scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/KCW/examples/example03/reference/wann_occ/Si.wout

407 lines
26 KiB
Plaintext
Raw Permalink Blame History

+---------------------------------------------------+
| |
| 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 31Aug2022 at 08:55:14 |
+---------------------------------------------------+
******************************************************************************
* -> 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 0.005 (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 0.009 (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 31Aug2022 at 8:55:14
Reading projections from Si.amn : Created on 31Aug2022 at 8:55:13
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 ( 0.189747, 0.189747, 0.189747 ) 1.73029741
WF centre and spread 2 ( 0.189747, -0.189747, -0.189747 ) 1.73029741
WF centre and spread 3 ( -0.189747, 0.189747, -0.189747 ) 1.73029741
WF centre and spread 4 ( -0.189747, -0.189747, 0.189747 ) 1.73029741
Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 6.92118965
0 0.692E+01 0.0000000000 6.9211896546 0.00 <-- CONV
O_D= 0.1752066 O_OD= 3.0609701 O_TOT= 6.9211897 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.187389, 0.187389, 0.187389 ) 1.72810309
WF centre and spread 2 ( 0.187389, -0.187389, -0.187389 ) 1.72810309
WF centre and spread 3 ( -0.187389, 0.187389, -0.187389 ) 1.72810309
WF centre and spread 4 ( -0.187389, -0.187389, 0.187389 ) 1.72810309
Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 6.91241237
1 -0.878E-02 0.1157662859 6.9124123666 0.00 <-- CONV
O_D= 0.1712752 O_OD= 3.0561242 O_TOT= 6.9124124 <-- SPRD
Delta: O_D= -0.3931364E-02 O_OD= -0.4845924E-02 O_TOT= -0.8777288E-02 <-- DLTA
------------------------------------------------------------------------------
[ Adding random noise to search direction. Time 1 / 5 ]
Cycle: 10
WF centre and spread 1 ( 0.186899, 0.187136, 0.187070 ) 1.72840798
WF centre and spread 2 ( 0.187950, -0.187042, -0.186909 ) 1.72817805
WF centre and spread 3 ( -0.186900, 0.187682, -0.187850 ) 1.72801433
WF centre and spread 4 ( -0.187770, -0.187666, 0.187694 ) 1.72781101
Sum of centres and spreads ( 0.000179, 0.000110, 0.000005 ) 6.91241136
10 -0.844E-06 0.0013204980 6.9124113640 0.00 <-- CONV
O_D= 0.1712687 O_OD= 3.0561297 O_TOT= 6.9124114 <-- SPRD
Delta: O_D= 0.1462670E-05 O_OD= -0.2306917E-05 O_TOT= -0.8442472E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( -0.026685, 0.171996, 0.204846 ) 1.78024574
WF centre and spread 2 ( 0.385108, -0.203487, 0.033972 ) 1.71956194
WF centre and spread 3 ( 0.025310, 0.275004, -0.390777 ) 1.68597730
WF centre and spread 4 ( -0.348398, -0.227091, 0.143743 ) 1.68282009
Sum of centres and spreads ( 0.035335, 0.016423, -0.008215 ) 6.86860507
20 -0.322E-01 0.1158521459 6.8686050653 0.00 <-- CONV
O_D= 0.2434588 O_OD= 2.9401333 O_TOT= 6.8686051 <-- SPRD
Delta: O_D= 0.7358846E-01 O_OD= -0.1057842E+00 O_TOT= -0.3219569E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( -0.213757, -0.448505, -0.283267 ) 1.75729907
WF centre and spread 2 ( 0.146556, -0.754623, 0.151042 ) 1.62333053
WF centre and spread 3 ( 0.706343, 0.627549, -0.620996 ) 1.53167657
WF centre and spread 4 ( -0.646272, 0.691936, 0.647920 ) 1.23213316
Sum of centres and spreads ( -0.007129, 0.116357, -0.105301 ) 6.14443933
30 0.149E+00 0.6993664633 6.1444393322 0.01 <-- CONV
O_D= 0.2687212 O_OD= 2.1907052 O_TOT= 6.1444393 <-- SPRD
Delta: O_D= 0.1542660E+00 O_OD= -0.5662848E-02 O_TOT= 0.1486032E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( -0.673122, -0.662064, -0.691587 ) 1.03813739
WF centre and spread 2 ( 0.667276, -0.689461, 0.671028 ) 1.02453260
WF centre and spread 3 ( 0.685787, 0.673767, -0.671433 ) 1.05640602
WF centre and spread 4 ( -0.675662, 0.685387, 0.670593 ) 1.00449655
Sum of centres and spreads ( 0.004280, 0.007629, -0.021399 ) 4.12357257
40 -0.293E-01 0.3354954124 4.1235725672 0.01 <-- CONV
O_D= 0.0028287 O_OD= 0.4357309 O_TOT= 4.1235726 <-- SPRD
Delta: O_D= -0.5386193E-02 O_OD= -0.2391551E-01 O_TOT= -0.2930170E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 50
WF centre and spread 1 ( -0.678875, -0.678872, -0.678878 ) 1.01911384
WF centre and spread 2 ( 0.678873, -0.678877, 0.678874 ) 1.01911305
WF centre and spread 3 ( 0.678877, 0.678874, -0.678874 ) 1.01911531
WF centre and spread 4 ( -0.678875, 0.678876, 0.678874 ) 1.01911166
Sum of centres and spreads ( 0.000001, 0.000001, -0.000003 ) 4.07645386
50 -0.152E-07 0.0001640662 4.0764538556 0.01 <-- CONV
O_D= 0.0000000 O_OD= 0.3914409 O_TOT= 4.0764539 <-- SPRD
Delta: O_D= -0.1980262E-08 O_OD= -0.1319206E-07 O_TOT= -0.1517232E-07 <-- DLTA
------------------------------------------------------------------------------
[ Adding random noise to search direction. Time 2 / 5 ]
Cycle: 60
WF centre and spread 1 ( -0.677854, -0.679564, -0.679081 ) 1.01891777
WF centre and spread 2 ( 0.679973, -0.678127, 0.678542 ) 1.01970627
WF centre and spread 3 ( 0.678626, 0.679156, -0.678989 ) 1.02107214
WF centre and spread 4 ( -0.678982, 0.678591, 0.678815 ) 1.01714197
Sum of centres and spreads ( 0.001764, 0.000057, -0.000714 ) 4.07683816
60 -0.877E-03 0.0533695269 4.0768381578 0.02 <-- CONV
O_D= 0.0000765 O_OD= 0.3917487 O_TOT= 4.0768382 <-- SPRD
Delta: O_D= -0.2492167E-03 O_OD= -0.6281596E-03 O_TOT= -0.8773763E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 70
WF centre and spread 1 ( -0.678875, -0.678875, -0.678875 ) 1.01911344
WF centre and spread 2 ( 0.678875, -0.678875, 0.678875 ) 1.01911352
WF centre and spread 3 ( 0.678875, 0.678875, -0.678875 ) 1.01911366
WF centre and spread 4 ( -0.678875, 0.678875, 0.678875 ) 1.01911324
Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 4.07645385
70 -0.125E-10 0.0000063933 4.0764538547 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.3914409 O_TOT= 4.0764539 <-- SPRD
Delta: O_D= -0.2997385E-11 O_OD= -0.9492795E-11 O_TOT= -0.1248956E-10 <-- 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 ) 1.01911346
WF centre and spread 2 ( 0.678875, -0.678875, 0.678875 ) 1.01911347
WF centre and spread 3 ( 0.678875, 0.678875, -0.678875 ) 1.01911347
WF centre and spread 4 ( -0.678875, 0.678875, 0.678875 ) 1.01911345
Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 4.07645385
Spreads (Ang^2) Omega I = 3.685012964
================ Omega D = 0.000000000
Omega OD = 0.391440891
Final Spread (Ang^2) Omega Total = 4.076453855
------------------------------------------------------------------------------
Wannier centres written to file Si_centres.xyz
Time for wannierise 0.020 (sec)
Writing checkpoint file Si.chk... done
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.014 (sec)
Time for plotting 0.026 (sec)
Total Execution Time 0.062 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.009|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.001|
|wann: main : 1 0.020|
|plot: main : 1 0.026|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
Reference in New Issue View Git Blame Copy Permalink