From 81c1b30d7c841e9b0f6ac82afd2d43f3106f53ff Mon Sep 17 00:00:00 2001 From: Lorenzo Paulatto Date: Wed, 4 Apr 2018 20:06:30 +0000 Subject: [PATCH] Example for using wannier90 with open_grid.x, bypassing the nscf calculation --- .gitignore | 9 +- PP/examples/W90_open_grid_example/README | 101 +++ .../reference/diamond.lib.win | 96 +++ .../reference/diamond.openg.sa.in | 4 + .../reference/diamond.openg.sa.out | 186 ++++++ .../reference/diamond.pw2wan.lib.in | 10 + .../reference/diamond.pw2wan.sa.in | 10 + .../reference/diamond.pw2wan.sa.out | 129 ++++ .../reference/diamond.sa.eig | 256 ++++++++ .../reference/diamond.sa.nnkp | 615 ++++++++++++++++++ .../reference/diamond.sa.win | 96 +++ .../reference/diamond.sa.wout | 495 ++++++++++++++ .../reference/diamond.scf.in | 24 + .../reference/diamond.scf.out | 307 +++++++++ .../reference/k_points.txt | 64 ++ PP/examples/W90_open_grid_example/run_example | 339 ++++++++++ 16 files changed, 2740 insertions(+), 1 deletion(-) create mode 100644 PP/examples/W90_open_grid_example/README create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.lib.win create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.openg.sa.in create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.openg.sa.out create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.pw2wan.lib.in create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.in create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.out create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.sa.eig create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.sa.nnkp create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.sa.win create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.sa.wout create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.scf.in create mode 100644 PP/examples/W90_open_grid_example/reference/diamond.scf.out create mode 100644 PP/examples/W90_open_grid_example/reference/k_points.txt create mode 100755 PP/examples/W90_open_grid_example/run_example diff --git a/.gitignore b/.gitignore index 3fc6a3510..62f249a28 100644 --- a/.gitignore +++ b/.gitignore @@ -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 diff --git a/PP/examples/W90_open_grid_example/README b/PP/examples/W90_open_grid_example/README new file mode 100644 index 000000000..36bdabddf --- /dev/null +++ b/PP/examples/W90_open_grid_example/README @@ -0,0 +1,101 @@ + +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 + diff --git a/PP/examples/W90_open_grid_example/reference/diamond.lib.win b/PP/examples/W90_open_grid_example/reference/diamond.lib.win new file mode 100644 index 000000000..61f7887ba --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.lib.win @@ -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 diff --git a/PP/examples/W90_open_grid_example/reference/diamond.openg.sa.in b/PP/examples/W90_open_grid_example/reference/diamond.openg.sa.in new file mode 100644 index 000000000..d3279376f --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.openg.sa.in @@ -0,0 +1,4 @@ +&inputpp + outdir = '/home/paulatto/espresso/tempdir/' + prefix = 'di' +/ diff --git a/PP/examples/W90_open_grid_example/reference/diamond.openg.sa.out b/PP/examples/W90_open_grid_example/reference/diamond.openg.sa.out new file mode 100644 index 000000000..8a7fda80a --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.openg.sa.out @@ -0,0 +1,186 @@ + + 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 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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). +-------------------------------------------------------------------------- diff --git a/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.lib.in b/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.lib.in new file mode 100644 index 000000000..f30f8943b --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.lib.in @@ -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' +/ diff --git a/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.in b/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.in new file mode 100644 index 000000000..a7fd8c75e --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.in @@ -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' +/ diff --git a/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.out b/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.out new file mode 100644 index 000000000..538d6d3e5 --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.pw2wan.sa.out @@ -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. +=------------------------------------------------------------------------------= + diff --git a/PP/examples/W90_open_grid_example/reference/diamond.sa.eig b/PP/examples/W90_open_grid_example/reference/diamond.sa.eig new file mode 100644 index 000000000..38b51d63b --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.sa.eig @@ -0,0 +1,256 @@ + 1 1 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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 diff --git a/PP/examples/W90_open_grid_example/reference/diamond.sa.win b/PP/examples/W90_open_grid_example/reference/diamond.sa.win new file mode 100644 index 000000000..61f7887ba --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.sa.win @@ -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 diff --git a/PP/examples/W90_open_grid_example/reference/diamond.sa.wout b/PP/examples/W90_open_grid_example/reference/diamond.sa.wout new file mode 100644 index 000000000..babeac7b4 --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.sa.wout @@ -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 diff --git a/PP/examples/W90_open_grid_example/reference/diamond.scf.in b/PP/examples/W90_open_grid_example/reference/diamond.scf.in new file mode 100644 index 000000000..f4e4caf02 --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.scf.in @@ -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 diff --git a/PP/examples/W90_open_grid_example/reference/diamond.scf.out b/PP/examples/W90_open_grid_example/reference/diamond.scf.out new file mode 100644 index 000000000..de3ae787c --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/diamond.scf.out @@ -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. +=------------------------------------------------------------------------------= diff --git a/PP/examples/W90_open_grid_example/reference/k_points.txt b/PP/examples/W90_open_grid_example/reference/k_points.txt new file mode 100644 index 000000000..cfb29f9c3 --- /dev/null +++ b/PP/examples/W90_open_grid_example/reference/k_points.txt @@ -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 diff --git a/PP/examples/W90_open_grid_example/run_example b/PP/examples/W90_open_grid_example/run_example new file mode 100755 index 000000000..f8c10e5d3 --- /dev/null +++ b/PP/examples/W90_open_grid_example/run_example @@ -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