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fftw3.out

 

module: Command not found.
source /usr/share/modules/init/csh
if ( 1 ) then
set modules_shell=tcsh
else
if ( 1 ) then
setenv MODULE_VERSION_STACK 3.1.6
else
set exec_prefix=/usr
if ( 0 ) then
if ( 0 ) then
alias module eval `/usr/bin/modulecmd tcsh !*`
endif
endif
unset exec_prefix
setenv MODULESHOME /usr/share/modules
if ( ! 1 ) then
if ( ! 1 ) then
eval `/usr/bin/modulecmd tcsh load fftw`
/usr/bin/modulecmd tcsh load fftw
setenv FFTW_INC /usr/local/packages/fftw-3.2.2/include
setenv FFTW_LIB /usr/local/packages/fftw-3.2.2/lib
setenv MANPATH /usr/local/packages/fftw-3.2.2/man:/usr/psc/man:/usr/psc/gnu/man:/usr/local/lustre_utils/default/man:/opt/intel/Compiler/11.1/072/man:/opt/sgi/mpt/mpt-2.02/man:/usr/local/packages/torque/2.3.12_psc/man:/usr/local/man:/usr/share/man:/usr/share/catman:/usr/catman:/usr/man
setenv PATH /usr/local/packages/fftw-3.2.2/bin:/usr/psc/bin:/usr/local/packages/tg/bin:/usr/local/lustre_utils/default/bin:/opt/intel/Compiler/11.1/072/bin/intel64:/opt/sgi/mpt/mpt-2.02/bin:/usr/local/packages/torque/2.3.12_psc/bin:/opt/sgi/sgimc/bin:/usr/local/bin:/usr/bin:/bin:/usr/bin/X11:/usr/X11R6/bin:/usr/games:/usr/lib/mit/bin:/usr/lib/mit/sbin
setenv _LMFILES_ /usr/local/opt/modulefiles/torque/2.3.12_psc:/usr/share/modules/modulefiles/mpt/2.02:/usr/local/opt/modulefiles/ifort/11.1:/usr/local/opt/modulefiles/icc/11.1:/usr/local/opt/modulefiles/imkl/10.2.5.035:/usr/local/opt/modulefiles/psc_path/1.0:/usr/local/opt/modulefiles/fftw/3.2.2
setenv LOADEDMODULES torque/2.3.12_psc:mpt/2.02:ifort/11.1:icc/11.1:imkl/10.2.5.035:psc_path/1.0:fftw/3.2.2
cd /bessemer/nigra
cp /usr/users/0/nigra/fftw/f77_test.F .
ifort -o f77_test -I/usr/local/packages/fftw-3.2.2/include f77_test.F -L/usr/local/packages/fftw-3.2.2/lib -lfftw3
./f77_test
 Input array:
     in(           1 ) =  (1.00000000000000,2.00000000000000)
     in(           2 ) =  (2.00000000000000,3.00000000000000)
     in(           3 ) =  (3.00000000000000,4.00000000000000)
     in(           4 ) =  (4.00000000000000,5.00000000000000)
 Output array:
     out(           1 ) =  (10.0000000000000,14.0000000000000)
     out(           2 ) =  (-4.00000000000000,0.000000000000000E+000)
     out(           3 ) =  (-2.00000000000000,-2.00000000000000)
     out(           4 ) =  (0.000000000000000E+000,-4.00000000000000)
 Output array after inverse FFT:
                4  * in(           1 ) =  (4.00000000000000,8.00000000000000)
                4  * in(           2 ) =  (16.0000000000000,20.0000000000000)
                4  * in(           3 ) =  (12.0000000000000,16.0000000000000)
                4  * in(           4 ) =  (8.00000000000000,12.0000000000000)

f77_test.F

 

 

*
* Copyright (c) 1997-1999 Massachusetts Institute of Technology
*
* 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., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
*

c     Simple program to demonstrate calling the wrapper routines
c     to perform 1D transforms in Fortran.  This program should be
c       linked with -lfftw -lm.

      program test

      implicit none

#include "fftw3.f"

      integer N
      parameter(N=4)

      integer*8 plan
      double complex in, out
      dimension in(N),out(N)

      integer i

      write(*,*) 'Input array:'

      do i = 1,N,1
        in(i) = dcmplx(float(i),float(i+1))
        write(*,*) '    in(',i,') = ',in(i)
      enddo

      call dfftw_plan_dft_1d ( plan, N, in, out,
     ^                         FFTW_FORWARD, FFTW_ESTIMATE )

      call dfftw_execute ( plan )

      write(*,*) 'Output array:'
      do i = 1,N,1
        write(*,*) '    out(',i,') = ',out(i)
      enddo

      call dfftw_destroy_plan ( plan )

      call dfftw_plan_dft_1d ( plan, N, out, in,
     ^                         FFTW_FORWARD, FFTW_ESTIMATE )

      call dfftw_execute ( plan )

      write(*,*) 'Output array after inverse FFT:'
      do i = 1,N,1
        write(*,*) '    ',N,' * in(',i,') = ',in(i)
      enddo

      call dfftw_destroy_plan ( plan )

      end

si.bands.out

 


     Program BANDS v.4.3.2      starts on  6Dec2011 at 13:25: 6 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI & OpenMP), running on    16 processor cores
     Number of MPI processes:              16
     Threads/MPI process:                  1
     R & G space division:  proc/pool =   16

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          15      15      5                  168      168      36
     Max          16      16      6                  172      172      41
     Sum         253     253     91                 2733     2733     609
 

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     EXX fraction changed:   0.00
     EXX Screening parameter changed:    0.0000000

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.00000  )

     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

     Band symmetry, O_h (m-3m)  point group:

     e(  1 -  1) =     -5.80990  eV     1   --> A_1g G_1   G_1+
     e(  2 -  4) =      6.25489  eV     3   --> T_2g G_25' G_5+
     e(  5 -  7) =      8.82205  eV     3   --> T_1u G_15  G_4-
     e(  8 -  8) =      9.72317  eV     1   --> A_2u G_2'  G_2-

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.10000  )

     point group C_4v (4mm) 
     there are  5 classes
     the character table:

       E     2C4   C2    2s_v  2s_d 
A_1    1.00  1.00  1.00  1.00  1.00
A_2    1.00  1.00  1.00 -1.00 -1.00
B_1    1.00 -1.00  1.00  1.00 -1.00
B_2    1.00 -1.00  1.00 -1.00  1.00
E      2.00  0.00 -2.00  0.00  0.00

     the symmetry operations in each class:
     E        1
     C2       2
     2C4      3    4
     2s_v     5    6
     2s_d     7    8

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -5.76681  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      5.98099  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      6.07223  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      8.71044  eV     1   --> A_1  G_1 D_1   
     e(  6 -  7) =      9.05709  eV     2   --> E    G_5 D_5   
     e(  8 -  8) =      9.98378  eV     1   --> B_2  G_4 D_2'  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.20000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -5.63372  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      5.33389  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      5.66013  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      8.42383  eV     1   --> A_1  G_1 D_1   
     e(  6 -  7) =      9.63007  eV     2   --> E    G_5 D_5   
     e(  8 -  8) =     10.51923  eV     1   --> B_2  G_4 D_2'  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.30000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -5.41325  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      4.52654  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      5.18587  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      8.05161  eV     1   --> A_1  G_1 D_1   
     e(  6 -  7) =     10.36976  eV     2   --> E    G_5 D_5   
     e(  8 -  8) =     10.70616  eV     1   --> B_2  G_4 D_2'  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.40000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -5.10635  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      3.65285  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      4.72659  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      7.67236  eV     1   --> A_1  G_1 D_1   
     e(  6 -  6) =     10.13643  eV     1   --> B_2  G_4 D_2'  
     e(  7 -  8) =     11.18660  eV     2   --> E    G_5 D_5   

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.50000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -4.71286  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      2.75637  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      4.31608  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      7.33158  eV     1   --> A_1  G_1 D_1   
     e(  6 -  6) =      9.35468  eV     1   --> B_2  G_4 D_2'  
     e(  7 -  8) =     12.05953  eV     2   --> E    G_5 D_5   

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.60000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -4.23578  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      1.85168  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      3.96936  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      7.05650  eV     1   --> A_1  G_1 D_1   
     e(  6 -  6) =      8.61696  eV     1   --> B_2  G_4 D_2'  
     e(  7 -  8) =     12.96177  eV     2   --> E    G_5 D_5   

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.70000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -3.68012  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      0.95015  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      3.69360  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      6.86544  eV     1   --> A_1  G_1 D_1   
     e(  6 -  6) =      7.99242  eV     1   --> B_2  G_4 D_2'  
     e(  7 -  8) =     13.88560  eV     2   --> E    G_5 D_5   

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.80000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -3.05298  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =      0.06829  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      3.49478  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      6.76567  eV     1   --> A_1  G_1 D_1   
     e(  6 -  6) =      7.49426  eV     1   --> B_2  G_4 D_2'  
     e(  7 -  8) =     14.82910  eV     2   --> E    G_5 D_5   

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.90000  )

     Band symmetry, C_4v (4mm)  point group:

     e(  1 -  1) =     -2.35631  eV     1   --> A_1  G_1 D_1   
     e(  2 -  2) =     -0.78668  eV     1   --> B_2  G_4 D_2'  
     e(  3 -  4) =      3.37380  eV     2   --> E    G_5 D_5   
     e(  5 -  5) =      6.76912  eV     1   --> A_1  G_1 D_1   
     e(  6 -  6) =      7.12853  eV     1   --> B_2  G_4 D_2'  
     e(  7 -  8) =     15.76318  eV     2   --> E    G_5 D_5   

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   1.00000  )

     zone border point and non-symmorphic group 
     symmetry decomposition not available

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.00000  )

     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

     Band symmetry, O_h (m-3m)  point group:

     e(  1 -  1) =     -5.80990  eV     1   --> A_1g G_1   G_1+
     e(  2 -  4) =      6.25489  eV     3   --> T_2g G_25' G_5+
     e(  5 -  7) =      8.82205  eV     3   --> T_1u G_15  G_4-
     e(  8 -  8) =      9.72317  eV     1   --> A_2u G_2'  G_2-

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.10000,   0.10000  )

     point group C_2v (mm2) 
     there are  4 classes
     the character table:

       E     C2    s_xz  s_yz 
A_1    1.00  1.00  1.00  1.00
A_2    1.00  1.00 -1.00 -1.00
B_1    1.00 -1.00  1.00 -1.00
B_2    1.00 -1.00 -1.00  1.00

     the symmetry operations in each class:
     E        1
     C2       2
     s_xz     3
     s_yz     4

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -5.72181  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =      5.51805  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      5.89088  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      6.21456  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      8.91345  eV     1   --> B_1  D_3  S_3  
     e(  6 -  6) =      8.98563  eV     1   --> A_1  D_1  S_1  
     e(  7 -  7) =      9.08098  eV     1   --> B_2  D_4  S_4  
     e(  8 -  8) =     10.31679  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.20000,   0.20000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -5.45765  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =      4.22376  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      5.05826  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      6.07497  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      9.18727  eV     1   --> B_1  D_3  S_3  
     e(  6 -  6) =      9.27870  eV     1   --> B_2  D_4  S_4  
     e(  7 -  7) =      9.36851  eV     1   --> A_1  D_1  S_1  
     e(  8 -  8) =     11.49913  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.30000,   0.30000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -5.02436  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =      2.93304  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      4.09225  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      5.80158  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      9.35615  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =      9.64161  eV     1   --> B_1  D_3  S_3  
     e(  7 -  7) =      9.89651  eV     1   --> A_1  D_1  S_1  
     e(  8 -  8) =     11.91655  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.40000,   0.40000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -4.43817  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =      1.76602  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      3.17121  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      5.39166  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      9.16778  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =     10.27129  eV     1   --> B_1  D_3  S_3  
     e(  7 -  7) =     10.57148  eV     1   --> A_1  D_1  S_1  
     e(  8 -  8) =     11.99749  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.50000,   0.50000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -3.72767  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =      0.75397  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      2.39873  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      4.89636  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      8.69308  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =     11.07535  eV     1   --> B_1  D_3  S_3  
     e(  7 -  7) =     11.39195  eV     1   --> A_1  D_1  S_1  
     e(  8 -  8) =     12.40832  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.60000,   0.60000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -2.95842  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =     -0.08443  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      1.86837  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      4.39570  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      8.12616  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =     12.04665  eV     1   --> B_1  D_3  S_3  
     e(  7 -  7) =     12.30467  eV     1   --> A_1  D_1  S_1  
     e(  8 -  8) =     13.12049  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.70000,   0.70000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -2.26356  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =     -0.74586  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      1.71183  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      3.95444  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      7.60984  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =     11.39200  eV     1   --> A_1  D_1  S_1  
     e(  7 -  7) =     13.16747  eV     1   --> B_1  D_3  S_3  
     e(  8 -  8) =     13.69667  eV     1   --> A_1  D_1  S_1  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.80000,   0.80000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -1.81180  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =     -1.21825  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      2.07007  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      3.61647  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      7.21653  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =      9.38142  eV     1   --> A_1  D_1  S_1  
     e(  7 -  7) =     14.41482  eV     1   --> B_1  D_3  S_3  
     e(  8 -  8) =     15.01516  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.90000,   0.90000  )

     Band symmetry, C_2v (mm2)  point group:

     e(  1 -  1) =     -1.63507  eV     1   --> A_1  D_1  S_1  
     e(  2 -  2) =     -1.50298  eV     1   --> B_2  D_4  S_4  
     e(  3 -  3) =      2.83020  eV     1   --> A_1  D_1  S_1  
     e(  4 -  4) =      3.40517  eV     1   --> A_2  D_2  S_2  
     e(  5 -  5) =      6.97105  eV     1   --> B_2  D_4  S_4  
     e(  6 -  6) =      7.68400  eV     1   --> A_1  D_1  S_1  
     e(  7 -  7) =     15.66969  eV     1   --> B_1  D_3  S_3  
     e(  8 -  8) =     15.94292  eV     1   --> B_2  D_4  S_4  

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   1.00000,   1.00000  )

     zone border point and non-symmorphic group 
     symmetry decomposition not available

 **************************************************************************

 **************************************************************************

                    xk=(   0.00000,   0.00000,   0.00000  )

     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

     Band symmetry, O_h (m-3m)  point group:

     e(  1 -  1) =     -5.80990  eV     1   --> A_1g G_1   G_1+
     e(  2 -  4) =      6.25489  eV     3   --> T_2g G_25' G_5+
     e(  5 -  7) =      8.82205  eV     3   --> T_1u G_15  G_4-
     e(  8 -  8) =      9.72317  eV     1   --> A_2u G_2'  G_2-

 **************************************************************************

 **************************************************************************

                    xk=(   0.10000,   0.10000,   0.10000  )

     point group C_3v (3m)  
     there are  3 classes
     the character table:

       E     2C3   3s_v 
A_1    1.00  1.00  1.00
A_2    1.00  1.00 -1.00
E      2.00 -1.00  0.00

     the symmetry operations in each class:
     E        1
     2C3      2    3
     3s_v     4    5    6

     Band symmetry, C_3v (3m)   point group:

     e(  1 -  1) =     -5.67829  eV     1   --> A_1  L_1       
     e(  2 -  2) =      5.10376  eV     1   --> A_1  L_1       
     e(  3 -  4) =      6.04960  eV     2   --> E    L_3       
     e(  5 -  5) =      8.84762  eV     1   --> A_1  L_1       
     e(  6 -  7) =      9.12047  eV     2   --> E    L_3       
     e(  8 -  8) =     10.61160  eV     1   --> A_1  L_1       

 **************************************************************************

 **************************************************************************

                    xk=(   0.20000,   0.20000,   0.20000  )

     Band symmetry, C_3v (3m)   point group:

     e(  1 -  1) =     -5.28483  eV     1   --> A_1  L_1       
     e(  2 -  2) =      3.22191  eV     1   --> A_1  L_1       
     e(  3 -  4) =      5.65990  eV     2   --> E    L_3       
     e(  5 -  5) =      8.50378  eV     1   --> A_1  L_1       
     e(  6 -  7) =      9.63593  eV     2   --> E    L_3       
     e(  8 -  8) =     12.33324  eV     1   --> A_1  L_1       

 **************************************************************************

 **************************************************************************

                    xk=(   0.30000,   0.30000,   0.30000  )

     Band symmetry, C_3v (3m)   point group:

     e(  1 -  1) =     -4.65923  eV     1   --> A_1  L_1       
     e(  2 -  2) =      1.40425  eV     1   --> A_1  L_1       
     e(  3 -  4) =      5.31879  eV     2   --> E    L_3       
     e(  5 -  5) =      8.13848  eV     1   --> A_1  L_1       
     e(  6 -  7) =      9.80320  eV     2   --> E    L_3       
     e(  8 -  8) =     13.84469  eV     1   --> A_1  L_1       

 **************************************************************************

 **************************************************************************

                    xk=(   0.40000,   0.40000,   0.40000  )

     Band symmetry, C_3v (3m)   point group:

     e(  1 -  1) =     -3.89098  eV     1   --> A_1  L_1       
     e(  2 -  2) =     -0.10176  eV     1   --> A_1  L_1       
     e(  3 -  4) =      5.10242  eV     2   --> E    L_3       
     e(  5 -  5) =      7.90028  eV     1   --> A_1  L_1       
     e(  6 -  7) =      9.67884  eV     2   --> E    L_3       
     e(  8 -  8) =     13.95935  eV     1   --> A_1  L_1       

 **************************************************************************

 **************************************************************************

                    xk=(   0.50000,   0.50000,   0.50000  )

     zone border point and non-symmorphic group 
     symmetry decomposition not available

 **************************************************************************

si.band.cg.out

 


     Program PWSCF v.4.3.2      starts on  6Dec2011 at 13:25:34 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI & OpenMP), running on    16 processor cores
     Number of MPI processes:              16
     Threads/MPI process:                  1
     R & G space division:  proc/pool =   16

     EXPERIMENTAL VERSION WITH EXACT EXCHANGE

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     Reading input from stdin

     Atomic positions and unit cell read from directory:
     /brashear/nigra/silicon.save/
 

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          15      15      5                  168      168      36
     Max          16      16      6                  172      172      41
     Sum         253     253     91                 2733     2733     609
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  10.200000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     /brashear/nigra/silicon.save/Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    28
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
        k(    2) = (   0.0000000   0.0000000   0.1000000), wk =   0.0714286
        k(    3) = (   0.0000000   0.0000000   0.2000000), wk =   0.0714286
        k(    4) = (   0.0000000   0.0000000   0.3000000), wk =   0.0714286
        k(    5) = (   0.0000000   0.0000000   0.4000000), wk =   0.0714286
        k(    6) = (   0.0000000   0.0000000   0.5000000), wk =   0.0714286
        k(    7) = (   0.0000000   0.0000000   0.6000000), wk =   0.0714286
        k(    8) = (   0.0000000   0.0000000   0.7000000), wk =   0.0714286
        k(    9) = (   0.0000000   0.0000000   0.8000000), wk =   0.0714286
        k(   10) = (   0.0000000   0.0000000   0.9000000), wk =   0.0714286
        k(   11) = (   0.0000000   0.0000000   1.0000000), wk =   0.0714286
        k(   12) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
        k(   13) = (   0.0000000   0.1000000   0.1000000), wk =   0.0714286
        k(   14) = (   0.0000000   0.2000000   0.2000000), wk =   0.0714286
        k(   15) = (   0.0000000   0.3000000   0.3000000), wk =   0.0714286
        k(   16) = (   0.0000000   0.4000000   0.4000000), wk =   0.0714286
        k(   17) = (   0.0000000   0.5000000   0.5000000), wk =   0.0714286
        k(   18) = (   0.0000000   0.6000000   0.6000000), wk =   0.0714286
        k(   19) = (   0.0000000   0.7000000   0.7000000), wk =   0.0714286
        k(   20) = (   0.0000000   0.8000000   0.8000000), wk =   0.0714286
        k(   21) = (   0.0000000   0.9000000   0.9000000), wk =   0.0714286
        k(   22) = (   0.0000000   1.0000000   1.0000000), wk =   0.0714286
        k(   23) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
        k(   24) = (   0.1000000   0.1000000   0.1000000), wk =   0.0714286
        k(   25) = (   0.2000000   0.2000000   0.2000000), wk =   0.0714286
        k(   26) = (   0.3000000   0.3000000   0.3000000), wk =   0.0714286
        k(   27) = (   0.4000000   0.4000000   0.4000000), wk =   0.0714286
        k(   28) = (   0.5000000   0.5000000   0.5000000), wk =   0.0714286

     Dense  grid:     2733 G-vectors     FFT dimensions: (  20,  20,  20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.00 Mb     (     28,    8)
        NL pseudopotentials             0.00 Mb     (     28,    8)
        Each V/rho on FFT grid          0.01 Mb     (    800)
        Each G-vector array             0.00 Mb     (    172)
        G-vector shells                 0.00 Mb     (     59)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.00 Mb     (   8,   8)
        Each  matrix      0.00 Mb     (      8,    8)

     The potential is recalculated from file :
     /brashear/nigra/silicon.save/charge-density.dat

     Starting wfc are    8 atomic wfcs

     total cpu time spent up to now is        3.4 secs

     per-process dynamical memory:  1818.4 Mb

     Band Structure Calculation
     CG style diagonalization

     ethr =  1.25E-08,  avg # of iterations =  8.8

     total cpu time spent up to now is        5.0 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8099   6.2549   6.2549   6.2549   8.8221   8.8221   8.8221   9.7232

          k = 0.0000 0.0000 0.1000     band energies (ev):

    -5.7668   5.9810   6.0722   6.0722   8.7104   9.0571   9.0571   9.9838

          k = 0.0000 0.0000 0.2000     band energies (ev):

    -5.6337   5.3339   5.6601   5.6601   8.4238   9.6301   9.6301  10.5192

          k = 0.0000 0.0000 0.3000     band energies (ev):

    -5.4133   4.5265   5.1859   5.1859   8.0516  10.3698  10.3698  10.7062

          k = 0.0000 0.0000 0.4000     band energies (ev):

    -5.1063   3.6529   4.7266   4.7266   7.6724  10.1364  11.1866  11.1866

          k = 0.0000 0.0000 0.5000     band energies (ev):

    -4.7129   2.7564   4.3161   4.3161   7.3316   9.3547  12.0595  12.0595

          k = 0.0000 0.0000 0.6000     band energies (ev):

    -4.2358   1.8517   3.9694   3.9694   7.0565   8.6170  12.9618  12.9618

          k = 0.0000 0.0000 0.7000     band energies (ev):

    -3.6801   0.9501   3.6936   3.6936   6.8654   7.9924  13.8856  13.8856

          k = 0.0000 0.0000 0.8000     band energies (ev):

    -3.0530   0.0683   3.4948   3.4948   6.7657   7.4943  14.8291  14.8291

          k = 0.0000 0.0000 0.9000     band energies (ev):

    -2.3563  -0.7867   3.3738   3.3738   6.7691   7.1285  15.7632  15.7632

          k = 0.0000 0.0000 1.0000     band energies (ev):

    -1.5978  -1.5978   3.3334   3.3334   6.8886   6.8886  16.4070  16.4070

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8099   6.2549   6.2549   6.2549   8.8221   8.8221   8.8221   9.7232

          k = 0.0000 0.1000 0.1000     band energies (ev):

    -5.7218   5.5180   5.8909   6.2146   8.9135   8.9856   9.0810  10.3168

          k = 0.0000 0.2000 0.2000     band energies (ev):

    -5.4577   4.2238   5.0583   6.0750   9.1873   9.2787   9.3685  11.4991

          k = 0.0000 0.3000 0.3000     band energies (ev):

    -5.0244   2.9330   4.0923   5.8016   9.3562   9.6416   9.8965  11.9166

          k = 0.0000 0.4000 0.4000     band energies (ev):

    -4.4382   1.7660   3.1712   5.3917   9.1678  10.2713  10.5715  11.9975

          k = 0.0000 0.5000 0.5000     band energies (ev):

    -3.7277   0.7540   2.3987   4.8964   8.6931  11.0753  11.3920  12.4083

          k = 0.0000 0.6000 0.6000     band energies (ev):

    -2.9584  -0.0844   1.8684   4.3957   8.1262  12.0466  12.3047  13.1205

          k = 0.0000 0.7000 0.7000     band energies (ev):

    -2.2636  -0.7459   1.7118   3.9544   7.6098  11.3920  13.1675  14.0222

          k = 0.0000 0.8000 0.8000     band energies (ev):

    -1.8118  -1.2183   2.0701   3.6165   7.2165   9.3814  14.4148  15.0152

          k = 0.0000 0.9000 0.9000     band energies (ev):

    -1.6351  -1.5030   2.8302   3.4052   6.9710   7.6840  15.6697  15.9429

          k = 0.0000 1.0000 1.0000     band energies (ev):

    -1.5978  -1.5978   3.3334   3.3334   6.8886   6.8886  16.4070  16.4070

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8099   6.2549   6.2549   6.2549   8.8221   8.8221   8.8221   9.7232

          k = 0.1000 0.1000 0.1000     band energies (ev):

    -5.6783   5.1038   6.0496   6.0496   8.8476   9.1205   9.1205  10.6116

          k = 0.2000 0.2000 0.2000     band energies (ev):

    -5.2848   3.2219   5.6599   5.6599   8.5038   9.6359   9.6359  12.3332

          k = 0.3000 0.3000 0.3000     band energies (ev):

    -4.6592   1.4043   5.3188   5.3188   8.1385   9.8032   9.8032  13.8447

          k = 0.4000 0.4000 0.4000     band energies (ev):

    -3.8910  -0.1018   5.1024   5.1024   7.9003   9.6788   9.6788  13.9593

          k = 0.5000 0.5000 0.5000     band energies (ev):

    -3.4180  -0.8220   5.0289   5.0289   7.8139   9.5968   9.5968  13.8378

     Writing output data file silicon.save
 
     init_run     :      0.01s CPU      0.05s WALL (       1 calls)
     electrons    :      0.96s CPU      1.63s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.96s CPU      1.63s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      28 calls)
     ccgdiagg     :      0.44s CPU      0.55s WALL (      28 calls)
     wfcrot       :      0.03s CPU      0.05s WALL (      28 calls)

     Called by *cgdiagg:
     h_psi        :      0.36s CPU      0.47s WALL (    1988 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      28 calls)

     Called by h_psi:
     add_vuspsi   :      0.01s CPU      0.01s WALL (    1988 calls)

     General routines
     calbec       :      0.05s CPU      0.06s WALL (    3948 calls)
     fft          :      0.00s CPU      0.00s WALL (       3 calls)
     fftw         :      0.29s CPU      0.40s WALL (    4368 calls)
     davcio       :      0.00s CPU      0.01s WALL (      28 calls)
 
     Parallel routines
     fft_scatter  :      0.13s CPU      0.27s WALL (    4371 calls)
     EXX routines
 
     PWSCF        :     1.30s CPU         5.94s WALL

 
   This run was terminated on:  13:25:40   6Dec2011            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=

si.band.david.out

 


     Program PWSCF v.4.3.2      starts on  6Dec2011 at 13:24:35 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI & OpenMP), running on    16 processor cores
     Number of MPI processes:              16
     Threads/MPI process:                  1
     R & G space division:  proc/pool =   16

     EXPERIMENTAL VERSION WITH EXACT EXCHANGE

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     Reading input from stdin

     Atomic positions and unit cell read from directory:
     /brashear/nigra/silicon.save/
 

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          15      15      5                  168      168      36
     Max          16      16      6                  172      172      41
     Sum         253     253     91                 2733     2733     609
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  10.200000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     /brashear/nigra/silicon.save/Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    28
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
        k(    2) = (   0.0000000   0.0000000   0.1000000), wk =   0.0714286
        k(    3) = (   0.0000000   0.0000000   0.2000000), wk =   0.0714286
        k(    4) = (   0.0000000   0.0000000   0.3000000), wk =   0.0714286
        k(    5) = (   0.0000000   0.0000000   0.4000000), wk =   0.0714286
        k(    6) = (   0.0000000   0.0000000   0.5000000), wk =   0.0714286
        k(    7) = (   0.0000000   0.0000000   0.6000000), wk =   0.0714286
        k(    8) = (   0.0000000   0.0000000   0.7000000), wk =   0.0714286
        k(    9) = (   0.0000000   0.0000000   0.8000000), wk =   0.0714286
        k(   10) = (   0.0000000   0.0000000   0.9000000), wk =   0.0714286
        k(   11) = (   0.0000000   0.0000000   1.0000000), wk =   0.0714286
        k(   12) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
        k(   13) = (   0.0000000   0.1000000   0.1000000), wk =   0.0714286
        k(   14) = (   0.0000000   0.2000000   0.2000000), wk =   0.0714286
        k(   15) = (   0.0000000   0.3000000   0.3000000), wk =   0.0714286
        k(   16) = (   0.0000000   0.4000000   0.4000000), wk =   0.0714286
        k(   17) = (   0.0000000   0.5000000   0.5000000), wk =   0.0714286
        k(   18) = (   0.0000000   0.6000000   0.6000000), wk =   0.0714286
        k(   19) = (   0.0000000   0.7000000   0.7000000), wk =   0.0714286
        k(   20) = (   0.0000000   0.8000000   0.8000000), wk =   0.0714286
        k(   21) = (   0.0000000   0.9000000   0.9000000), wk =   0.0714286
        k(   22) = (   0.0000000   1.0000000   1.0000000), wk =   0.0714286
        k(   23) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
        k(   24) = (   0.1000000   0.1000000   0.1000000), wk =   0.0714286
        k(   25) = (   0.2000000   0.2000000   0.2000000), wk =   0.0714286
        k(   26) = (   0.3000000   0.3000000   0.3000000), wk =   0.0714286
        k(   27) = (   0.4000000   0.4000000   0.4000000), wk =   0.0714286
        k(   28) = (   0.5000000   0.5000000   0.5000000), wk =   0.0714286

     Dense  grid:     2733 G-vectors     FFT dimensions: (  20,  20,  20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.00 Mb     (     28,    8)
        NL pseudopotentials             0.00 Mb     (     28,    8)
        Each V/rho on FFT grid          0.01 Mb     (    800)
        Each G-vector array             0.00 Mb     (    172)
        G-vector shells                 0.00 Mb     (     59)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.01 Mb     (     28,   32)
        Each subspace H/S matrix        0.02 Mb     (  32,  32)
        Each  matrix      0.00 Mb     (      8,    8)

     The potential is recalculated from file :
     /brashear/nigra/silicon.save/charge-density.dat

     Starting wfc are    8 atomic wfcs

     total cpu time spent up to now is        3.3 secs

     per-process dynamical memory:  1818.4 Mb

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-08,  avg # of iterations = 10.5

     total cpu time spent up to now is        4.8 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8099   6.2549   6.2549   6.2549   8.8221   8.8221   8.8221   9.7232

          k = 0.0000 0.0000 0.1000     band energies (ev):

    -5.7668   5.9810   6.0722   6.0722   8.7104   9.0571   9.0571   9.9838

          k = 0.0000 0.0000 0.2000     band energies (ev):

    -5.6337   5.3339   5.6601   5.6601   8.4238   9.6301   9.6301  10.5192

          k = 0.0000 0.0000 0.3000     band energies (ev):

    -5.4133   4.5265   5.1859   5.1859   8.0516  10.3698  10.3698  10.7062

          k = 0.0000 0.0000 0.4000     band energies (ev):

    -5.1063   3.6529   4.7266   4.7266   7.6724  10.1364  11.1866  11.1866

          k = 0.0000 0.0000 0.5000     band energies (ev):

    -4.7129   2.7564   4.3161   4.3161   7.3316   9.3547  12.0595  12.0595

          k = 0.0000 0.0000 0.6000     band energies (ev):

    -4.2358   1.8517   3.9694   3.9694   7.0565   8.6170  12.9618  12.9618

          k = 0.0000 0.0000 0.7000     band energies (ev):

    -3.6801   0.9501   3.6936   3.6936   6.8654   7.9924  13.8856  13.8856

          k = 0.0000 0.0000 0.8000     band energies (ev):

    -3.0530   0.0683   3.4948   3.4948   6.7657   7.4943  14.8291  14.8291

          k = 0.0000 0.0000 0.9000     band energies (ev):

    -2.3563  -0.7867   3.3738   3.3738   6.7691   7.1285  15.7632  15.7632

          k = 0.0000 0.0000 1.0000     band energies (ev):

    -1.5978  -1.5978   3.3334   3.3334   6.8886   6.8886  16.4070  16.4070

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8099   6.2549   6.2549   6.2549   8.8221   8.8221   8.8221   9.7232

          k = 0.0000 0.1000 0.1000     band energies (ev):

    -5.7218   5.5180   5.8909   6.2146   8.9135   8.9856   9.0810  10.3168

          k = 0.0000 0.2000 0.2000     band energies (ev):

    -5.4577   4.2238   5.0583   6.0750   9.1873   9.2787   9.3685  11.4991

          k = 0.0000 0.3000 0.3000     band energies (ev):

    -5.0244   2.9330   4.0923   5.8016   9.3562   9.6416   9.8965  11.9166

          k = 0.0000 0.4000 0.4000     band energies (ev):

    -4.4382   1.7660   3.1712   5.3917   9.1678  10.2713  10.5715  11.9975

          k = 0.0000 0.5000 0.5000     band energies (ev):

    -3.7277   0.7540   2.3987   4.8964   8.6931  11.0753  11.3920  12.4083

          k = 0.0000 0.6000 0.6000     band energies (ev):

    -2.9584  -0.0844   1.8684   4.3957   8.1262  12.0466  12.3047  13.1205

          k = 0.0000 0.7000 0.7000     band energies (ev):

    -2.2636  -0.7459   1.7118   3.9544   7.6098  11.3920  13.1675  13.6967

          k = 0.0000 0.8000 0.8000     band energies (ev):

    -1.8118  -1.2183   2.0701   3.6165   7.2165   9.3814  14.4148  15.0152

          k = 0.0000 0.9000 0.9000     band energies (ev):

    -1.6351  -1.5030   2.8302   3.4052   6.9710   7.6840  15.6697  15.9429

          k = 0.0000 1.0000 1.0000     band energies (ev):

    -1.5978  -1.5978   3.3334   3.3334   6.8886   6.8886  16.4070  16.4070

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8099   6.2549   6.2549   6.2549   8.8221   8.8221   8.8221   9.7232

          k = 0.1000 0.1000 0.1000     band energies (ev):

    -5.6783   5.1038   6.0496   6.0496   8.8476   9.1205   9.1205  10.6116

          k = 0.2000 0.2000 0.2000     band energies (ev):

    -5.2848   3.2219   5.6599   5.6599   8.5038   9.6359   9.6359  12.3332

          k = 0.3000 0.3000 0.3000     band energies (ev):

    -4.6592   1.4043   5.3188   5.3188   8.1385   9.8032   9.8032  13.8447

          k = 0.4000 0.4000 0.4000     band energies (ev):

    -3.8910  -0.1018   5.1024   5.1024   7.9003   9.6788   9.6788  13.9593

          k = 0.5000 0.5000 0.5000     band energies (ev):

    -3.4180  -0.8220   5.0289   5.0289   7.8139   9.5968   9.5968  13.8378

     Writing output data file silicon.save
 
     init_run     :      0.01s CPU      0.06s WALL (       1 calls)
     electrons    :      0.83s CPU      1.48s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.83s CPU      1.47s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      28 calls)
     cegterg      :      0.37s CPU      0.46s WALL (      28 calls)

     Called by *egterg:
     h_psi        :      0.26s CPU      0.40s WALL (     351 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     295 calls)
     cdiaghg      :      0.08s CPU      0.09s WALL (     323 calls)

     Called by h_psi:
     add_vuspsi   :      0.00s CPU      0.00s WALL (     351 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     351 calls)
     fft          :      0.00s CPU      0.00s WALL (       3 calls)
     fftw         :      0.24s CPU      0.37s WALL (    4162 calls)
     davcio       :      0.00s CPU      0.02s WALL (      28 calls)
 
     Parallel routines
     fft_scatter  :      0.12s CPU      0.26s WALL (    4165 calls)
     EXX routines
 
     PWSCF        :     1.23s CPU         6.29s WALL

 
   This run was terminated on:  13:24:41   6Dec2011            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=