Ang^2) Omega Total = 4.383246397
|
||||
------------------------------------------------------------------------------
|
||||
Time for wannierise 0.048 (sec)
|
||||
|
||||
Writing checkpoint file diamond.sa.chk... done
|
||||
|
||||
Total Execution Time 0.078 (sec)
|
||||
|
||||
*===========================================================================*
|
||||
| TIMING INFORMATION |
|
||||
*===========================================================================*
|
||||
| Tag Ncalls Time (s)|
|
||||
|---------------------------------------------------------------------------|
|
||||
|kmesh: get : 1 0.019|
|
||||
|overlap: read : 1 0.007|
|
||||
|wann: main : 1 0.048|
|
||||
*---------------------------------------------------------------------------*
|
||||
|
||||
All done: wannier90 exiting
|
|
@ -0,0 +1,24 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='di',
|
||||
pseudo_dir='/home/paulatto/espresso/pseudo',
|
||||
outdir='/home/paulatto/espresso/tempdir'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
|
||||
ecutwfc =40.0,
|
||||
/
|
||||
&electrons
|
||||
diagonalization='david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-13
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.0 C.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
C -0.25 -0.25 -0.25
|
||||
C 0.0 0.0 0.0
|
||||
K_POINTS {automatic}
|
||||
4 4 4 0 0 0
|
|
@ -0,0 +1,307 @@
|
|||
|
||||
Program PWSCF v.6.2 starts on 4Apr2018 at 13: 9:11
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 4 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 49 49 18 477 477 102
|
||||
Max 50 50 19 481 481 104
|
||||
Sum 199 199 73 1917 1917 411
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 6.1000 a.u.
|
||||
unit-cell volume = 56.7452 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 40.0000 Ry
|
||||
charge density cutoff = 160.0000 Ry
|
||||
convergence threshold = 1.0E-13
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 6.100000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for C read from file:
|
||||
/home/paulatto/espresso/pseudo/C.pz-vbc.UPF
|
||||
MD5 check sum: fba1ee73f85cf1e2c277927d28e132d1
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 269 points, 1 beta functions with:
|
||||
l(1) = 0
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
C 4.00 12.00000 C ( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 C tau( 1) = ( 0.2500000 -0.2500000 -0.2500000 )
|
||||
2 C tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 8
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
|
||||
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
|
||||
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
||||
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
|
||||
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
|
||||
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
|
||||
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
|
||||
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
|
||||
|
||||
Dense grid: 1917 G-vectors FFT dimensions: ( 18, 18, 18)
|
||||
|
||||
Estimated max dynamical RAM per process > 0.40 MB
|
||||
|
||||
Estimated total dynamical RAM > 1.59 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99994, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.55006813 Ry
|
||||
Harris-Foulkes estimate = -22.67182857 Ry
|
||||
estimated scf accuracy < 0.22234976 Ry
|
||||
|
||||
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.78E-03, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56832257 Ry
|
||||
Harris-Foulkes estimate = -22.56950600 Ry
|
||||
estimated scf accuracy < 0.00321110 Ry
|
||||
|
||||
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.01E-05, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56910458 Ry
|
||||
Harris-Foulkes estimate = -22.56911989 Ry
|
||||
estimated scf accuracy < 0.00007816 Ry
|
||||
|
||||
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.77E-07, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56911888 Ry
|
||||
Harris-Foulkes estimate = -22.56912375 Ry
|
||||
estimated scf accuracy < 0.00000518 Ry
|
||||
|
||||
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.48E-08, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56912003 Ry
|
||||
Harris-Foulkes estimate = -22.56912004 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.94E-10, avg # of iterations = 2.9
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56912005 Ry
|
||||
Harris-Foulkes estimate = -22.56912005 Ry
|
||||
estimated scf accuracy < 8.1E-10 Ry
|
||||
|
||||
iteration # 7 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.01E-11, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56912005 Ry
|
||||
Harris-Foulkes estimate = -22.56912005 Ry
|
||||
estimated scf accuracy < 1.3E-11 Ry
|
||||
|
||||
iteration # 8 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.66E-13, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -22.56912005 Ry
|
||||
Harris-Foulkes estimate = -22.56912005 Ry
|
||||
estimated scf accuracy < 1.4E-12 Ry
|
||||
|
||||
iteration # 9 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -22.56912005 Ry
|
||||
Harris-Foulkes estimate = -22.56912005 Ry
|
||||
estimated scf accuracy < 1.2E-13 Ry
|
||||
|
||||
iteration # 10 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
|
||||
|
||||
-6.4235 19.4319 19.4319 19.4319
|
||||
|
||||
k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
|
||||
|
||||
-4.3640 11.1960 17.1242 17.1242
|
||||
|
||||
k = 0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
|
||||
|
||||
1.3554 2.0926 15.8360 15.8360
|
||||
|
||||
k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
|
||||
|
||||
-3.6676 13.8902 13.8902 14.6044
|
||||
|
||||
k = 0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
|
||||
|
||||
1.0116 6.1173 10.9479 12.9424
|
||||
|
||||
k = 0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
|
||||
|
||||
-0.9841 8.9954 9.4815 15.4324
|
||||
|
||||
k = 0.0000-1.0000 0.0000 ( 230 PWs) bands (ev):
|
||||
|
||||
4.2703 4.2704 11.0667 11.0667
|
||||
|
||||
k =-0.5000-1.0000 0.0000 ( 252 PWs) bands (ev):
|
||||
|
||||
5.7308 5.7308 7.9623 7.9623
|
||||
|
||||
highest occupied level (ev): 19.4319
|
||||
|
||||
! total energy = -22.56912005 Ry
|
||||
Harris-Foulkes estimate = -22.56912005 Ry
|
||||
estimated scf accuracy < 5.4E-15 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 11.69320241 Ry
|
||||
hartree contribution = 1.58588477 Ry
|
||||
xc contribution = -7.58959449 Ry
|
||||
ewald contribution = -28.25861274 Ry
|
||||
|
||||
convergence has been achieved in 10 iterations
|
||||
|
||||
Writing output data file di.save
|
||||
|
||||
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
electrons : 0.08s CPU 0.11s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU 0.09s WALL ( 10 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 168 calls)
|
||||
cegterg : 0.07s CPU 0.09s WALL ( 80 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.06s CPU 0.07s WALL ( 249 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 161 calls)
|
||||
cdiaghg : 0.01s CPU 0.01s WALL ( 241 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 0.06s CPU 0.07s WALL ( 249 calls)
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 249 calls)
|
||||
vloc_psi : 0.05s CPU 0.07s WALL ( 249 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 249 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 249 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 33 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
fftw : 0.06s CPU 0.07s WALL ( 2142 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.01s CPU 0.01s WALL ( 2185 calls)
|
||||
fft_scatt_yz : 0.02s CPU 0.02s WALL ( 2185 calls)
|
||||
|
||||
PWSCF : 0.14s CPU 0.18s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13: 9:11 4Apr2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
|
@ -0,0 +1,64 @@
|
|||
0.000000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.000000000000000 -0.500000000000000 0.0156250000
|
||||
0.000000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 -0.500000000000000 0.0156250000
|
||||
0.000000000000000 0.250000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
|
||||
0.000000000000000 0.500000000000000 -0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 0.500000000000000 0.0156250000
|
||||
0.000000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 -0.500000000000000 0.0156250000
|
||||
0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.500000000000000 0.0156250000
|
||||
0.250000000000000 0.250000000000000 0.750000000000000 0.0156250000
|
||||
0.250000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
|
||||
-0.750000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
|
||||
0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
|
||||
0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.250000000000000 0.750000000000000 0.250000000000000 0.0156250000
|
||||
0.250000000000000 -0.250000000000000 0.500000000000000 0.0156250000
|
||||
-0.750000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
-0.500000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
0.500000000000000 0.000000000000000 0.500000000000000 0.0156250000
|
||||
0.500000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.500000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
-0.500000000000000 -0.750000000000000 -0.500000000000000 0.0156250000
|
||||
-0.500000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
|
||||
-0.500000000000000 -0.500000000000000 0.000000000000000 0.0156250000
|
||||
-0.500000000000000 -0.500000000000000 -0.750000000000000 0.0156250000
|
||||
0.500000000000000 0.500000000000000 0.500000000000000 0.0156250000
|
||||
0.500000000000000 0.500000000000000 0.750000000000000 0.0156250000
|
||||
0.500000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.500000000000000 0.750000000000000 0.250000000000000 0.0156250000
|
||||
0.500000000000000 0.750000000000000 0.500000000000000 0.0156250000
|
||||
-0.500000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 0.500000000000000 0.0156250000
|
||||
-0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
|
||||
0.750000000000000 0.250000000000000 0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.250000000000000 -0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 0.500000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
|
||||
0.750000000000000 0.500000000000000 0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.750000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.500000000000000 0.0156250000
|
||||
-0.250000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
|
|
@ -0,0 +1,339 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# Path for Wannier90
|
||||
WAN_DIR=../../../wannier90-1.2
|
||||
|
||||
# check whether echo has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw2wannier90.x in conjunction with"
|
||||
$ECHO "Wannier90 (http://www.wannier.org) to obtain maximally-localised"
|
||||
$ECHO "Wannier functions (MLWFs) for the valence bands of diamond."
|
||||
$ECHO "Wannier90 may be run in two modes, 'library' and 'standalone',"
|
||||
$ECHO "and both of these are demonstrated."
|
||||
$ECHO "for library mode pw2wannier90 has to be compile with -D__WANLIB flag,"
|
||||
$ECHO "libwannier.a has to be linked. Uncomment related lines below."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x pw2wannier90.x open_grid.x wannier90.x"
|
||||
PSEUDO_LIST="C.pz-vbc.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
||||
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
|
||||
fi
|
||||
if test $? != 0; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
WAN_COMMAND="$BIN_DIR/wannier90.x"
|
||||
PW2WAN_COMMAND="$PARA_PREFIX $BIN_DIR/pw2wannier90.x $PARA_POSTFIX"
|
||||
OG_COMMAND="$PARA_PREFIX $BIN_DIR/open_grid.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as : $PW_COMMAND"
|
||||
$ECHO " running wannier90.x as : $WAN_COMMAND"
|
||||
$ECHO " running pw2wannier90.x as: $PW2WAN_COMMAND"
|
||||
$ECHO " running open_grid.x as: $OG_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# self-consistent calculation for diamond
|
||||
cat > diamond.scf.in << EOF
|
||||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='di',
|
||||
pseudo_dir='$PSEUDO_DIR',
|
||||
outdir='$TMP_DIR'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
|
||||
ecutwfc =40.0,
|
||||
/
|
||||
&electrons
|
||||
diagonalization='david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-13
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.0 C.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS {crystal}
|
||||
C -0.25 -0.25 -0.25
|
||||
C 0.0 0.0 0.0
|
||||
K_POINTS {automatic}
|
||||
4 4 4 0 0 0
|
||||
EOF
|
||||
$ECHO " running the scf calculation for diamond...\c"
|
||||
$PW_COMMAND < diamond.scf.in > diamond.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
# non-self-consistent calculation for diamond
|
||||
#cat > diamond.nscf.in << EOF
|
||||
# &control
|
||||
# calculation='nscf'
|
||||
# pseudo_dir='$PSEUDO_DIR',
|
||||
# outdir='$TMP_DIR',
|
||||
# prefix='di'
|
||||
# /
|
||||
# &system
|
||||
# ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
|
||||
# ecutwfc =40.0, nbnd = 4,
|
||||
# /
|
||||
# &electrons
|
||||
# conv_thr = 1.0d-11
|
||||
# /
|
||||
#ATOMIC_SPECIES
|
||||
# C 12.0 C.pz-vbc.UPF
|
||||
#ATOMIC_POSITIONS {crystal}
|
||||
#C -0.25 -0.25 -0.25
|
||||
#C 0.0 0.0 0.0
|
||||
#K_POINTS {crystal}
|
||||
# 64
|
||||
#0.0000 0.0000 0.0000 0.0156250
|
||||
#0.0000 0.2500 0.0000 0.0156250
|
||||
#0.0000 0.5000 0.0000 0.0156250
|
||||
#0.0000 0.7500 0.0000 0.0156250
|
||||
#0.2500 0.0000 0.0000 0.0156250
|
||||
#0.2500 0.2500 0.0000 0.0156250
|
||||
#0.2500 0.5000 0.0000 0.0156250
|
||||
#0.2500 0.7500 0.0000 0.0156250
|
||||
#0.5000 0.0000 0.0000 0.0156250
|
||||
#0.5000 0.2500 0.0000 0.0156250
|
||||
#0.5000 0.5000 0.0000 0.0156250
|
||||
#0.5000 0.7500 0.0000 0.0156250
|
||||
#0.7500 0.0000 0.0000 0.0156250
|
||||
#0.7500 0.2500 0.0000 0.0156250
|
||||
#0.7500 0.5000 0.0000 0.0156250
|
||||
#0.7500 0.7500 0.0000 0.0156250
|
||||
#0.0000 0.0000 0.2500 0.0156250
|
||||
#0.0000 0.2500 0.2500 0.0156250
|
||||
#0.0000 0.5000 0.2500 0.0156250
|
||||
#0.0000 0.7500 0.2500 0.0156250
|
||||
#0.2500 0.0000 0.2500 0.0156250
|
||||
#0.2500 0.2500 0.2500 0.0156250
|
||||
#0.2500 0.5000 0.2500 0.0156250
|
||||
#0.2500 0.7500 0.2500 0.0156250
|
||||
#0.5000 0.0000 0.2500 0.0156250
|
||||
#0.5000 0.2500 0.2500 0.0156250
|
||||
#0.5000 0.5000 0.2500 0.0156250
|
||||
#0.5000 0.7500 0.2500 0.0156250
|
||||
#0.7500 0.0000 0.2500 0.0156250
|
||||
#0.7500 0.2500 0.2500 0.0156250
|
||||
#0.7500 0.5000 0.2500 0.0156250
|
||||
#0.7500 0.7500 0.2500 0.0156250
|
||||
#0.0000 0.0000 0.5000 0.0156250
|
||||
#0.0000 0.2500 0.5000 0.0156250
|
||||
#0.0000 0.5000 0.5000 0.0156250
|
||||
#0.0000 0.7500 0.5000 0.0156250
|
||||
#0.2500 0.0000 0.5000 0.0156250
|
||||
#0.2500 0.2500 0.5000 0.0156250
|
||||
#0.2500 0.5000 0.5000 0.0156250
|
||||
#0.2500 0.7500 0.5000 0.0156250
|
||||
#0.5000 0.0000 0.5000 0.0156250
|
||||
#0.5000 0.2500 0.5000 0.0156250
|
||||
#0.5000 0.5000 0.5000 0.0156250
|
||||
#0.5000 0.7500 0.5000 0.0156250
|
||||
#0.7500 0.0000 0.5000 0.0156250
|
||||
#0.7500 0.2500 0.5000 0.0156250
|
||||
#0.7500 0.5000 0.5000 0.0156250
|
||||
#0.7500 0.7500 0.5000 0.0156250
|
||||
#0.0000 0.0000 0.7500 0.0156250
|
||||
#0.0000 0.2500 0.7500 0.0156250
|
||||
#0.0000 0.5000 0.7500 0.0156250
|
||||
#0.0000 0.7500 0.7500 0.0156250
|
||||
#0.2500 0.0000 0.7500 0.0156250
|
||||
#0.2500 0.2500 0.7500 0.0156250
|
||||
#0.2500 0.5000 0.7500 0.0156250
|
||||
#0.2500 0.7500 0.7500 0.0156250
|
||||
#0.5000 0.0000 0.7500 0.0156250
|
||||
#0.5000 0.2500 0.7500 0.0156250
|
||||
#0.5000 0.5000 0.7500 0.0156250
|
||||
#0.5000 0.7500 0.7500 0.0156250
|
||||
#0.7500 0.0000 0.7500 0.0156250
|
||||
#0.7500 0.2500 0.7500 0.0156250
|
||||
#0.7500 0.5000 0.7500 0.0156250
|
||||
#0.7500 0.7500 0.7500 0.0156250
|
||||
#EOF
|
||||
#$ECHO " running the nscf calculation for diamond...\c"
|
||||
#$PW_COMMAND < diamond.nscf.in > diamond.nscf.out
|
||||
#$ECHO " done"
|
||||
|
||||
|
||||
# run pw2wannier90 to get overlap matrices
|
||||
cat > diamond.openg.sa.in << EOF
|
||||
&inputpp
|
||||
outdir = '$TMP_DIR/'
|
||||
prefix = 'di'
|
||||
/
|
||||
EOF
|
||||
$ECHO " running open_grid for diamond...\c"
|
||||
$OG_COMMAND < diamond.openg.sa.in > diamond.openg.sa.out
|
||||
$ECHO " done"
|
||||
|
||||
$ECHO " getting list of k-points from open_grid output...\c"
|
||||
grep -A64 List diamond.openg.sa.out|grep -v List > k_points.txt
|
||||
|
||||
|
||||
# Wannier90 to get nnkp
|
||||
cat > diamond.win << EOF
|
||||
num_wann = 4
|
||||
num_iter = 20
|
||||
|
||||
begin atoms_frac
|
||||
C -0.2500 -0.250 -0.25000
|
||||
C 0.00000 0.0000 0.000000
|
||||
end atoms_frac
|
||||
|
||||
begin projections
|
||||
f=0.0,0.0,0.0:s
|
||||
f=0.0,0.0,0.5:s
|
||||
f=0.0,0.5,0.0:s
|
||||
f=0.5,0.0,0.0:s
|
||||
end projections
|
||||
|
||||
#begin unit_cell_cart
|
||||
#-1.613990 0.000000 1.613990
|
||||
# 0.000000 1.613990 1.613990
|
||||
#-1.613990 1.613990 0.000000
|
||||
#end unit_cell_cart
|
||||
|
||||
begin unit_cell_cart
|
||||
bohr
|
||||
-3.050 0.000 3.050
|
||||
0.000 3.050 3.050
|
||||
-3.050 3.050 0.000
|
||||
end_unit_cell_cart
|
||||
|
||||
mp_grid : 4 4 4
|
||||
|
||||
begin kpoints
|
||||
$(cat k_points.txt)
|
||||
end kpoints
|
||||
EOF
|
||||
|
||||
# STANDALONE MODE
|
||||
$ECHO
|
||||
$ECHO " <== Stand-alone Mode ==>\c"
|
||||
$ECHO
|
||||
|
||||
mv diamond.win diamond.sa.win
|
||||
|
||||
# run wannier90 to get nnkp file
|
||||
$ECHO " running wannier90 -pp for diamond...\c"
|
||||
$WAN_COMMAND -pp diamond.sa
|
||||
$ECHO " done"
|
||||
|
||||
# run pw2wannier90 to get overlap matrices
|
||||
cat > diamond.pw2wan.sa.in << EOF
|
||||
&inputpp
|
||||
outdir = '$TMP_DIR/'
|
||||
prefix = 'di_open'
|
||||
seedname = 'diamond.sa'
|
||||
spin_component = 'none'
|
||||
write_mmn = .true.
|
||||
write_amn = .true.
|
||||
write_unk = .false.
|
||||
wan_mode = 'standalone'
|
||||
/
|
||||
EOF
|
||||
$ECHO " running pw2wannier90 in stand-alone mode for diamond...\c"
|
||||
$PW2WAN_COMMAND < diamond.pw2wan.sa.in > diamond.pw2wan.sa.out
|
||||
$ECHO " done"
|
||||
|
||||
# clean TMP_DIR
|
||||
#$ECHO " cleaning $TMP_DIR...\c"
|
||||
#rm -rf $TMP_DIR/pwscf*
|
||||
#$ECHO " done"
|
||||
|
||||
# run Wannier90 to obtain MLWFs
|
||||
$ECHO " running wannier90 for diamond...\c"
|
||||
$WAN_COMMAND diamond.sa
|
||||
$ECHO " done"
|
||||
|
||||
#########################################################
|
||||
# LIBRARY MODE
|
||||
########################################################
|
||||
#$ECHO
|
||||
#$ECHO " <== Library Mode ==> \c"
|
||||
#$ECHO
|
||||
|
||||
cp diamond.sa.win diamond.lib.win
|
||||
|
||||
# run pw2wannier90 to get overlap matrices
|
||||
cat > diamond.pw2wan.lib.in << EOF
|
||||
&inputpp
|
||||
outdir = '$TMP_DIR/'
|
||||
prefix = 'di'
|
||||
seedname = 'diamond.lib'
|
||||
spin_component = 'none'
|
||||
write_mmn = .true.
|
||||
write_amn = .true.
|
||||
write_unk = .false.
|
||||
wan_mode = 'library'
|
||||
/
|
||||
EOF
|
||||
#$ECHO " running pw2wannier90 in library mode for diamond...\c"
|
||||
#$PW2WAN_COMMAND < diamond.pw2wan.lib.in > diamond.pw2wan.lib.out
|
||||
#$ECHO " done"
|
||||
|
||||
############################################################
|
||||
|
||||
#clean TMP_DIR
|
||||
$ECHO
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/di.*
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : done"
|
||||
$ECHO
|
Loading…
Reference in New Issue