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|
+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Authors: |
| Arash A. Mostofi (MIT) |
| Jonathan R. Yates (LBNL and UC Berkeley) |
| |
| |
| Please cite |
| |
| [ref] A. A. Mostofi, J. R. Yates, |
| N. Marzari, I. Souza and D. Vanderbilt, |
| http://www.wannier.org/ |
| |
| in any publications arising from the use of |
| this code. |
| |
| |
| Wannier90 is based on routines written by |
| Nicola Marzari, Ivo Souza and David Vanderbilt. |
| 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) 1997-2006 J. Yates, A. Mostofi, |
| N. Marzari, I. Souza, D. Vanderbilt |
| |
| Release: 1.0.1 17th May 2006 |
| |
| 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 9Oct2006 at 15:37:15 |
+---------------------------------------------------+
Wannier90 is running in LIBRARY MODE
Setting up k-point neighbours...
Ignoring <mp_grid> in input file
Ignoring <unit_cell_cart> in input file
Ignoring <kpoints> in input file
Ignoring <atoms_frac> in input file
------
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
No atom positions specified
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of input Bloch states : 4 |
| Output verbosity (1=low, 5=high) : 1 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 20 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Use guiding centre to control phases : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.000 (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 |
+----------------------------------------------------------------------------+
| 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 write kmesh 0.048 (sec)
Finished setting up k-point neighbours.
Returning to pw2wannier90.
Wannier90: Disentanglement - Localisation - Plotting
Ignoring <mp_grid> in input file
Ignoring <unit_cell_cart> in input file
Ignoring <kpoints> in input file
Ignoring <atoms_frac> in input file
------
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
No atom positions specified
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of input Bloch states : 4 |
| Output verbosity (1=low, 5=high) : 1 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 20 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Use guiding centre to control phases : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.000 (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 |
+----------------------------------------------------------------------------+
| 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 |
+----------------------------------------------------------------------------+
Writing checkpoint file diamond.lib.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58061390
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58061390
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58061390
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58061390
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32245560
0 0.232E+01 0.0000000000 2.3224556019 3.46 <-- CONV
O_D= 0.0000000 O_OD= 0.3678346 O_TOT= 2.3224556 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58023486
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58023486
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58023486
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58023486
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32093943
1 -0.152E-02 0.0234565935 2.3209394335 3.47 <-- CONV
O_D= 0.0000000 O_OD= 0.3663184 O_TOT= 2.3209394 <-- SPRD
Delta: O_D= -0.4176236E-29 O_OD= -0.1516168E-02 O_TOT= -0.1516168E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022673
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022673
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022673
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022673
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090693
2 -0.325E-04 0.0039154226 2.3209069320 3.48 <-- CONV
O_D= 0.0000000 O_OD= 0.3662859 O_TOT= 2.3209069 <-- SPRD
Delta: O_D= -0.1799131E-29 O_OD= -0.3250145E-04 O_TOT= -0.3250145E-04 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
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
3 -0.614E-06 0.0005711219 2.3209063179 3.48 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.1027749E-30 O_OD= -0.6141199E-06 O_TOT= -0.6141199E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
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
4 -0.788E-10 0.0000061000 2.3209063178 3.49 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.2389507E-30 O_OD= -0.7882672E-10 O_TOT= -0.7882672E-10 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
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
5 0.000E+00 0.0000006099 2.3209063178 3.50 <-- 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: 6
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
6 0.000E+00 0.0000005949 2.3209063178 3.50 <-- 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: 7
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
7 -0.835E-13 0.0000005645 2.3209063178 3.51 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.5618240E-31 O_OD= -0.8337775E-13 O_TOT= -0.8348877E-13 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
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
8 -0.392E-12 0.0000005304 2.3209063178 3.51 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.1453542E-29 O_OD= -0.3919087E-12 O_TOT= -0.3916867E-12 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
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
9 0.000E+00 0.0000003183 2.3209063178 3.52 <-- 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: 10
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
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
|
