Program GW v.4.2.1 starts on 16Jun2011 at 22:14:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"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), running on 1 processors
WARNING: atomic wfc # 2 for atom type 1 has zero norm
Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 20 253 2733 20 253 2733 85 537
Finished reading variables
Coulomb Perturbations for ( 6, 6, 6,) uniform grid of q-points
( 16q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.166666667 0.166666667 -0.166666667
3 -0.333333333 0.333333333 -0.333333333
4 0.500000000 -0.500000000 0.500000000
5 0.000000000 0.333333333 0.000000000
6 -0.166666667 0.500000000 -0.166666667
7 0.666666667 -0.333333333 0.666666667
8 0.500000000 -0.166666667 0.500000000
9 0.333333333 0.000000000 0.333333333
10 0.000000000 0.666666667 0.000000000
11 0.833333333 -0.166666667 0.833333333
12 0.666666667 0.000000000 0.666666667
13 0.000000000 -1.000000000 0.000000000
14 0.666666667 -0.333333333 1.000000000
15 0.500000000 -0.166666667 0.833333333
16 -0.333333333 -1.000000000 0.000000000
refold: notfound = 9218 out of 73791
Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 20 253 2733 20 253 2733 85 537
bravais-lattice index = 2
lattice parameter (a_0) = 10.2600 a.u.
unit-cell volume = 270.0114 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
Exchange-correlation = SLA PW PBX PBC (1434)
EXX-fraction = 0.00
celldm(1)= 10.260000 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 a_0)
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/a_0)
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 Si.pbe-van_gipaw.upf
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08000 Si( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 )
number of k points= 16
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
G cutoff = 191.9851 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 355, 4)
NL pseudopotentials 0.09 Mb ( 355, 16)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 355, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 4)
The potential is recalculated from file :
./tmp/_gw0si.save/charge-density.dat
Starting wfc are 24 atomic wfcs
ngmsig = 51
nr1sig = 5
nr2sig = 5
nr3sig = 5
nrsig = 125
Calculation of q = 0.0100000 0.0000000 0.0000000
T T F
Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 20 253 2733 20 253 2733 85 537
bravais-lattice index = 2
lattice parameter (a_0) = 10.2600 a.u.
unit-cell volume = 270.0114 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
Exchange-correlation = SLA PW PBX PBC (1434)
EXX-fraction = 0.00
celldm(1)= 10.260000 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 a_0)
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/a_0)
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 Si.pbe-van_gipaw.upf
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08000 Si( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 )
number of k points= 96
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
k( 4) = ( -0.1566667 0.1666667 -0.1666667), wk = 0.0000000
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370
k( 6) = ( -0.3233333 0.3333333 -0.3333333), wk = 0.0000000
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 8) = ( 0.5100000 -0.5000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370
k( 10) = ( 0.0100000 0.3333333 0.0000000), wk = 0.0000000
k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0740741
k( 12) = ( -0.1566667 0.5000000 -0.1666667), wk = 0.0000000
k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0740741
k( 14) = ( 0.6766667 -0.3333333 0.6666667), wk = 0.0000000
k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0740741
k( 16) = ( 0.5100000 -0.1666667 0.5000000), wk = 0.0000000
k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
k( 18) = ( 0.3433333 0.0000000 0.3333333), wk = 0.0000000
k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0370370
k( 20) = ( 0.0100000 0.6666667 0.0000000), wk = 0.0000000
k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0740741
k( 22) = ( 0.8433333 -0.1666667 0.8333333), wk = 0.0000000
k( 23) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0370370
k( 24) = ( 0.6766667 0.0000000 0.6666667), wk = 0.0000000
k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0185185
k( 26) = ( 0.0100000 -1.0000000 0.0000000), wk = 0.0000000
k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0370370
k( 28) = ( 0.6766667 -0.3333333 1.0000000), wk = 0.0000000
k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0740741
k( 30) = ( 0.5100000 -0.1666667 0.8333333), wk = 0.0000000
k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0185185
k( 32) = ( -0.3233333 -1.0000000 0.0000000), wk = 0.0000000
k( 33) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0370370
k( 34) = ( 0.1766667 -0.1666667 0.1666667), wk = 0.0000000
k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370
k( 36) = ( 0.3433333 -0.3333333 0.3333333), wk = 0.0000000
k( 37) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593
k( 38) = ( 0.3433333 0.0000000 0.0000000), wk = 0.0000000
k( 39) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593
k( 40) = ( -0.3233333 0.0000000 0.0000000), wk = 0.0000000
k( 41) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0740741
k( 42) = ( 0.1766667 -0.5000000 0.1666667), wk = 0.0000000
k( 43) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.0370370
k( 44) = ( 0.5100000 -0.1666667 -0.1666667), wk = 0.0000000
k( 45) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0370370
k( 46) = ( -0.4900000 -0.1666667 0.1666667), wk = 0.0000000
k( 47) = ( -0.6666667 0.3333333 -0.6666667), wk = 0.0740741
k( 48) = ( -0.6566667 0.3333333 -0.6666667), wk = 0.0000000
k( 49) = ( -0.3333333 0.6666667 0.6666667), wk = 0.0370370
k( 50) = ( -0.3233333 0.6666667 0.6666667), wk = 0.0000000
k( 51) = ( 0.3333333 0.6666667 -0.6666667), wk = 0.0370370
k( 52) = ( 0.3433333 0.6666667 -0.6666667), wk = 0.0000000
k( 53) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0740741
k( 54) = ( -0.4900000 0.1666667 -0.5000000), wk = 0.0000000
k( 55) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0370370
k( 56) = ( -0.1566667 0.5000000 0.5000000), wk = 0.0000000
k( 57) = ( 0.1666667 0.5000000 -0.5000000), wk = 0.0370370
k( 58) = ( 0.1766667 0.5000000 -0.5000000), wk = 0.0000000
k( 59) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0370370
k( 60) = ( -0.3233333 0.0000000 -0.3333333), wk = 0.0000000
k( 61) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370
k( 62) = ( 0.0100000 0.3333333 0.3333333), wk = 0.0000000
k( 63) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593
k( 64) = ( 0.6766667 0.0000000 0.0000000), wk = 0.0000000
k( 65) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0092593
k( 66) = ( -0.6566667 0.0000000 0.0000000), wk = 0.0000000
k( 67) = ( -0.8333333 0.1666667 -0.8333333), wk = 0.0740741
k( 68) = ( -0.8233333 0.1666667 -0.8333333), wk = 0.0000000
k( 69) = ( -0.1666667 0.8333333 0.8333333), wk = 0.0370370
k( 70) = ( -0.1566667 0.8333333 0.8333333), wk = 0.0000000
k( 71) = ( 0.1666667 0.8333333 -0.8333333), wk = 0.0370370
k( 72) = ( 0.1766667 0.8333333 -0.8333333), wk = 0.0000000
k( 73) = ( -0.6666667 0.0000000 -0.6666667), wk = 0.0370370
k( 74) = ( -0.6566667 0.0000000 -0.6666667), wk = 0.0000000
k( 75) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0370370
k( 76) = ( 0.0100000 0.6666667 0.6666667), wk = 0.0000000
k( 77) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 78) = ( -0.9900000 0.0000000 0.0000000), wk = 0.0000000
k( 79) = ( 1.0000000 0.3333333 0.6666667), wk = 0.0740741
k( 80) = ( 1.0100000 0.3333333 0.6666667), wk = 0.0000000
k( 81) = ( -0.6666667 1.0000000 -0.3333333), wk = 0.0370370
k( 82) = ( -0.6566667 1.0000000 -0.3333333), wk = 0.0000000
k( 83) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0370370
k( 84) = ( -0.3233333 1.0000000 0.6666667), wk = 0.0000000
k( 85) = ( 0.3333333 1.0000000 -0.6666667), wk = 0.0370370
k( 86) = ( 0.3433333 1.0000000 -0.6666667), wk = 0.0000000
k( 87) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0740741
k( 88) = ( 0.8433333 0.1666667 0.5000000), wk = 0.0000000
k( 89) = ( -0.8333333 0.1666667 -0.5000000), wk = 0.0740741
k( 90) = ( -0.8233333 0.1666667 -0.5000000), wk = 0.0000000
k( 91) = ( 0.0000000 1.0000000 -0.3333333), wk = 0.0370370
k( 92) = ( 0.0100000 1.0000000 -0.3333333), wk = 0.0000000
k( 93) = ( 0.3333333 0.0000000 -1.0000000), wk = 0.0185185
k( 94) = ( 0.3433333 0.0000000 -1.0000000), wk = 0.0000000
k( 95) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0370370
k( 96) = ( -0.9900000 0.0000000 -0.3333333), wk = 0.0000000
G cutoff = 191.9851 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 355, 4)
NL pseudopotentials 0.09 Mb ( 355, 16)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 355, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 4)
The potential is recalculated from file :
./tmp/_gw0si.save/charge-density.dat
Starting wfc are 24 atomic wfcs
Calling PW electrons
total cpu time spent up to now is 0.30 secs
per-process dynamical memory: 24.0 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 13.0
total cpu time spent up to now is 2.65 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
-5.6407 6.2864 6.2864 6.2864
k = 0.0100 0.0000 0.0000 band energies (ev):
-5.6404 6.2819 6.2829 6.2829
k =-0.1667 0.1667-0.1667 band energies (ev):
-5.2805 3.9151 5.8316 5.8316
k =-0.1567 0.1667-0.1667 band energies (ev):
-5.2943 3.9779 5.8208 5.8659
k =-0.3333 0.3333-0.3333 band energies (ev):
-4.2658 0.9618 5.2769 5.2769
k =-0.3233 0.3333-0.3333 band energies (ev):
-4.2905 1.0141 5.2668 5.2998
k = 0.5000-0.5000 0.5000 band energies (ev):
-3.3080 -0.6781 5.0774 5.0774
k = 0.5100-0.5000 0.5000 band energies (ev):
-3.3083 -0.6770 5.0744 5.0773
k = 0.0000 0.3333 0.0000 band energies (ev):
-5.1580 4.2699 5.0861 5.0861
k = 0.0100 0.3333 0.0000 band energies (ev):
-5.1576 4.2655 5.0841 5.0898
k =-0.1667 0.5000-0.1667 band energies (ev):
-4.3439 1.8667 4.2932 4.5304
k =-0.1567 0.5000-0.1667 band energies (ev):
-4.3563 1.9150 4.2835 4.5262
k = 0.6667-0.3333 0.6667 band energies (ev):
-3.1510 -0.3081 3.5091 4.4987
k = 0.6767-0.3333 0.6667 band energies (ev):
-3.1596 -0.2789 3.4885 4.4813
k = 0.5000-0.1667 0.5000 band energies (ev):
-3.5370 0.2932 3.2361 4.9788
k = 0.5100-0.1667 0.5000 band energies (ev):
-3.5028 0.2549 3.2008 4.9553
k = 0.3333 0.0000 0.3333 band energies (ev):
-4.6933 2.5864 3.8679 5.7154
k = 0.3433 0.0000 0.3333 band energies (ev):
-4.6653 2.5272 3.8221 5.6944
k = 0.0000 0.6667 0.0000 band energies (ev):
-3.7405 1.3022 3.8564 3.8564
k = 0.0100 0.6667 0.0000 band energies (ev):
-3.7401 1.3015 3.8546 3.8564
k = 0.8333-0.1667 0.8333 band energies (ev):
-2.5771 -0.2522 2.6432 3.7188
k = 0.8433-0.1667 0.8333 band energies (ev):
-2.5835 -0.2444 2.6726 3.7065
k = 0.6667 0.0000 0.6667 band energies (ev):
-2.3784 -0.4601 1.8613 4.1624
k = 0.6767 0.0000 0.6667 band energies (ev):
-2.3455 -0.4911 1.8582 4.1402
k = 0.0000-1.0000 0.0000 band energies (ev):
-1.5028 -1.5028 3.4196 3.4196
k = 0.0100-1.0000 0.0000 band energies (ev):
-1.5027 -1.5027 3.4183 3.4183
k = 0.6667-0.3333 1.0000 band energies (ev):
-3.3548 0.6669 2.7077 3.9823
k = 0.6767-0.3333 1.0000 band energies (ev):
-3.3769 0.6995 2.7497 3.9707
k = 0.5000-0.1667 0.8333 band energies (ev):
-2.3681 -0.5356 2.2690 3.5137
k = 0.5100-0.1667 0.8333 band energies (ev):
-2.3684 -0.5352 2.2691 3.5143
k =-0.3333-1.0000 0.0000 band energies (ev):
-1.3811 -1.3811 2.6293 2.6293
k =-0.3233-1.0000 0.0000 band energies (ev):
-1.3859 -1.3859 2.6534 2.6534
k = 0.1667-0.1667 0.1667 band energies (ev):
-5.2805 3.9151 5.8316 5.8316
k = 0.1767-0.1667 0.1667 band energies (ev):
-5.2658 3.8519 5.7958 5.8376
k = 0.3333-0.3333 0.3333 band energies (ev):
-4.2658 0.9618 5.2769 5.2769
k = 0.3433-0.3333 0.3333 band energies (ev):
-4.2405 0.9101 5.2536 5.2813
k = 0.3333 0.0000 0.0000 band energies (ev):
-5.1580 4.2699 5.0861 5.0861
k = 0.3433 0.0000 0.0000 band energies (ev):
-5.1287 4.1834 5.0405 5.0405
k =-0.3333 0.0000 0.0000 band energies (ev):
-5.1580 4.2699 5.0861 5.0861
k =-0.3233 0.0000 0.0000 band energies (ev):
-5.1864 4.3560 5.1319 5.1319
k = 0.1667-0.5000 0.1667 band energies (ev):
-4.3439 1.8667 4.2932 4.5304
k = 0.1767-0.5000 0.1667 band energies (ev):
-4.3307 1.8177 4.2936 4.5426
k = 0.5000-0.1667-0.1667 band energies (ev):
-4.3439 1.8667 4.2932 4.5304
k = 0.5100-0.1667-0.1667 band energies (ev):
-4.3020 1.8072 4.2273 4.4958
k =-0.5000-0.1667 0.1667 band energies (ev):
-4.3439 1.8667 4.2932 4.5304
k =-0.4900-0.1667 0.1667 band energies (ev):
-4.3850 1.9261 4.3593 4.5656
k =-0.6667 0.3333-0.6667 band energies (ev):
-3.1510 -0.3081 3.5091 4.4987
k =-0.6567 0.3333-0.6667 band energies (ev):
-3.1425 -0.3361 3.5287 4.5150
k =-0.3333 0.6667 0.6667 band energies (ev):
-3.1510 -0.3081 3.5091 4.4987
k =-0.3233 0.6667 0.6667 band energies (ev):
-3.1136 -0.3289 3.4349 4.4798
k = 0.3333 0.6667-0.6667 band energies (ev):
-3.1510 -0.3081 3.5091 4.4987
k = 0.3433 0.6667-0.6667 band energies (ev):
-3.1885 -0.2862 3.5835 4.5181
k =-0.5000 0.1667-0.5000 band energies (ev):
-3.5370 0.2932 3.2361 4.9788
k =-0.4900 0.1667-0.5000 band energies (ev):
-3.5708 0.3324 3.2717 4.9996
k =-0.1667 0.5000 0.5000 band energies (ev):
-3.5370 0.2932 3.2361 4.9788
k =-0.1567 0.5000 0.5000 band energies (ev):
-3.5440 0.3394 3.1696 4.9755
k = 0.1667 0.5000-0.5000 band energies (ev):
-3.5370 0.2932 3.2361 4.9788
k = 0.1767 0.5000-0.5000 band energies (ev):
-3.5297 0.2470 3.3039 4.9823
k =-0.3333 0.0000-0.3333 band energies (ev):
-4.6933 2.5864 3.8679 5.7154
k =-0.3233 0.0000-0.3333 band energies (ev):
-4.7205 2.6456 3.9140 5.7329
k = 0.0000 0.3333 0.3333 band energies (ev):
-4.6933 2.5864 3.8679 5.7154
k = 0.0100 0.3333 0.3333 band energies (ev):
-4.6929 2.5823 3.8721 5.7149
k = 0.6667 0.0000 0.0000 band energies (ev):
-3.7405 1.3022 3.8564 3.8564
k = 0.6767 0.0000 0.0000 band energies (ev):
-3.6844 1.2134 3.8309 3.8309
k =-0.6667 0.0000 0.0000 band energies (ev):
-3.7405 1.3022 3.8564 3.8564
k =-0.6567 0.0000 0.0000 band energies (ev):
-3.7958 1.3911 3.8827 3.8827
k =-0.8333 0.1667-0.8333 band energies (ev):
-2.5771 -0.2522 2.6432 3.7188
k =-0.8233 0.1667-0.8333 band energies (ev):
-2.5705 -0.2606 2.6148 3.7288
k =-0.1667 0.8333 0.8333 band energies (ev):
-2.5771 -0.2522 2.6432 3.7188
k =-0.1567 0.8333 0.8333 band energies (ev):
-2.5143 -0.3209 2.6180 3.7065
k = 0.1667 0.8333-0.8333 band energies (ev):
-2.5771 -0.2522 2.6432 3.7188
k = 0.1767 0.8333-0.8333 band energies (ev):
-2.6396 -0.1837 2.6700 3.7318
k =-0.6667 0.0000-0.6667 band energies (ev):
-2.3784 -0.4601 1.8613 4.1624
k =-0.6567 0.0000-0.6667 band energies (ev):
-2.4113 -0.4288 1.8660 4.1820
k = 0.0000 0.6667 0.6667 band energies (ev):
-2.3784 -0.4601 1.8613 4.1624
k = 0.0100 0.6667 0.6667 band energies (ev):
-2.3792 -0.4604 1.8634 4.1627
k =-1.0000 0.0000 0.0000 band energies (ev):
-1.5028 -1.5028 3.4196 3.4196
k =-0.9900 0.0000 0.0000 band energies (ev):
-1.5799 -1.4252 3.4200 3.4200
k = 1.0000 0.3333 0.6667 band energies (ev):
-3.3548 0.6669 2.7077 3.9823
k = 1.0100 0.3333 0.6667 band energies (ev):
-3.3546 0.6651 2.7094 3.9829
k =-0.6667 1.0000-0.3333 band energies (ev):
-3.3548 0.6669 2.7077 3.9823
k =-0.6567 1.0000-0.3333 band energies (ev):
-3.3322 0.6340 2.6663 3.9942
k =-0.3333 1.0000 0.6667 band energies (ev):
-3.3548 0.6669 2.7077 3.9823
k =-0.3233 1.0000 0.6667 band energies (ev):
-3.3029 0.6090 2.6875 3.9230
k = 0.3333 1.0000-0.6667 band energies (ev):
-3.3548 0.6669 2.7077 3.9823
k = 0.3433 1.0000-0.6667 band energies (ev):
-3.4061 0.7247 2.7289 4.0422
k = 0.8333 0.1667 0.5000 band energies (ev):
-2.3681 -0.5356 2.2690 3.5137
k = 0.8433 0.1667 0.5000 band energies (ev):
-2.3416 -0.5451 2.2481 3.4777
k =-0.8333 0.1667-0.5000 band energies (ev):
-2.3681 -0.5356 2.2690 3.5137
k =-0.8233 0.1667-0.5000 band energies (ev):
-2.3957 -0.5252 2.2906 3.5516
k = 0.0000 1.0000-0.3333 band energies (ev):
-1.3811 -1.3811 2.6293 2.6293
k = 0.0100 1.0000-0.3333 band energies (ev):
-1.4076 -1.3548 2.5824 2.6772
k = 0.3333 0.0000-1.0000 band energies (ev):
-1.3811 -1.3811 2.6293 2.6293
k = 0.3433 0.0000-1.0000 band energies (ev):
-1.3764 -1.3764 2.6062 2.6062
k =-1.0000 0.0000-0.3333 band energies (ev):
-1.3811 -1.3811 2.6293 2.6293
k =-0.9900 0.0000-0.3333 band energies (ev):
-1.4448 -1.3174 2.6118 2.6481
Writing output data file si.save
GW : 11.43s CPU time, 11.49s WALL time
Frequency= 0.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
kpoint 20 ibnd 5 solve_linter: root not converged 0.308E+01
inveps_{GG}(q,w) = 0.06723 -0.00002
Frequency= 1.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
kpoint 36 ibnd 5 solve_linter: root not converged 0.254E-10
inveps_{GG}(q,w) = 0.07219 -0.00003
Frequency= 2.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
inveps_{GG}(q,w) = 0.08472 0.00000
Frequency= 3.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
inveps_{GG}(q,w) = 0.10440 0.00000
Frequency= 4.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
kpoint 39 ibnd 5 solve_linter: root not converged 0.635E-10
inveps_{GG}(q,w) = 0.12846 0.00003
Frequency= 5.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
kpoint 15 ibnd 5 solve_linter: root not converged 0.695E-10
inveps_{GG}(q,w) = 0.15614 -0.00030
Frequency= 10.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
inveps_{GG}(q,w) = 0.32254 0.00000
Frequency= 15.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
inveps_{GG}(q,w) = 0.48228 0.00000
Frequency= 20.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
inveps_{GG}(q,w) = 0.60960 0.00000
Frequency= 40.000
Screened Coulomb: q = 0.010 0.000 0.000 G = 0.000 0.000 0.000
inveps_{GG}(q,w) = 0.85143 0.00000
(-1.010471768151603E-002,-1.978123202975769E-007)
(-1.005094993114773E-002,-2.838899360878575E-007)
(-9.915174274072371E-003,-1.042771113191258E-009)
(-9.701991042947793E-003,1.606973006771962E-010)
(-9.441340246530360E-003,2.937095831767727E-007)
(-9.141473730035179E-003,-3.267147061160727E-006)
(-7.338878384264855E-003,-1.325595645609992E-012)
(-5.608411633034360E-003,1.360788328099100E-013)
(-4.229213013973774E-003,-8.846544411260829E-012)
(-1.609496149628434E-003,-1.032937703513705E-011)
0.00000
PADE INVEPS: 0.00000 -0.01009 0.00000
PADE INVEPS: 1.00000 -0.01012 -0.00006
PADE INVEPS: 2.00000 -0.01023 -0.00014
PADE INVEPS: 3.00000 -0.01042 -0.00023
PADE INVEPS: 4.00000 -0.01069 -0.00034
PADE INVEPS: 5.00000 -0.01105 -0.00046
PADE INVEPS: 6.00000 -0.01152 -0.00063
PADE INVEPS: 7.00000 -0.01213 -0.00084
PADE INVEPS: 8.00000 -0.01290 -0.00111
PADE INVEPS: 9.00000 -0.01389 -0.00150
PADE INVEPS: 10.00000 -0.01517 -0.00205
PADE INVEPS: 11.00000 -0.01685 -0.00288
PADE INVEPS: 12.00000 -0.01909 -0.00421
PADE INVEPS: 13.00000 -0.02213 -0.00651
PADE INVEPS: 14.00000 -0.02619 -0.01085
PADE INVEPS: 15.00000 -0.03074 -0.01986
PADE INVEPS: 16.00000 -0.02993 -0.03829
PADE INVEPS: 17.00000 -0.00557 -0.05611
PADE INVEPS: 18.00000 0.02118 -0.04138
PADE INVEPS: 19.00000 0.02409 -0.02269
PADE INVEPS: 20.00000 0.02034 -0.01305
PADE INVEPS: 21.00000 0.01660 -0.00826
PADE INVEPS: 22.00000 0.01369 -0.00566
PADE INVEPS: 23.00000 0.01149 -0.00412
PADE INVEPS: 24.00000 0.00982 -0.00314
PADE INVEPS: 25.00000 0.00850 -0.00247
PADE INVEPS: 26.00000 0.00746 -0.00200
PADE INVEPS: 27.00000 0.00661 -0.00166
PADE INVEPS: 28.00000 0.00591 -0.00140
PADE INVEPS: 29.00000 0.00533 -0.00120
PADE INVEPS: 30.00000 0.00483 -0.00104
PADE INVEPS: 31.00000 0.00441 -0.00091
PADE INVEPS: 32.00000 0.00404 -0.00081
PADE INVEPS: 33.00000 0.00373 -0.00072
PADE INVEPS: 34.00000 0.00345 -0.00065
PADE INVEPS: 35.00000 0.00320 -0.00059
PADE INVEPS: 36.00000 0.00298 -0.00054
PADE INVEPS: 37.00000 0.00278 -0.00049
PADE INVEPS: 38.00000 0.00260 -0.00045
PADE INVEPS: 39.00000 0.00245 -0.00042
PADE INVEPS: 40.00000 0.00230 -0.00039
PADE INVEPS: 41.00000 0.00217 -0.00036
PADE INVEPS: 42.00000 0.00205 -0.00034
PADE INVEPS: 43.00000 0.00194 -0.00032
PADE INVEPS: 44.00000 0.00184 -0.00030
PADE INVEPS: 45.00000 0.00175 -0.00028
PADE INVEPS: 46.00000 0.00166 -0.00026
PADE INVEPS: 47.00000 0.00158 -0.00025
PADE INVEPS: 48.00000 0.00151 -0.00024
PADE INVEPS: 49.00000 0.00144 -0.00023
PADE INVEPS: 50.00000 0.00138 -0.00021
PADE INVEPS: 51.00000 0.00132 -0.00020
PADE INVEPS: 52.00000 0.00127 -0.00020
PADE INVEPS: 53.00000 0.00121 -0.00019
PADE INVEPS: 54.00000 0.00116 -0.00018
PADE INVEPS: 55.00000 0.00112 -0.00017
PADE INVEPS: 56.00000 0.00108 -0.00017
PADE INVEPS: 57.00000 0.00104 -0.00016
PADE INVEPS: 58.00000 0.00100 -0.00015
PADE INVEPS: 59.00000 0.00096 -0.00015
PADE INVEPS: 60.00000 0.00093 -0.00014
PADE INVEPS: 61.00000 0.00090 -0.00014
PADE INVEPS: 62.00000 0.00087 -0.00013
PADE INVEPS: 63.00000 0.00084 -0.00013
PADE INVEPS: 64.00000 0.00081 -0.00012
PADE INVEPS: 65.00000 0.00078 -0.00012
PADE INVEPS: 66.00000 0.00076 -0.00012
PADE INVEPS: 67.00000 0.00074 -0.00011
PADE INVEPS: 68.00000 0.00071 -0.00011
PADE INVEPS: 69.00000 0.00069 -0.00011
PADE INVEPS: 70.00000 0.00067 -0.00010
PADE INVEPS: 71.00000 0.00065 -0.00010
PADE INVEPS: 72.00000 0.00063 -0.00010
PADE INVEPS: 73.00000 0.00062 -0.00010
PADE INVEPS: 74.00000 0.00060 -0.00009
PADE INVEPS: 75.00000 0.00058 -0.00009
PADE INVEPS: 76.00000 0.00057 -0.00009
PADE INVEPS: 77.00000 0.00055 -0.00009
PADE INVEPS: 78.00000 0.00054 -0.00009
PADE INVEPS: 79.00000 0.00052 -0.00008
PADE INVEPS: 80.00000 0.00051 -0.00008
PADE INVEPS: 81.00000 0.00050 -0.00008
PADE INVEPS: 82.00000 0.00048 -0.00008
PADE INVEPS: 83.00000 0.00047 -0.00008
PADE INVEPS: 84.00000 0.00046 -0.00007
PADE INVEPS: 85.00000 0.00045 -0.00007
PADE INVEPS: 86.00000 0.00044 -0.00007
PADE INVEPS: 87.00000 0.00043 -0.00007
PADE INVEPS: 88.00000 0.00042 -0.00007
PADE INVEPS: 89.00000 0.00041 -0.00007
PADE INVEPS: 90.00000 0.00040 -0.00007