mirror of https://gitlab.com/QEF/q-e.git
489 lines
32 KiB
Plaintext
489 lines
32 KiB
Plaintext
|
|
+---------------------------------------------------+
|
|
| |
|
|
| WANNIER90 |
|
|
| |
|
|
+---------------------------------------------------+
|
|
| |
|
|
| Welcome to the Maximally-Localized |
|
|
| Generalized Wannier Functions code |
|
|
| http://www.wannier.org |
|
|
| |
|
|
| |
|
|
| Wannier90 Developer Group: |
|
|
| Giovanni Pizzi (EPFL) |
|
|
| Valerio Vitale (Cambridge) |
|
|
| David Vanderbilt (Rutgers University) |
|
|
| Nicola Marzari (EPFL) |
|
|
| Ivo Souza (Universidad del Pais Vasco) |
|
|
| Arash A. Mostofi (Imperial College London) |
|
|
| Jonathan R. Yates (University of Oxford) |
|
|
| |
|
|
| For the full list of Wannier90 3.x authors, |
|
|
| please check the code documentation and the |
|
|
| README on the GitHub page of the code |
|
|
| |
|
|
| |
|
|
| Please cite |
|
|
| |
|
|
| [ref] "Wannier90 as a community code: |
|
|
| new features and applications", |
|
|
| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
|
|
| 165902 (2020). |
|
|
| http://doi.org/10.1088/1361-648X/ab51ff |
|
|
| |
|
|
| 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) 1996-2020 |
|
|
| The Wannier90 Developer Group and |
|
|
| individual contributors |
|
|
| |
|
|
| Release: 3.1.0 5th March 2020 |
|
|
| |
|
|
| 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 16Feb2024 at 15:28:25 |
|
|
+---------------------------------------------------+
|
|
|
|
******************************************************************************
|
|
* -> Using CODATA 2006 constant values *
|
|
* (http://physics.nist.gov/cuu/Constants/index.html) *
|
|
* -> Using Bohr value from CODATA *
|
|
******************************************************************************
|
|
|
|
|
|
Running in serial (with serial executable)
|
|
|
|
------
|
|
SYSTEM
|
|
------
|
|
|
|
Lattice Vectors (Ang)
|
|
a_1 -2.715500 0.000000 2.715500
|
|
a_2 0.000000 2.715500 2.715500
|
|
a_3 -2.715500 2.715500 0.000000
|
|
|
|
Unit Cell Volume: 40.04786 (Ang^3)
|
|
|
|
Reciprocal-Space Vectors (Ang^-1)
|
|
b_1 -1.156911 -1.156911 1.156911
|
|
b_2 1.156911 1.156911 1.156911
|
|
b_3 -1.156911 1.156911 -1.156911
|
|
|
|
*----------------------------------------------------------------------------*
|
|
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
|
|
+----------------------------------------------------------------------------+
|
|
| Si 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
|
|
| Si 2 0.25000 0.25000 0.25000 | -1.35775 1.35775 1.35775 |
|
|
*----------------------------------------------------------------------------*
|
|
------------
|
|
K-POINT GRID
|
|
------------
|
|
|
|
Grid size = 2 x 2 x 2 Total points = 8
|
|
|
|
|
|
*---------------------------------- MAIN ------------------------------------*
|
|
| Number of Wannier Functions : 8 |
|
|
| Number of Objective Wannier Functions : 8 |
|
|
| Number of input Bloch states : 8 |
|
|
| 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 : 100 |
|
|
| 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 : 10 |
|
|
| Iterations between backing up to disk : 100 |
|
|
| Write r^2_nm to file : F |
|
|
| Write xyz WF centres to file : T |
|
|
| Write on-site energies <0n|H|0n> to file : F |
|
|
| Use guiding centre to control phases : F |
|
|
| Use phases for initial projections : F |
|
|
*----------------------------------------------------------------------------*
|
|
*-------------------------------- PLOTTING ----------------------------------*
|
|
| Plotting interpolated bandstructure : T |
|
|
| Number of K-path sections : 6 |
|
|
| Divisions along first K-path section : 40 |
|
|
| Output format : gnuplot |
|
|
| Output mode : s-k |
|
|
*----------------------------------------------------------------------------*
|
|
| K-space path sections: |
|
|
| From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 |
|
|
| From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 |
|
|
| From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 |
|
|
| From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 |
|
|
| From: L 0.500 0.500 0.500 To: W 0.500 0.250 0.750 |
|
|
| From: W 0.500 0.250 0.750 To: U 0.500 0.000 0.500 |
|
|
*----------------------------------------------------------------------------*
|
|
| Plotting Hamiltonian in WF basis : T |
|
|
*----------------------------------------------------------------------------*
|
|
Time to read parameters 0.004 (sec)
|
|
|
|
*---------------------------------- K-MESH ----------------------------------*
|
|
+----------------------------------------------------------------------------+
|
|
| Distance to Nearest-Neighbour Shells |
|
|
| ------------------------------------ |
|
|
| Shell Distance (Ang^-1) Multiplicity |
|
|
| ----- ----------------- ------------ |
|
|
| 1 1.001915 8 |
|
|
| 2 1.156911 6 |
|
|
| 3 1.636120 12 |
|
|
| 4 1.918520 24 |
|
|
| 5 2.003829 8 |
|
|
| 6 2.313823 6 |
|
|
| 7 2.521430 24 |
|
|
| 8 2.586932 24 |
|
|
| 9 2.833843 24 |
|
|
| 10 3.005744 32 |
|
|
| 11 3.272240 12 |
|
|
| 12 3.422190 48 |
|
|
| 13 3.470734 30 |
|
|
| 14 3.658475 24 |
|
|
| 15 3.793188 24 |
|
|
| 16 3.837041 24 |
|
|
| 17 4.007659 8 |
|
|
| 18 4.131000 48 |
|
|
| 19 4.171303 24 |
|
|
| 20 4.328766 48 |
|
|
| 21 4.443202 72 |
|
|
| 22 4.627646 6 |
|
|
| 23 4.734864 24 |
|
|
| 24 4.770068 48 |
|
|
| 25 4.908359 36 |
|
|
| 26 5.009573 56 |
|
|
| 27 5.042860 24 |
|
|
| 28 5.173865 24 |
|
|
| 29 5.269982 72 |
|
|
| 30 5.301634 48 |
|
|
| 31 5.426395 24 |
|
|
| 32 5.518116 48 |
|
|
| 33 5.667685 24 |
|
|
| 34 5.755561 72 |
|
|
| 35 5.784557 30 |
|
|
| 36 5.899114 72 |
|
|
+----------------------------------------------------------------------------+
|
|
| 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 -0.578456 0.578456 -0.578456 0.373568 |
|
|
| 2 0.578456 0.578456 0.578456 0.373568 |
|
|
| 3 -0.578456 -0.578456 0.578456 0.373568 |
|
|
| 4 -0.578456 0.578456 0.578456 0.373568 |
|
|
| 5 0.578456 -0.578456 0.578456 0.373568 |
|
|
| 6 -0.578456 -0.578456 -0.578456 0.373568 |
|
|
| 7 0.578456 0.578456 -0.578456 0.373568 |
|
|
| 8 0.578456 -0.578456 -0.578456 0.373568 |
|
|
+----------------------------------------------------------------------------+
|
|
| b_k Directions (Ang^-1) |
|
|
| ----------------------- |
|
|
| No. x y z |
|
|
| --- -------------------------------- |
|
|
| 1 -0.578456 0.578456 -0.578456 |
|
|
| 2 0.578456 0.578456 0.578456 |
|
|
| 3 -0.578456 -0.578456 0.578456 |
|
|
| 4 -0.578456 0.578456 0.578456 |
|
|
+----------------------------------------------------------------------------+
|
|
|
|
Time to get kmesh 0.011 (sec)
|
|
*============================================================================*
|
|
| MEMORY ESTIMATE |
|
|
| Maximum RAM allocated during each phase of the calculation |
|
|
*============================================================================*
|
|
| Wannierise: 0.19 Mb |
|
|
| plot_wannier: 0.19 Mb |
|
|
*----------------------------------------------------------------------------*
|
|
|
|
Starting a new Wannier90 calculation ...
|
|
|
|
|
|
Reading overlaps from Si_nc.mmn : Created on 16Feb2024 at 15:28:25
|
|
|
|
Reading projections from Si_nc.amn : Created on 16Feb2024 at 15:28:25
|
|
|
|
Time to read overlaps 0.005 (sec)
|
|
|
|
Writing checkpoint file Si_nc.chk... done
|
|
|
|
|
|
*------------------------------- WANNIERISE ---------------------------------*
|
|
+--------------------------------------------------------------------+<-- CONV
|
|
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
|
|
+--------------------------------------------------------------------+<-- CONV
|
|
|
|
------------------------------------------------------------------------------
|
|
Initial State
|
|
WF centre and spread 1 ( 0.678762, 0.678758, 0.678762 ) 1.03114437
|
|
WF centre and spread 2 ( 0.678760, 0.678760, 0.678757 ) 1.03113940
|
|
WF centre and spread 3 ( 0.678764, -0.678765, -0.678764 ) 1.03114073
|
|
WF centre and spread 4 ( 0.678755, -0.678756, -0.678756 ) 1.03114307
|
|
WF centre and spread 5 ( -0.678761, 0.678761, -0.678766 ) 1.03114149
|
|
WF centre and spread 6 ( -0.678759, 0.678759, -0.678753 ) 1.03114223
|
|
WF centre and spread 7 ( -0.678757, -0.678765, 0.678759 ) 1.03114346
|
|
WF centre and spread 8 ( -0.678761, -0.678755, 0.678760 ) 1.03114096
|
|
Sum of centres and spreads ( 0.000003, -0.000002, -0.000001 ) 8.24913571
|
|
|
|
0 0.825E+01 0.0000000000 8.2491357085 0.00 <-- CONV
|
|
O_D= 0.0006041 O_OD= 0.8361246 O_TOT= 8.2491357 <-- SPRD
|
|
------------------------------------------------------------------------------
|
|
Cycle: 1
|
|
WF centre and spread 1 ( 0.678878, 0.678874, 0.678878 ) 1.02577717
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577286
|
|
WF centre and spread 3 ( 0.678880, -0.678880, -0.678880 ) 1.02577397
|
|
WF centre and spread 4 ( 0.678871, -0.678872, -0.678872 ) 1.02577613
|
|
WF centre and spread 5 ( -0.678876, 0.678877, -0.678882 ) 1.02577484
|
|
WF centre and spread 6 ( -0.678874, 0.678875, -0.678869 ) 1.02577522
|
|
WF centre and spread 7 ( -0.678873, -0.678881, 0.678874 ) 1.02577595
|
|
WF centre and spread 8 ( -0.678877, -0.678871, 0.678876 ) 1.02577441
|
|
Sum of centres and spreads ( 0.000003, -0.000002, -0.000001 ) 8.20620055
|
|
|
|
1 -0.429E-01 0.3004908255 8.2062005533 0.00 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937934 O_TOT= 8.2062006 <-- SPRD
|
|
Delta: O_D= -0.6039031E-03 O_OD= -0.4233125E-01 O_TOT= -0.4293516E-01 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 10
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
10 -0.266E-13 0.0000002245 8.2061996789 0.01 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.8073572E-13 O_OD= 0.5384582E-13 O_TOT= -0.2664535E-13 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 20
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
20 -0.178E-14 0.0000000300 8.2061996789 0.01 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.1066480E-14 O_OD= -0.9992007E-15 O_TOT= -0.1776357E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 30
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
30 0.178E-14 0.0000000132 8.2061996789 0.02 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= 0.2033441E-15 O_OD= 0.2220446E-14 O_TOT= 0.1776357E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 40
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
40 0.178E-14 0.0000000120 8.2061996789 0.02 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= 0.7442700E-16 O_OD= 0.5551115E-15 O_TOT= 0.1776357E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 50
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
50 0.178E-14 0.0000000116 8.2061996789 0.03 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= 0.1108418E-16 O_OD= 0.2220446E-14 O_TOT= 0.1776357E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 60
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
60 0.000E+00 0.0000000115 8.2061996789 0.03 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.7796674E-19 O_OD= 0.3330669E-15 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 70
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
70 0.000E+00 0.0000000115 8.2061996789 0.03 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.4136597E-16 O_OD= -0.1110223E-15 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 80
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
80 0.000E+00 0.0000000115 8.2061996789 0.04 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.5070191E-16 O_OD= 0.9992007E-15 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 90
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
90 0.178E-14 0.0000000115 8.2061996789 0.04 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.5425462E-16 O_OD= 0.1776357E-14 O_TOT= 0.1776357E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 100
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
100 0.000E+00 0.0000000115 8.2061996789 0.04 <-- CONV
|
|
O_D= 0.0000001 O_OD= 0.7937926 O_TOT= 8.2061997 <-- SPRD
|
|
Delta: O_D= -0.5682191E-16 O_OD= -0.3330669E-15 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
Writing checkpoint file Si_nc.chk... done
|
|
|
|
Final State
|
|
WF centre and spread 1 ( 0.678877, 0.678874, 0.678878 ) 1.02577684
|
|
WF centre and spread 2 ( 0.678876, 0.678876, 0.678872 ) 1.02577301
|
|
WF centre and spread 3 ( 0.678880, -0.678879, -0.678880 ) 1.02577430
|
|
WF centre and spread 4 ( 0.678870, -0.678872, -0.678871 ) 1.02577572
|
|
WF centre and spread 5 ( -0.678876, 0.678876, -0.678881 ) 1.02577506
|
|
WF centre and spread 6 ( -0.678874, 0.678874, -0.678868 ) 1.02577487
|
|
WF centre and spread 7 ( -0.678872, -0.678881, 0.678873 ) 1.02577529
|
|
WF centre and spread 8 ( -0.678877, -0.678870, 0.678876 ) 1.02577459
|
|
Sum of centres and spreads ( 0.000004, -0.000002, -0.000001 ) 8.20619968
|
|
|
|
Spreads (Ang^2) Omega I = 7.412407020
|
|
================ Omega D = 0.000000103
|
|
Omega OD = 0.793792557
|
|
Final Spread (Ang^2) Omega Total = 8.206199679
|
|
------------------------------------------------------------------------------
|
|
|
|
Wannier centres written to file Si_nc_centres.xyz
|
|
Time for wannierise 0.044 (sec)
|
|
|
|
Writing checkpoint file Si_nc.chk... done
|
|
|
|
*---------------------------------------------------------------------------*
|
|
| PLOTTING |
|
|
*---------------------------------------------------------------------------*
|
|
|
|
|
|
Calculating interpolated band-structure
|
|
|
|
Time to calculate interpolated band structure 0.038 (sec)
|
|
|
|
Time for plotting 0.054 (sec)
|
|
Total Execution Time 0.118 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 1 0.011|
|
|
|overlap: allocate : 1 0.000|
|
|
|overlap: read : 1 0.005|
|
|
|wann: main : 1 0.044|
|
|
|plot: main : 1 0.054|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|