+---------------------------------------------------+ | | | 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 in input file Ignoring in input file Ignoring in input file Ignoring 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 in input file Ignoring in input file Ignoring in input file Ignoring 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