mirror of https://gitlab.com/QEF/q-e.git
546 lines
34 KiB
Plaintext
546 lines
34 KiB
Plaintext
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+---------------------------------------------------+
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| WANNIER90 |
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+---------------------------------------------------+
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| Welcome to the Maximally-Localized |
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| Generalized Wannier Functions code |
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| http://www.wannier.org |
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| Authors: |
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| Arash A. Mostofi (MIT) |
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| Jonathan R. Yates (LBNL and UC Berkeley) |
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| Please cite |
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| [ref] A. A. Mostofi, J. R. Yates, |
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| N. Marzari, I. Souza and D. Vanderbilt, |
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| http://www.wannier.org/ |
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| in any publications arising from the use of |
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| this code. |
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| Wannier90 is based on routines written by |
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| Nicola Marzari, Ivo Souza and David Vanderbilt. |
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| For the method please cite |
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| [ref] "Maximally Localized Generalised Wannier |
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| Functions for Composite Energy Bands" |
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| N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 56 12847 (1997) |
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| [ref] "Maximally Localized Wannier Functions |
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| for Entangled Energy Bands" |
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| I. Souza, N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 65 035109 (2001) |
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| Copyright (c) 1997-2006 J. Yates, A. Mostofi, |
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| N. Marzari, I. Souza, D. Vanderbilt |
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| Release: 1.0.1 17th May 2006 |
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| This program is free software; you can |
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| redistribute it and/or modify it under the terms |
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| of the GNU General Public License as published by |
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| the Free Software Foundation; either version 2 of |
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| the License, or (at your option) any later version|
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| This program is distributed in the hope that it |
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| will be useful, but WITHOUT ANY WARRANTY; without |
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| even the implied warranty of MERCHANTABILITY or |
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| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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| General Public License for more details. |
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| You should have received a copy of the GNU General|
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| Public License along with this program; if not, |
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| write to the Free Software Foundation, Inc., |
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| 675 Mass Ave, Cambridge, MA 02139, USA. |
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+---------------------------------------------------+
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| Execution started on 9Oct2006 at 15:37:15 |
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+---------------------------------------------------+
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Wannier90 is running in LIBRARY MODE
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Setting up k-point neighbours...
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Ignoring <mp_grid> in input file
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Ignoring <unit_cell_cart> in input file
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Ignoring <kpoints> in input file
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Ignoring <atoms_frac> in input file
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------
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SYSTEM
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------
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Lattice Vectors (Ang)
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a_1 -1.613990 0.000000 1.613990
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a_2 0.000000 1.613990 1.613990
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a_3 -1.613990 1.613990 0.000000
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Unit Cell Volume: 8.40878 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 -1.946475 -1.946475 1.946475
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b_2 1.946475 1.946475 1.946475
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b_3 -1.946475 1.946475 -1.946475
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No atom positions specified
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------------
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K-POINT GRID
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------------
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Grid size = 4 x 4 x 4 Total points = 64
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*---------------------------------- MAIN ------------------------------------*
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| Number of Wannier Functions : 4 |
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| Number of input Bloch states : 4 |
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| Output verbosity (1=low, 5=high) : 1 |
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| Length Unit : Ang |
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| Post-processing setup (write *.nnkp) : F |
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*----------------------------------------------------------------------------*
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*------------------------------- WANNIERISE ---------------------------------*
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| Total number of iterations : 20 |
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| Number of CG steps before reset : 5 |
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| Trial step length for line search : 2.000 |
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| Iterations between writing output : 1 |
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| Iterations between backing up to disk : 100 |
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| Write r^2_nm to file : F |
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| Use guiding centre to control phases : F |
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*----------------------------------------------------------------------------*
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Time to read parameters 0.000 (sec)
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*---------------------------------- K-MESH ----------------------------------*
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+----------------------------------------------------------------------------+
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| Distance to Nearest-Neighbour Shells |
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| ------------------------------------ |
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| Shell Distance (Ang^-1) Multiplicity |
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| ----- ----------------- ------------ |
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| 1 0.842849 8 |
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| 2 0.973238 6 |
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| 3 1.376366 12 |
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| 4 1.613932 24 |
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| 5 1.685697 8 |
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| 6 1.946475 6 |
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| 7 2.121122 24 |
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| 8 2.176226 24 |
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| 9 2.383936 24 |
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| 10 2.528546 32 |
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| 11 2.752732 12 |
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| 12 2.878876 48 |
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+----------------------------------------------------------------------------+
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| The b-vectors are chosen automatically |
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| The following shells are used: 1 |
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+----------------------------------------------------------------------------+
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| Shell # Nearest-Neighbours |
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| ----- -------------------- |
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| 1 8 |
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+----------------------------------------------------------------------------+
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| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
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+----------------------------------------------------------------------------+
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| b_k Vectors (Ang^-1) and Weights (Ang^2) |
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| ---------------------------------------- |
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| No. b_k(x) b_k(y) b_k(z) w_b |
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| --- -------------------------------- -------- |
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| 1 0.486619 0.486619 0.486619 0.527876 |
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| 2 -0.486619 -0.486619 0.486619 0.527876 |
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| 3 -0.486619 0.486619 -0.486619 0.527876 |
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| 4 -0.486619 0.486619 0.486619 0.527876 |
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| 5 0.486619 -0.486619 0.486619 0.527876 |
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| 6 -0.486619 -0.486619 -0.486619 0.527876 |
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| 7 0.486619 0.486619 -0.486619 0.527876 |
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| 8 0.486619 -0.486619 -0.486619 0.527876 |
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+----------------------------------------------------------------------------+
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| b_k Directions (Ang^-1) |
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| ----------------------- |
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| No. x y z |
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| --- -------------------------------- |
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| 1 0.486619 0.486619 0.486619 |
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| 2 -0.486619 -0.486619 0.486619 |
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| 3 -0.486619 0.486619 -0.486619 |
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| 4 -0.486619 0.486619 0.486619 |
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+----------------------------------------------------------------------------+
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Time to write kmesh 0.048 (sec)
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Finished setting up k-point neighbours.
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Returning to pw2wannier90.
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Wannier90: Disentanglement - Localisation - Plotting
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Ignoring <mp_grid> in input file
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Ignoring <unit_cell_cart> in input file
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Ignoring <kpoints> in input file
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Ignoring <atoms_frac> in input file
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------
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SYSTEM
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------
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Lattice Vectors (Ang)
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a_1 -1.613990 0.000000 1.613990
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a_2 0.000000 1.613990 1.613990
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a_3 -1.613990 1.613990 0.000000
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Unit Cell Volume: 8.40878 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 -1.946475 -1.946475 1.946475
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b_2 1.946475 1.946475 1.946475
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b_3 -1.946475 1.946475 -1.946475
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No atom positions specified
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------------
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K-POINT GRID
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------------
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Grid size = 4 x 4 x 4 Total points = 64
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*---------------------------------- MAIN ------------------------------------*
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| Number of Wannier Functions : 4 |
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| Number of input Bloch states : 4 |
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| Output verbosity (1=low, 5=high) : 1 |
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| Length Unit : Ang |
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| Post-processing setup (write *.nnkp) : F |
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*----------------------------------------------------------------------------*
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*------------------------------- WANNIERISE ---------------------------------*
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| Total number of iterations : 20 |
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| Number of CG steps before reset : 5 |
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| Trial step length for line search : 2.000 |
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| Iterations between writing output : 1 |
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| Iterations between backing up to disk : 100 |
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| Write r^2_nm to file : F |
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| Use guiding centre to control phases : F |
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*----------------------------------------------------------------------------*
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Time to read parameters 0.000 (sec)
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*---------------------------------- K-MESH ----------------------------------*
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+----------------------------------------------------------------------------+
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| Distance to Nearest-Neighbour Shells |
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| ------------------------------------ |
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| Shell Distance (Ang^-1) Multiplicity |
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| ----- ----------------- ------------ |
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| 1 0.842849 8 |
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| 2 0.973238 6 |
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| 3 1.376366 12 |
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| 4 1.613932 24 |
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| 5 1.685697 8 |
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| 6 1.946475 6 |
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| 7 2.121122 24 |
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| 8 2.176226 24 |
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| 9 2.383936 24 |
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| 10 2.528546 32 |
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| 11 2.752732 12 |
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| 12 2.878876 48 |
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+----------------------------------------------------------------------------+
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| The b-vectors are chosen automatically |
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| The following shells are used: 1 |
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+----------------------------------------------------------------------------+
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| Shell # Nearest-Neighbours |
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| ----- -------------------- |
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| 1 8 |
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+----------------------------------------------------------------------------+
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| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
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+----------------------------------------------------------------------------+
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| b_k Vectors (Ang^-1) and Weights (Ang^2) |
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| ---------------------------------------- |
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| No. b_k(x) b_k(y) b_k(z) w_b |
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| --- -------------------------------- -------- |
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| 1 0.486619 0.486619 0.486619 0.527876 |
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| 2 -0.486619 -0.486619 0.486619 0.527876 |
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| 3 -0.486619 0.486619 -0.486619 0.527876 |
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| 4 -0.486619 0.486619 0.486619 0.527876 |
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| 5 0.486619 -0.486619 0.486619 0.527876 |
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| 6 -0.486619 -0.486619 -0.486619 0.527876 |
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| 7 0.486619 0.486619 -0.486619 0.527876 |
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| 8 0.486619 -0.486619 -0.486619 0.527876 |
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+----------------------------------------------------------------------------+
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| b_k Directions (Ang^-1) |
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| ----------------------- |
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| No. x y z |
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| --- -------------------------------- |
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| 1 0.486619 0.486619 0.486619 |
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| 2 -0.486619 -0.486619 0.486619 |
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| 3 -0.486619 0.486619 -0.486619 |
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| 4 -0.486619 0.486619 0.486619 |
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+----------------------------------------------------------------------------+
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Writing checkpoint file diamond.lib.chk... done
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*------------------------------- WANNIERISE ---------------------------------*
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+--------------------------------------------------------------------+<-- CONV
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| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
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+--------------------------------------------------------------------+<-- CONV
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------------------------------------------------------------------------------
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Initial State
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58061390
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58061390
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58061390
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58061390
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32245560
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0 0.232E+01 0.0000000000 2.3224556019 3.46 <-- CONV
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O_D= 0.0000000 O_OD= 0.3678346 O_TOT= 2.3224556 <-- SPRD
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------------------------------------------------------------------------------
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Cycle: 1
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58023486
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58023486
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58023486
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58023486
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32093943
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1 -0.152E-02 0.0234565935 2.3209394335 3.47 <-- CONV
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O_D= 0.0000000 O_OD= 0.3663184 O_TOT= 2.3209394 <-- SPRD
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Delta: O_D= -0.4176236E-29 O_OD= -0.1516168E-02 O_TOT= -0.1516168E-02 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 2
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022673
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022673
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022673
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022673
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090693
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2 -0.325E-04 0.0039154226 2.3209069320 3.48 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662859 O_TOT= 2.3209069 <-- SPRD
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Delta: O_D= -0.1799131E-29 O_OD= -0.3250145E-04 O_TOT= -0.3250145E-04 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 3
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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3 -0.614E-06 0.0005711219 2.3209063179 3.48 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.1027749E-30 O_OD= -0.6141199E-06 O_TOT= -0.6141199E-06 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 4
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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4 -0.788E-10 0.0000061000 2.3209063178 3.49 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.2389507E-30 O_OD= -0.7882672E-10 O_TOT= -0.7882672E-10 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 5
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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5 0.000E+00 0.0000006099 2.3209063178 3.50 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 6
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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6 0.000E+00 0.0000005949 2.3209063178 3.50 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 7
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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7 -0.835E-13 0.0000005645 2.3209063178 3.51 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.5618240E-31 O_OD= -0.8337775E-13 O_TOT= -0.8348877E-13 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 8
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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8 -0.392E-12 0.0000005304 2.3209063178 3.51 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.1453542E-29 O_OD= -0.3919087E-12 O_TOT= -0.3916867E-12 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 9
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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9 0.000E+00 0.0000003183 2.3209063178 3.52 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 10
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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10 -0.719E-13 0.0000003000 2.3209063178 3.52 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.1347175E-30 O_OD= -0.7227552E-13 O_TOT= -0.7194245E-13 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 11
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
11 -0.338E-13 0.0000002410 2.3209063178 3.53 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= -0.8712704E-30 O_OD= -0.3336220E-13 O_TOT= -0.3375078E-13 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 12
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
12 -0.191E-13 0.0000002124 2.3209063178 3.54 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.4007401E-31 O_OD= -0.1920686E-13 O_TOT= -0.1909584E-13 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 13
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
13 -0.488E-14 0.0000001831 2.3209063178 3.54 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.2132942E-29 O_OD= -0.4829470E-14 O_TOT= -0.4884981E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 14
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
14 0.000E+00 0.0000001801 2.3209063178 3.55 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 15
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
15 -0.133E-14 0.0000001709 2.3209063178 3.56 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.5204445E-31 O_OD= -0.1609823E-14 O_TOT= -0.1332268E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 16
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
16 0.000E+00 0.0000001633 2.3209063178 3.56 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 17
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
17 -0.240E-13 0.0000001476 2.3209063178 3.56 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= -0.1696416E-30 O_OD= -0.2420286E-13 O_TOT= -0.2398082E-13 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 18
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
18 0.000E+00 0.0000001014 2.3209063178 3.57 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 19
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
19 0.000E+00 0.0000000913 2.3209063178 3.57 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 20
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
20 0.000E+00 0.0000000891 2.3209063178 3.58 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Final State
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
Spreads (Ang^2) Omega I = 1.954621046
|
|
================ Omega D = 0.000000000
|
|
Omega OD = 0.366285272
|
|
Final Spread (Ang^2) Omega Total = 2.320906318
|
|
------------------------------------------------------------------------------
|
|
Time for wannierise 0.116 (sec)
|
|
|
|
Writing checkpoint file diamond.lib.chk... done
|
|
|
|
Total Execution Time 0.164 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 2 0.088|
|
|
|wann: main : 1 0.116|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|