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+---------------------------------------------------+
| |
| 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 25Sep2024 at 15:08:56 |
+---------------------------------------------------+
******************************************************************************
* -> 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 : 4 |
| Number of Objective 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 : 100 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : 5 |
| 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 0.010 (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 0.042 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.06 Mb |
| plot_wannier: 0.06 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from Si.mmn : Created on 25Sep2024 at 15: 8:56
Reading projections from Si.amn : Created on 25Sep2024 at 15: 8:56
Time to read overlaps 0.001 (sec)
Writing checkpoint file Si.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.191597, 0.191597, 0.191597 ) 1.73384829
WF centre and spread 2 ( 0.191597, -0.191597, -0.191597 ) 1.73384829
WF centre and spread 3 ( -0.191597, 0.191597, -0.191597 ) 1.73384829
WF centre and spread 4 ( -0.191597, -0.191597, 0.191597 ) 1.73384829
Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 6.93539317
0 0.694E+01 0.0000000000 6.9353931651 0.00 <-- CONV
O_D= 0.1771328 O_OD= 3.0521223 O_TOT= 6.9353932 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.189233, 0.189233, 0.189233 ) 1.73168996
WF centre and spread 2 ( 0.189233, -0.189233, -0.189233 ) 1.73168995
WF centre and spread 3 ( -0.189233, 0.189233, -0.189233 ) 1.73168995
WF centre and spread 4 ( -0.189233, -0.189233, 0.189233 ) 1.73168996
Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 6.92675982
1 -0.863E-02 0.1146447673 6.9267598194 0.00 <-- CONV
O_D= 0.1733756 O_OD= 3.0472462 O_TOT= 6.9267598 <-- SPRD
Delta: O_D= -0.3757219E-02 O_OD= -0.4876127E-02 O_TOT= -0.8633346E-02 <-- DLTA
------------------------------------------------------------------------------
[ Adding random noise to search direction. Time 1 / 5 ]
Cycle: 10
WF centre and spread 1 ( 0.188733, 0.188695, 0.188685 ) 1.73215505
WF centre and spread 2 ( 0.189873, -0.188674, -0.188537 ) 1.73186536
WF centre and spread 3 ( -0.188218, 0.189841, -0.189930 ) 1.73159397
WF centre and spread 4 ( -0.190071, -0.189688, 0.189747 ) 1.73114305
Sum of centres and spreads ( 0.000317, 0.000174, -0.000035 ) 6.92675743
10 -0.185E-05 0.0021231705 6.9267574342 0.00 <-- CONV
O_D= 0.1733692 O_OD= 3.0472501 O_TOT= 6.9267574 <-- SPRD
Delta: O_D= 0.6640953E-06 O_OD= -0.2510112E-05 O_TOT= -0.1846017E-05 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( -0.050298, 0.060269, 0.196870 ) 1.83554831
WF centre and spread 2 ( 0.397661, -0.288899, 0.166578 ) 1.74308287
WF centre and spread 3 ( 0.280657, 0.464557, -0.516213 ) 1.57474154
WF centre and spread 4 ( -0.523939, -0.200857, 0.101288 ) 1.65067943
Sum of centres and spreads ( 0.104081, 0.035070, -0.051478 ) 6.80405214
20 -0.882E-01 0.1963317430 6.8040521435 0.01 <-- CONV
O_D= 0.3685693 O_OD= 2.7293448 O_TOT= 6.8040521 <-- SPRD
Delta: O_D= 0.1991309E+00 O_OD= -0.2873516E+00 O_TOT= -0.8822077E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( -0.588945, 0.617122, 0.587680 ) 1.46329028
WF centre and spread 2 ( -0.476245, -0.563762, -0.181390 ) 1.46236162
WF centre and spread 3 ( 0.501298, -0.542879, 0.488098 ) 1.52128246
WF centre and spread 4 ( 0.596324, 0.582231, -0.730530 ) 1.22390041
Sum of centres and spreads ( 0.032433, 0.092711, 0.163858 ) 5.67083478
30 -0.397E+00 0.6905924447 5.6708347809 0.01 <-- CONV
O_D= 0.2687155 O_OD= 1.6959812 O_TOT= 5.6708348 <-- SPRD
Delta: O_D= 0.1740930E+00 O_OD= -0.5709281E+00 O_TOT= -0.3968351E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( -0.678958, 0.678604, 0.679173 ) 1.02651801
WF centre and spread 2 ( -0.678777, -0.678598, -0.679122 ) 1.02502840
WF centre and spread 3 ( 0.678651, -0.678920, 0.679102 ) 1.02605090
WF centre and spread 4 ( 0.679109, 0.679371, -0.678091 ) 1.02543973
Sum of centres and spreads ( 0.000025, 0.000458, 0.001061 ) 4.10303704
40 -0.278E-03 0.0241813133 4.1030370351 0.02 <-- CONV
O_D= 0.0000041 O_OD= 0.3968948 O_TOT= 4.1030370 <-- SPRD
Delta: O_D= -0.2914761E-04 O_OD= -0.2484011E-03 O_TOT= -0.2775487E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 50
WF centre and spread 1 ( -0.678875, 0.678875, 0.678875 ) 1.02574955
WF centre and spread 2 ( -0.678875, -0.678875, -0.678875 ) 1.02574999
WF centre and spread 3 ( 0.678875, -0.678875, 0.678875 ) 1.02574967
WF centre and spread 4 ( 0.678875, 0.678875, -0.678875 ) 1.02574985
Sum of centres and spreads ( -0.000000, -0.000000, -0.000000 ) 4.10299905
50 -0.303E-10 0.0000076148 4.1029990548 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.3968610 O_TOT= 4.1029991 <-- SPRD
Delta: O_D= -0.3067123E-11 O_OD= -0.2724088E-10 O_TOT= -0.3030820E-10 <-- DLTA
------------------------------------------------------------------------------
[ Adding random noise to search direction. Time 2 / 5 ]
Cycle: 60
WF centre and spread 1 ( -0.678882, 0.678866, 0.678877 ) 1.02574816
WF centre and spread 2 ( -0.678869, -0.678881, -0.678875 ) 1.02574950
WF centre and spread 3 ( 0.678882, -0.678869, 0.678874 ) 1.02575039
WF centre and spread 4 ( 0.678867, 0.678884, -0.678874 ) 1.02575102
Sum of centres and spreads ( -0.000003, -0.000000, 0.000001 ) 4.10299907
60 -0.442E-07 0.0003319884 4.1029990686 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.3968610 O_TOT= 4.1029991 <-- SPRD
Delta: O_D= -0.8308075E-08 O_OD= -0.3584510E-07 O_TOT= -0.4415317E-07 <-- DLTA
------------------------------------------------------------------------------
<<< Delta < 1.000E-10 over 5 iterations >>>
<<< Wannierisation convergence criteria satisfied >>>
Final State
WF centre and spread 1 ( -0.678875, 0.678875, 0.678875 ) 1.02574976
WF centre and spread 2 ( -0.678875, -0.678875, -0.678875 ) 1.02574976
WF centre and spread 3 ( 0.678875, -0.678875, 0.678875 ) 1.02574976
WF centre and spread 4 ( 0.678875, 0.678875, -0.678875 ) 1.02574976
Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 4.10299905
Spreads (Ang^2) Omega I = 3.706138079
================ Omega D = 0.000000000
Omega OD = 0.396860976
Final Spread (Ang^2) Omega Total = 4.102999055
------------------------------------------------------------------------------
Wannier centres written to file Si_centres.xyz
Time for wannierise 0.030 (sec)
Writing checkpoint file Si.chk... done
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.021 (sec)
Time for plotting 0.043 (sec)
Total Execution Time 0.126 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.042|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.001|
|wann: main : 1 0.030|
|plot: main : 1 0.043|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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