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Example for using wannier90 with open_grid.x, bypassing the nscf calculation

This commit is contained in:
Lorenzo Paulatto 2018-04-04 20:06:30 +00:00 committed by giannozz
parent 01f3e8acc3
commit 81c1b30d7c
16 changed files with 2740 additions and 1 deletions
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9
.gitignore vendored
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@ -23,8 +23,15 @@ include/c_defs.h
install/config.log
install/config.status
install/configure.msg
install/make-*
install/configure-*
install/uncompress-*
test-suite/*/test.err.*
test-suite/*/test.out.*
*/results
S3DE
D3Q
W90
archive/wannier90-*tgz
wannier90-*
tempdir

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This example shows how to use pw2wannier90.x in conjunction with
Wannier90 (http://www.wannier.org) to obtain maximally-localised
Wannier functions (MLWFs) for the valence bands of diamond.
Wannier90 may be run in two modes, 'library' and 'standalone',
and both of these are demonstrated.
The Wannier90 code and library (available for download from
http://www.wannier.org under the GNU General Public License) are required.
For operation in library mode, the pw2wannier90 post-processing code must
be linked at compile time to the Wannier90 library. Instructions for
compilation of Wannier90 can be found in the documentation that comes with
the distribution.
The calculation proceeds as follows (for the meaning of the cited input
variables see the bottom of this file)
1) make a self-consistent calculation for diamond (input=diamond.scf.in,
output=diamond.scf.out). The number of computed bands is internally
computed as half the number of electrons in the unit cell
(4 in this case).
2) call open_grid to use symmetry to obtain the full grid of k-points
from the reduced one. The same outdir is used, but the prefix is changed
adding "_open" at the end. Note that you cannot chaneg the number of bands
with this procedure. The code also print on output a list of the k-points
in the opened grid, copy this list to the input file of wannier90, in the
appropriate place
-- From here on, the calculation continues exactly like in the wannier90 example
3) STAND-ALONE MODE
(3a) run Wannier90 (input=wannier.sa.win, output=wannier.sa.wout) to
generate a list of the required overlap elements between states at
different k-points. This information is written to a file called
diamond.sa.nnkp
(3b) run pw2wannier90 (input=diamond.pw2wan.sa.in,
output=diamond.pw2wan.sa.out) to compute the overlap between Bloch
states, the projections for the starting guess and the eigenvalue
of each Bloch eigenstate (written to the diamond.sa.mmn,
diamond.sa.amn and diamond.sa.eig files, respectively).
(3c) run Wannier90 (input=wannier.sa.win, output=wannier.sa.wout) to
obtain the MLWF centres and spreads.
4) LIBRARY MODE
!! pw2wannier90.x has to be compiled with the -D__WANLIB and
!! libwannier.a has to be linked
(4a) run pw2wannier90 in library mode to obtain the MLWF centres
and spreads (input=diamond.lib.win, diamond.pw2wan.lib.in,
output=diamond.lib.wout, diamond.pw2wan.lib.out).
N.B.
(i) The WAN_DIR variable in the run_example script must be set to the
directory of the wannier90 executable.
(ii) Multiple CPUs: distribution of k-points (the -npool command line option)
is not yet supported, only G-vectors.
(iii) To run in library mode, pw2wannier90 must be linked to the wannier
library. To do so, compile the Wannier90 library, libwannier.a,
following the instructions in the Wannier90 documentation (for the
impatient, type 'make lib' in the Wannier90 root directory). Then make
the following changes to the espresso make.sys file, and recompile
pw2wannier90:
+ Add -D__WANLIB to the DFLAGS variable
DFLAGS = -D__WANLIB ...
+ Add a new variable WANLIB to specify location of Wannier library
WANLIB = -L/path/of/wannier/library -lwannier
+ Add $(WANLIB) to the LIBS variable
LIBS = $(WANLIB) $(LAPACK_LIBS) $(BLAS_LIBS) ...
Input variables for pw2wannier90:
outdir : location of temporary output files
prefix : pwscf filename prefix
seedname : wannier90 input/output filename prefix
wan_mode : 'standalone' or 'library' [1]
write_mmn : (logical) compute M_mn matrix [1]
write_amn : (logical) compute A_mn matrix [1]
write_unk : (logical) write wavefunctions to file [1]
wvfn_formatted : (logical) formatted or unformatted output for wavefunctions
reduce_unk : (logical) output wavefunctions on a coarse grid to save memory
spin_component : 'none', 'up' or 'down'
Please report problems and suggestions to Stefano de Gironcoli
(degironc@sissa.it), Arash Mostofi (mostofi@mit.edu) and
Jonathan Yates (jry20@cam.ac.uk).
[1] For more details see Wannier90 documentation at http://www.wannier.org

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PP/examples/W90_open_grid_example/reference/diamond.lib.win Normal file
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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

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&inputpp
outdir = '/home/paulatto/espresso/tempdir/'
prefix = 'di'
/

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Program OPEN_GRID 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.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
EXX: setup a grid of 64 q-points centered on each k-point
(k+q)-points:
0.0000000 0.0000000 0.0000000 1 1
-0.2500000 0.2500000 -0.2500000 2 1
0.5000000 -0.5000000 0.5000000 3 1
0.2500000 -0.2500000 0.2500000 2 -1
0.2500000 0.2500000 0.2500000 2 3
0.0000000 0.5000000 0.0000000 4 1
0.7500000 -0.2500000 0.7500000 5 1
0.5000000 0.0000000 0.5000000 6 1
-0.5000000 -0.5000000 -0.5000000 3 3
-0.7500000 -0.2500000 -0.7500000 5 3
0.0000000 -1.0000000 0.0000000 7 1
0.7500000 0.2500000 0.7500000 5 -3
-0.2500000 -0.2500000 -0.2500000 2 -3
-0.5000000 0.0000000 -0.5000000 6 -1
-0.7500000 0.2500000 -0.7500000 5 -1
0.0000000 -0.5000000 0.0000000 4 -1
-0.2500000 -0.2500000 0.2500000 2 4
-0.5000000 0.0000000 0.0000000 4 -9
0.2500000 -0.7500000 0.7500000 5 10
0.0000000 -0.5000000 0.5000000 6 10
0.0000000 0.0000000 0.5000000 4 5
-0.2500000 0.2500000 0.2500000 2 -2
-0.5000000 0.5000000 0.0000000 6 7
-0.7500000 0.7500000 -0.2500000 5 -8
-0.7500000 -0.7500000 -0.2500000 5 6
0.0000000 0.5000000 0.5000000 6 9
0.7500000 -0.2500000 -0.7500000 5 -2
-0.5000000 -1.0000000 0.0000000 8 1
-0.5000000 -0.5000000 0.0000000 6 -5
0.2500000 0.7500000 0.7500000 5 -12
-1.0000000 0.0000000 -0.5000000 8 9
0.7500000 0.2500000 -0.7500000 5 4
0.5000000 0.5000000 -0.5000000 3 4
0.2500000 0.7500000 -0.7500000 5 11
-1.0000000 0.0000000 0.0000000 7 9
-0.2500000 -0.7500000 0.7500000 5 -11
0.7500000 0.7500000 -0.2500000 5 5
-0.5000000 0.0000000 0.5000000 6 2
0.2500000 -0.7500000 -0.7500000 5 -9
0.0000000 -0.5000000 -1.0000000 8 5
0.0000000 0.0000000 -1.0000000 7 5
0.7500000 -0.7500000 -0.2500000 5 -7
-0.5000000 0.5000000 0.5000000 3 2
-0.7500000 0.7500000 0.2500000 5 7
-0.7500000 -0.7500000 0.2500000 5 -5
0.0000000 0.5000000 1.0000000 8 -5
-0.2500000 0.7500000 0.7500000 5 9
0.5000000 0.0000000 -0.5000000 6 -2
0.2500000 0.2500000 -0.2500000 2 -4
0.0000000 0.5000000 -0.5000000 6 -10
-0.2500000 0.7500000 -0.7500000 5 -10
0.5000000 0.0000000 0.0000000 4 9
0.5000000 0.5000000 0.0000000 6 5
-0.7500000 -0.2500000 0.7500000 5 -4
1.0000000 0.0000000 0.5000000 8 -9
-0.2500000 -0.7500000 -0.7500000 5 12
0.7500000 0.7500000 0.2500000 5 -6
0.5000000 1.0000000 0.0000000 8 -1
-0.7500000 0.2500000 0.7500000 5 2
0.0000000 -0.5000000 -0.5000000 6 -9
0.0000000 0.0000000 -0.5000000 4 -5
0.7500000 -0.7500000 0.2500000 5 8
0.5000000 -0.5000000 0.0000000 6 -7
0.2500000 -0.2500000 -0.2500000 2 2
EXX grid: 1917 G-vectors FFT dimensions: ( 18, 18, 18)
Writing output data file di_open.save
Grid of q-points
Dimensions: 4 4 4
Shift: 0 0 0
List to be put in the .win file of wannier90: (already in crystal/fractionary coordinates):
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
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).
--------------------------------------------------------------------------

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PP/examples/W90_open_grid_example/reference/diamond.pw2wan.lib.in Normal file
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&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'
/

10
PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.in Normal file
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&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'
/

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PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.out Normal file
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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.
=------------------------------------------------------------------------------=

256
PP/examples/W90_open_grid_example/reference/diamond.sa.eig Normal file
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@ -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
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615
PP/examples/W90_open_grid_example/reference/diamond.sa.nnkp Normal file
View File

@ -0,0 +1,615 @@
File written on 4Apr2018 at 13:09:12
calc_only_A : F
begin real_lattice
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end real_lattice
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begin exclude_bands
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end exclude_bands

96
PP/examples/W90_open_grid_example/reference/diamond.sa.win Normal file
View File

@ -0,0 +1,96 @@
num_wann = 4
num_iter = 20
begin atoms_frac
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end atoms_frac
begin projections
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end projections
#begin unit_cell_cart
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begin unit_cell_cart
bohr
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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
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

495
PP/examples/W90_open_grid_example/reference/diamond.sa.wout Normal file
View File

@ -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

24
PP/examples/W90_open_grid_example/reference/diamond.scf.in Normal file
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&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

307
PP/examples/W90_open_grid_example/reference/diamond.scf.out Normal file
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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.
=------------------------------------------------------------------------------=

64
PP/examples/W90_open_grid_example/reference/k_points.txt Normal file
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@ -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

339
PP/examples/W90_open_grid_example/run_example Executable file
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@ -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