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/PP/examples/WAN90_example/reference/diamond.sa.wout

507 lines
32 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] "An updated version of Wannier90: |
| A Tool for Obtaining Maximally Localised |
| Wannier Functions", A. A. Mostofi, |
| J. R. Yates, G. Pizzi, Y. S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari, |
| Comput. Phys. Commun. 185, 2309 (2014) |
| http://dx.doi.org/10.1016/j.cpc.2014.05.003|
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2019 |
| The Wannier90 Developer Group and |
| individual contributors |
| |
| Release: 3.0.0 27th February 2019 |
| |
| 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 1Mar2019 at 15:58:54 |
+---------------------------------------------------+
******************************************************************************
* -> 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 -1.613990 0.000000 1.613990
a_2 0.000000 1.613990 1.613990
a_3 -1.613990 1.613990 0.000000
Unit Cell Volume: 8.40878 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 -1.946475 -1.946475 1.946475
b_2 1.946475 1.946475 1.946475
b_3 -1.946475 1.946475 -1.946475
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| C 1 -0.25000 -0.25000 -0.25000 | 0.80700 -0.80700 -0.80700 |
| C 2 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of 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 : 20 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : -1 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.008 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.842849 8 |
| 2 0.973238 6 |
| 3 1.376366 12 |
| 4 1.613932 24 |
| 5 1.685697 8 |
| 6 1.946475 6 |
| 7 2.121122 24 |
| 8 2.176226 24 |
| 9 2.383936 24 |
| 10 2.528546 32 |
| 11 2.752732 12 |
| 12 2.878876 48 |
| 13 2.919713 30 |
| 14 3.077648 24 |
| 15 3.190973 24 |
| 16 3.227864 24 |
| 17 3.371394 8 |
| 18 3.475154 48 |
| 19 3.509058 24 |
| 20 3.641522 48 |
| 21 3.737790 72 |
| 22 3.892951 6 |
| 23 3.983147 24 |
| 24 4.012762 48 |
| 25 4.129098 36 |
| 26 4.214243 56 |
| 27 4.242245 24 |
| 28 4.352451 24 |
| 29 4.433309 72 |
| 30 4.459935 48 |
| 31 4.564889 24 |
| 32 4.642048 48 |
| 33 4.767871 24 |
| 34 4.841796 72 |
| 35 4.866188 30 |
| 36 4.962558 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 0.486619 0.486619 0.486619 0.527876 |
| 2 -0.486619 -0.486619 0.486619 0.527876 |
| 3 -0.486619 0.486619 -0.486619 0.527876 |
| 4 -0.486619 0.486619 0.486619 0.527876 |
| 5 0.486619 -0.486619 0.486619 0.527876 |
| 6 -0.486619 -0.486619 -0.486619 0.527876 |
| 7 0.486619 0.486619 -0.486619 0.527876 |
| 8 0.486619 -0.486619 -0.486619 0.527876 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.486619 0.486619 0.486619 |
| 2 -0.486619 -0.486619 0.486619 |
| 3 -0.486619 0.486619 -0.486619 |
| 4 -0.486619 0.486619 0.486619 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.108 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.42 Mb |
| plot_wannier: 0.42 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from diamond.sa.mmn : Created on 1Mar2019 at 15:58:54
Reading projections from diamond.sa.amn : Created on 1Mar2019 at 15:58:51
Time to read overlaps 0.012 (sec)
Writing checkpoint file diamond.sa.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( -0.000151, 0.000151, 0.000151 ) 4.43516037
WF centre and spread 2 ( -0.549699, 0.549699, -0.292073 ) 1.31831922
WF centre and spread 3 ( 0.292073, 0.549699, 0.549699 ) 1.31831922
WF centre and spread 4 ( -0.549699, -0.292073, 0.549699 ) 1.31831920
Sum of centres and spreads ( -0.807475, 0.807475, 0.807475 ) 8.39011801
0 0.839E+01 0.0000000000 8.3901180085 0.00 <-- CONV
O_D= 3.6651277 O_OD= 2.7703720 O_TOT= 8.3901180 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.204804, -0.204804, -0.204804 ) 3.53879720
WF centre and spread 2 ( -0.505450, 0.505450, -0.286677 ) 1.72955947
WF centre and spread 3 ( 0.286677, 0.505450, 0.505450 ) 1.72955951
WF centre and spread 4 ( -0.505450, -0.286677, 0.505450 ) 1.72955950
Sum of centres and spreads ( -0.519420, 0.519420, 0.519420 ) 8.72747568
1 0.337E+00 1.6286961478 8.7274756849 0.00 <-- CONV
O_D= 3.0622729 O_OD= 3.7105845 O_TOT= 8.7274757 <-- SPRD
Delta: O_D= -0.6028547E+00 O_OD= 0.9402124E+00 O_TOT= 0.3373577E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.125259, -0.125259, -0.125259 ) 2.97567424
WF centre and spread 2 ( -0.511659, 0.511659, -0.286835 ) 1.69367428
WF centre and spread 3 ( 0.286835, 0.511659, 0.511659 ) 1.69367432
WF centre and spread 4 ( -0.511659, -0.286835, 0.511659 ) 1.69367432
Sum of centres and spreads ( -0.611223, 0.611223, 0.611223 ) 8.05669715
2 -0.671E+00 3.5878922625 8.0566971521 0.01 <-- CONV
O_D= 2.4113429 O_OD= 3.6907359 O_TOT= 8.0566972 <-- SPRD
Delta: O_D= -0.6509300E+00 O_OD= -0.1984857E-01 O_TOT= -0.6707785E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
WF centre and spread 1 ( 0.058760, -0.058760, -0.058760 ) 1.86375989
WF centre and spread 2 ( -0.551302, 0.551302, -0.299938 ) 1.64801302
WF centre and spread 3 ( 0.299938, 0.551303, 0.551302 ) 1.64801304
WF centre and spread 4 ( -0.551302, -0.299938, 0.551302 ) 1.64801303
Sum of centres and spreads ( -0.743908, 0.743908, 0.743908 ) 6.80779898
3 -0.125E+01 1.5992894598 6.8077989832 0.01 <-- CONV
O_D= 1.3647697 O_OD= 3.4884109 O_TOT= 6.8077990 <-- SPRD
Delta: O_D= -0.1046573E+01 O_OD= -0.2023250E+00 O_TOT= -0.1248898E+01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
WF centre and spread 1 ( 0.063754, -0.063754, -0.063754 ) 1.74767413
WF centre and spread 2 ( -0.543366, 0.543366, -0.275971 ) 1.49058354
WF centre and spread 3 ( 0.275971, 0.543366, 0.543366 ) 1.49058354
WF centre and spread 4 ( -0.543366, -0.275971, 0.543366 ) 1.49058354
Sum of centres and spreads ( -0.747007, 0.747007, 0.747007 ) 6.21942474
4 -0.588E+00 0.7347832611 6.2194247416 0.02 <-- CONV
O_D= 1.0866932 O_OD= 3.1781132 O_TOT= 6.2194247 <-- SPRD
Delta: O_D= -0.2780765E+00 O_OD= -0.3102977E+00 O_TOT= -0.5883742E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
WF centre and spread 1 ( 0.085402, -0.085402, -0.085402 ) 1.87107143
WF centre and spread 2 ( -0.520567, 0.520567, -0.269210 ) 1.33949225
WF centre and spread 3 ( 0.269210, 0.520567, 0.520567 ) 1.33949225
WF centre and spread 4 ( -0.520567, -0.269210, 0.520567 ) 1.33949224
Sum of centres and spreads ( -0.686523, 0.686523, 0.686523 ) 5.88954818
5 -0.330E+00 0.4298895898 5.8895481776 0.02 <-- CONV
O_D= 0.9387607 O_OD= 2.9961692 O_TOT= 5.8895482 <-- SPRD
Delta: O_D= -0.1479325E+00 O_OD= -0.1819440E+00 O_TOT= -0.3298766E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 6
WF centre and spread 1 ( 0.130427, -0.130427, -0.130427 ) 1.83680888
WF centre and spread 2 ( -0.496691, 0.496691, -0.273805 ) 1.31361327
WF centre and spread 3 ( 0.273805, 0.496691, 0.496691 ) 1.31361326
WF centre and spread 4 ( -0.496691, -0.273805, 0.496691 ) 1.31361327
Sum of centres and spreads ( -0.589149, 0.589149, 0.589149 ) 5.77764868
6 -0.112E+00 0.3614540976 5.7776486794 0.03 <-- CONV
O_D= 0.8890137 O_OD= 2.9340167 O_TOT= 5.7776487 <-- SPRD
Delta: O_D= -0.4974698E-01 O_OD= -0.6215252E-01 O_TOT= -0.1118995E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 7
WF centre and spread 1 ( 0.162783, -0.162783, -0.162783 ) 1.85304365
WF centre and spread 2 ( -0.475537, 0.475537, -0.273770 ) 1.27321074
WF centre and spread 3 ( 0.273770, 0.475537, 0.475537 ) 1.27321072
WF centre and spread 4 ( -0.475537, -0.273770, 0.475537 ) 1.27321072
Sum of centres and spreads ( -0.514520, 0.514520, 0.514520 ) 5.67267583
7 -0.105E+00 0.4639479956 5.6726758321 0.03 <-- CONV
O_D= 0.8385598 O_OD= 2.8794977 O_TOT= 5.6726758 <-- SPRD
Delta: O_D= -0.5045390E-01 O_OD= -0.5451895E-01 O_TOT= -0.1049728E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
WF centre and spread 1 ( 0.136909, -0.136909, -0.136909 ) 1.71825077
WF centre and spread 2 ( -0.482533, 0.482533, -0.267977 ) 1.24182755
WF centre and spread 3 ( 0.267977, 0.482533, 0.482533 ) 1.24182754
WF centre and spread 4 ( -0.482533, -0.267977, 0.482533 ) 1.24182755
Sum of centres and spreads ( -0.560181, 0.560181, 0.560181 ) 5.44373340
8 -0.229E+00 0.5502964520 5.4437334035 0.04 <-- CONV
O_D= 0.6962162 O_OD= 2.7928989 O_TOT= 5.4437334 <-- SPRD
Delta: O_D= -0.1423435E+00 O_OD= -0.8659888E-01 O_TOT= -0.2289424E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
WF centre and spread 1 ( 0.174401, -0.174401, -0.174401 ) 1.49970435
WF centre and spread 2 ( -0.473319, 0.473319, -0.286759 ) 1.23997873
WF centre and spread 3 ( 0.286759, 0.473319, 0.473319 ) 1.23997871
WF centre and spread 4 ( -0.473319, -0.286759, 0.473319 ) 1.23997872
Sum of centres and spreads ( -0.485478, 0.485478, 0.485478 ) 5.21964051
9 -0.224E+00 0.3181948033 5.2196405116 0.04 <-- CONV
O_D= 0.5790535 O_OD= 2.6859687 O_TOT= 5.2196405 <-- SPRD
Delta: O_D= -0.1171627E+00 O_OD= -0.1069302E+00 O_TOT= -0.2240929E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 0.309907, -0.309907, -0.309907 ) 1.49162691
WF centre and spread 2 ( -0.431164, 0.431164, -0.341246 ) 1.19158999
WF centre and spread 3 ( 0.341246, 0.431164, 0.431164 ) 1.19159000
WF centre and spread 4 ( -0.431164, -0.341246, 0.431164 ) 1.19159001
Sum of centres and spreads ( -0.211176, 0.211176, 0.211176 ) 5.06639692
10 -0.153E+00 0.2587277742 5.0663969183 0.04 <-- CONV
O_D= 0.5259375 O_OD= 2.5858411 O_TOT= 5.0663969 <-- SPRD
Delta: O_D= -0.5311601E-01 O_OD= -0.1001276E+00 O_TOT= -0.1532436E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 11
WF centre and spread 1 ( 0.288267, -0.288267, -0.288267 ) 1.24350909
WF centre and spread 2 ( -0.437700, 0.437700, -0.340626 ) 1.17075909
WF centre and spread 3 ( 0.340626, 0.437700, 0.437700 ) 1.17075907
WF centre and spread 4 ( -0.437700, -0.340626, 0.437700 ) 1.17075909
Sum of centres and spreads ( -0.246506, 0.246506, 0.246506 ) 4.75578634
11 -0.311E+00 0.5334748389 4.7557863416 0.05 <-- CONV
O_D= 0.3021356 O_OD= 2.4990324 O_TOT= 4.7557863 <-- SPRD
Delta: O_D= -0.2238019E+00 O_OD= -0.8680871E-01 O_TOT= -0.3106106E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 12
WF centre and spread 1 ( 0.318047, -0.318047, -0.318047 ) 1.21055499
WF centre and spread 2 ( -0.427877, 0.427876, -0.343608 ) 1.13786031
WF centre and spread 3 ( 0.343608, 0.427877, 0.427877 ) 1.13786025
WF centre and spread 4 ( -0.427877, -0.343608, 0.427877 ) 1.13786007
Sum of centres and spreads ( -0.194098, 0.194098, 0.194098 ) 4.62413563
12 -0.132E+00 0.2435771163 4.6241356312 0.05 <-- CONV
O_D= 0.2890406 O_OD= 2.3804767 O_TOT= 4.6241356 <-- SPRD
Delta: O_D= -0.1309505E-01 O_OD= -0.1185557E+00 O_TOT= -0.1316507E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 13
WF centre and spread 1 ( 0.338205, -0.338205, -0.338205 ) 1.25135596
WF centre and spread 2 ( -0.429362, 0.429362, -0.352371 ) 1.10363125
WF centre and spread 3 ( 0.352371, 0.429362, 0.429362 ) 1.10363121
WF centre and spread 4 ( -0.429362, -0.352371, 0.429362 ) 1.10363119
Sum of centres and spreads ( -0.168148, 0.168148, 0.168148 ) 4.56224960
13 -0.619E-01 0.2029485499 4.5622496006 0.06 <-- CONV
O_D= 0.2400217 O_OD= 2.3676095 O_TOT= 4.5622496 <-- SPRD
Delta: O_D= -0.4901885E-01 O_OD= -0.1286718E-01 O_TOT= -0.6188603E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 14
WF centre and spread 1 ( 0.380912, -0.380912, -0.380912 ) 1.24630085
WF centre and spread 2 ( -0.414140, 0.414140, -0.379223 ) 1.07849486
WF centre and spread 3 ( 0.379223, 0.414140, 0.414140 ) 1.07849480
WF centre and spread 4 ( -0.414140, -0.379223, 0.414140 ) 1.07849467
Sum of centres and spreads ( -0.068145, 0.068145, 0.068145 ) 4.48178517
14 -0.805E-01 0.1643815809 4.4817851693 0.06 <-- CONV
O_D= 0.2021295 O_OD= 2.3250373 O_TOT= 4.4817852 <-- SPRD
Delta: O_D= -0.3789220E-01 O_OD= -0.4257223E-01 O_TOT= -0.8046443E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 15
WF centre and spread 1 ( 0.406611, -0.406611, -0.406611 ) 1.24055171
WF centre and spread 2 ( -0.411705, 0.411705, -0.389129 ) 1.06476068
WF centre and spread 3 ( 0.389129, 0.411705, 0.411705 ) 1.06476065
WF centre and spread 4 ( -0.411705, -0.389129, 0.411705 ) 1.06475678
Sum of centres and spreads ( -0.027670, 0.027670, 0.027670 ) 4.43482981
15 -0.470E-01 0.2011151169 4.4348298079 0.07 <-- CONV
O_D= 0.2040303 O_OD= 2.2761812 O_TOT= 4.4348298 <-- SPRD
Delta: O_D= 0.1900721E-02 O_OD= -0.4885608E-01 O_TOT= -0.4695536E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 16
WF centre and spread 1 ( 0.414371, -0.414372, -0.414371 ) 1.22426072
WF centre and spread 2 ( -0.413663, 0.413662, -0.390877 ) 1.06262005
WF centre and spread 3 ( 0.390877, 0.413662, 0.413662 ) 1.06264009
WF centre and spread 4 ( -0.413685, -0.390867, 0.413685 ) 1.06187777
Sum of centres and spreads ( -0.022100, 0.022084, 0.022099 ) 4.41139863
16 -0.234E-01 0.1230443506 4.4113986307 0.07 <-- CONV
O_D= 0.2024957 O_OD= 2.2542846 O_TOT= 4.4113986 <-- SPRD
Delta: O_D= -0.1534555E-02 O_OD= -0.2189662E-01 O_TOT= -0.2343118E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 17
WF centre and spread 1 ( 0.414436, -0.414446, -0.414436 ) 1.22242845
WF centre and spread 2 ( -0.411868, 0.411883, -0.391923 ) 1.06127217
WF centre and spread 3 ( 0.391923, 0.411883, 0.411868 ) 1.06128336
WF centre and spread 4 ( -0.411866, -0.391930, 0.411867 ) 1.06087259
Sum of centres and spreads ( -0.017375, 0.017391, 0.017375 ) 4.40585657
17 -0.554E-02 0.1921501541 4.4058565729 0.08 <-- CONV
O_D= 0.1978022 O_OD= 2.2534361 O_TOT= 4.4058566 <-- SPRD
Delta: O_D= -0.4693543E-02 O_OD= -0.8485151E-03 O_TOT= -0.5542058E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 18
WF centre and spread 1 ( 0.414710, -0.414765, -0.414712 ) 1.21372786
WF centre and spread 2 ( -0.404122, 0.404196, -0.396562 ) 1.06068076
WF centre and spread 3 ( 0.396561, 0.404199, 0.404127 ) 1.06067460
WF centre and spread 4 ( -0.404022, -0.396605, 0.404024 ) 1.06091035
Sum of centres and spreads ( 0.003127, -0.002975, -0.003123 ) 4.39599357
18 -0.986E-02 0.1521433736 4.3959935728 0.08 <-- CONV
O_D= 0.1895808 O_OD= 2.2517944 O_TOT= 4.3959936 <-- SPRD
Delta: O_D= -0.8221356E-02 O_OD= -0.1641644E-02 O_TOT= -0.9863000E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 19
WF centre and spread 1 ( 0.414733, -0.414930, -0.414738 ) 1.17757009
WF centre and spread 2 ( -0.408536, 0.408225, -0.398238 ) 1.06828191
WF centre and spread 3 ( 0.398235, 0.408202, 0.408503 ) 1.06850438
WF centre and spread 4 ( -0.409031, -0.398097, 0.409022 ) 1.06933375
Sum of centres and spreads ( -0.004598, 0.003399, 0.004549 ) 4.38369014
19 -0.123E-01 0.0818448235 4.3836901361 0.09 <-- CONV
O_D= 0.1854015 O_OD= 2.2436703 O_TOT= 4.3836901 <-- SPRD
Delta: O_D= -0.4179282E-02 O_OD= -0.8124155E-02 O_TOT= -0.1230344E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 0.414831, -0.415013, -0.414837 ) 1.17685030
WF centre and spread 2 ( -0.408031, 0.407817, -0.397915 ) 1.06787005
WF centre and spread 3 ( 0.397919, 0.407806, 0.408017 ) 1.06786000
WF centre and spread 4 ( -0.408443, -0.397788, 0.408441 ) 1.06838311
Sum of centres and spreads ( -0.003724, 0.002822, 0.003706 ) 4.38096346
20 -0.273E-02 0.2039493351 4.3809634608 0.09 <-- CONV
O_D= 0.1830117 O_OD= 2.2433335 O_TOT= 4.3809635 <-- SPRD
Delta: O_D= -0.2389858E-02 O_OD= -0.3368169E-03 O_TOT= -0.2726675E-02 <-- DLTA
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 0.414831, -0.415013, -0.414837 ) 1.17685030
WF centre and spread 2 ( -0.408031, 0.407817, -0.397915 ) 1.06787005
WF centre and spread 3 ( 0.397919, 0.407806, 0.408017 ) 1.06786000
WF centre and spread 4 ( -0.408443, -0.397788, 0.408441 ) 1.06838311
Sum of centres and spreads ( -0.003724, 0.002822, 0.003706 ) 4.38096346
Spreads (Ang^2) Omega I = 1.954618313
================ Omega D = 0.183011671
Omega OD = 2.243333477
Final Spread (Ang^2) Omega Total = 4.380963461
------------------------------------------------------------------------------
Time for wannierise 0.088 (sec)
Writing checkpoint file diamond.sa.chk... done
Time for plotting 0.000 (sec)
Total Execution Time 0.220 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.108|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.012|
|wann: main : 1 0.088|
|plot: main : 1 0.000|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
Reference in New Issue View Git Blame Copy Permalink