Program PWSCF v.5.1.1 starts on 27Aug2015 at 7:29:41
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/quote
Parallel version (MPI), running on 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
Waiting for input...
Reading input from standard input
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
file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
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 22 13 4 469 203 37
Max 23 14 5 474 219 39
Sum 1057 625 199 22659 10177 1807
bravais-lattice index = 14
lattice parameter (alat) = 6.8549 a.u.
unit-cell volume = 227.7659 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 18.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 327.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.854901 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Sn read from file:
/home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Sn 14.00 118.71000 Sn( 1.00)
C 4.00 12.01070 C( 1.00)
6 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 0.00 0.00 0.00 0.00 0.00 0.00
G_5 0.00 0.00 0.00 0.00 1.00 -1.00
G_6 0.00 0.00 0.00 0.00 -1.00 1.00
the symmetry operations in each class:
E 1
2C3 2 3
3s_v 4 5 -6
3s_v 6 -4 -5
-E -1
-2C3 -2 -3
Cartesian axes
number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531
k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188
k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188
k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188
k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188
k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188
k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188
k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188
k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188
k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188
k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188
k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188
k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188
k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188
k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188
k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188
k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188
k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188
k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188
k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188
k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188
k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188
k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188
k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188
k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188
k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594
k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188
k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188
k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188
k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594
k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375
k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188
k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375
k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375
k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188
k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375
k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375
k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375
k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375
k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375
k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375
k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375
k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375
k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375
k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375
k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375
k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375
k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375
k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375
k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375
k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375
k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375
k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375
k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188
k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375
k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188
k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375
k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188
k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375
k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375
k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531
k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188
k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188
k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188
k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188
k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188
k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188
k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188
k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188
k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188
k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188
k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188
k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188
k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188
k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188
k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188
k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188
k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188
k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188
k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188
k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188
k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188
k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188
k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188
k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188
k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594
k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188
k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188
k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188
k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594
k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375
k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188
k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375
k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375
k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188
k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375
k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375
k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375
k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375
k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375
k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375
k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375
k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375
k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375
k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375
k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375
k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375
k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375
k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375
k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375
k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375
k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375
k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375
k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188
k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375
k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188
k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375
k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188
k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375
k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375
k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188
Dense grid: 22659 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 10177 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 58, 26)
NL pseudopotentials 0.02 Mb ( 29, 48)
Each V/rho on FFT grid 0.02 Mb ( 1600)
Each G-vector array 0.00 Mb ( 474)
G-vector shells 0.00 Mb ( 205)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 58, 104)
Each subspace H/S matrix 0.17 Mb ( 104, 104)
Each <psi_i|beta_j> matrix 0.04 Mb ( 48, 2, 26)
Arrays for rho mixing 0.20 Mb ( 1600, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 17.99886, renormalised to 18.00000
Starting wfc are 26 randomized atomic wfcs
total cpu time spent up to now is 37.7 secs
per-process dynamical memory: 26.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.3
total cpu time spent up to now is 43.5 secs
total energy = -175.15010133 Ry
Harris-Foulkes estimate = -175.35074115 Ry
estimated scf accuracy < 0.49483342 Ry
iteration # 2 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.75E-03, avg # of iterations = 2.0
total cpu time spent up to now is 46.8 secs
total energy = -175.22011128 Ry
Harris-Foulkes estimate = -175.22345484 Ry
estimated scf accuracy < 0.01793604 Ry
iteration # 3 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.96E-05, avg # of iterations = 2.4
total cpu time spent up to now is 49.9 secs
total energy = -175.22144268 Ry
Harris-Foulkes estimate = -175.22185199 Ry
estimated scf accuracy < 0.00506136 Ry
iteration # 4 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.81E-05, avg # of iterations = 1.1
total cpu time spent up to now is 52.3 secs
total energy = -175.22161313 Ry
Harris-Foulkes estimate = -175.22159264 Ry
estimated scf accuracy < 0.00015228 Ry
iteration # 5 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.46E-07, avg # of iterations = 2.9
total cpu time spent up to now is 56.1 secs
total energy = -175.22163317 Ry
Harris-Foulkes estimate = -175.22163785 Ry
estimated scf accuracy < 0.00001289 Ry
iteration # 6 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.16E-08, avg # of iterations = 1.1
total cpu time spent up to now is 58.5 secs
total energy = -175.22163537 Ry
Harris-Foulkes estimate = -175.22163399 Ry
estimated scf accuracy < 0.00000249 Ry
iteration # 7 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 61.3 secs
total energy = -175.22163563 Ry
Harris-Foulkes estimate = -175.22163566 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 8 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.29E-09, avg # of iterations = 2.0
total cpu time spent up to now is 64.2 secs
total energy = -175.22163566 Ry
Harris-Foulkes estimate = -175.22163568 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 9 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.38E-10, avg # of iterations = 2.0
total cpu time spent up to now is 67.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev):
-11.3055 -11.3055 -11.3055 -11.3055 -10.3285 -10.3285 -10.2509 -10.2509
-10.2509 -10.2509 -3.1081 -3.1081 10.2656 10.2656 10.3316 10.3316
10.3316 10.3316 10.8267 10.8267 15.5112 15.5112 16.3197 16.3197
16.3197 16.3197
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1531 ( 1279 PWs) bands (ev):
-11.3068 -11.3012 -11.3012 -11.3006 -10.3231 -10.3231 -10.2552 -10.2552
-10.2471 -10.2395 -2.8756 -2.8756 8.5530 8.5530 10.0688 10.0688
10.1271 10.1388 11.9145 11.9145 15.6063 15.6063 16.2581 16.2581
16.5837 16.5864
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.3062 ( 1293 PWs) bands (ev):
-11.3041 -11.2954 -11.2917 -11.2917 -10.3099 -10.3099 -10.2654 -10.2654
-10.2297 -10.2191 -2.1973 -2.1973 6.2398 6.2398 9.6218 9.6218
9.7141 9.7291 12.3537 12.3537 15.9607 15.9607 16.5393 16.5393
16.9201 16.9244
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.4593 ( 1275 PWs) bands (ev):
-11.2995 -11.2934 -11.2833 -11.2833 -10.2973 -10.2973 -10.2749 -10.2749
-10.2083 -10.2009 -1.1946 -1.1946 4.0904 4.0904 9.2513 9.2513
9.3706 9.3805 12.3000 12.3000 16.4667 16.4667 16.6889 16.6889
16.8646 16.8653
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000-0.6124 ( 1260 PWs) bands (ev):
-11.2953 -11.2953 -11.2802 -11.2802 -10.2933 -10.2933 -10.2774 -10.2774
-10.1962 -10.1962 -0.5161 -0.5161 3.0045 3.0045 9.1134 9.1134
9.2459 9.2459 12.2428 12.2428 16.4537 16.4537 16.7671 16.7671
16.8831 16.8831
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443-0.0510 ( 1279 PWs) bands (ev):
-11.3068 -11.3012 -11.3012 -11.3006 -10.3231 -10.3231 -10.2552 -10.2552
-10.2471 -10.2395 -2.8756 -2.8756 8.5530 8.5530 10.0688 10.0688
10.1271 10.1388 11.9145 11.9145 15.6063 15.6063 16.2581 16.2581
16.5837 16.5864
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443 0.1021 ( 1299 PWs) bands (ev):
-11.3064 -11.3064 -11.2965 -11.2965 -10.3223 -10.3223 -10.2508 -10.2508
-10.2453 -10.2453 -2.7982 -2.7982 8.6043 8.6043 9.6512 9.6512
9.7627 9.7627 12.3954 12.3954 14.9729 14.9729 16.5734 16.5734
16.9937 16.9937
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443 0.2552 ( 1292 PWs) bands (ev):
-11.3082 -11.3003 -11.2892 -11.2862 -10.3183 -10.3101 -10.2564 -10.2555
-10.2338 -10.2274 -2.2677 -2.2669 6.8825 6.9297 9.0991 9.1978
9.2752 9.3095 12.9955 13.0692 14.7711 14.7921 16.9082 16.9245
17.4080 17.4092
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443 0.4082 ( 1280 PWs) bands (ev):
-11.3061 -11.2951 -11.2833 -11.2743 -10.3121 -10.2960 -10.2654 -10.2606
-10.2135 -10.2095 -1.3568 -1.3518 4.7997 4.8195 8.5565 8.7048
8.8770 8.9005 13.1153 13.1885 15.3296 15.3767 16.8336 16.9461
17.4483 17.4710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443-0.6634 ( 1273 PWs) bands (ev):
-11.3019 -11.2951 -11.2812 -11.2663 -10.3067 -10.2895 -10.2715 -10.2613
-10.2006 -10.2005 -0.4469 -0.4318 3.2778 3.2823 8.1099 8.2241
8.8554 8.8688 13.1087 13.1672 15.4237 15.4985 17.1227 17.1873
17.5099 17.5710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443-0.5103 ( 1279 PWs) bands (ev):
-11.2988 -11.2983 -11.2832 -11.2669 -10.3067 -10.2866 -10.2704 -10.2672
-10.2048 -10.2014 -0.6938 -0.6813 3.6591 3.6593 7.9448 8.0475
9.1398 9.1542 13.1695 13.2209 15.5664 15.6550 16.9367 17.0053
17.3271 17.3931
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443-0.3572 ( 1287 PWs) bands (ev):
-11.3036 -11.2977 -11.2880 -11.2769 -10.3126 -10.2947 -10.2685 -10.2630
-10.2201 -10.2144 -1.6943 -1.6905 5.4723 5.5057 8.1646 8.2823
9.6178 9.6343 13.1827 13.2379 15.7165 15.7781 16.5338 16.6463
16.9262 16.9476
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443-0.2041 ( 1303 PWs) bands (ev):
-11.3068 -11.3001 -11.2942 -11.2915 -10.3196 -10.3120 -10.2607 -10.2562
-10.2380 -10.2304 -2.4938 -2.4932 7.3739 7.4455 8.9376 9.0801
10.0470 10.0629 12.6851 12.7468 15.4199 15.4792 16.4021 16.4494
16.8850 16.8971
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.1021 ( 1293 PWs) bands (ev):
-11.3041 -11.2954 -11.2917 -11.2917 -10.3099 -10.3099 -10.2654 -10.2654
-10.2297 -10.2191 -2.1973 -2.1973 6.2398 6.2398 9.6218 9.6218
9.7141 9.7291 12.3537 12.3537 15.9607 15.9607 16.5393 16.5393
16.9201 16.9244
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.0510 ( 1292 PWs) bands (ev):
-11.3082 -11.3003 -11.2892 -11.2862 -10.3183 -10.3101 -10.2564 -10.2555
-10.2338 -10.2274 -2.2677 -2.2669 6.8825 6.9297 9.0991 9.1978
9.2752 9.3095 12.9955 13.0692 14.7711 14.7921 16.9082 16.9245
17.4080 17.4092
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.2041 ( 1299 PWs) bands (ev):
-11.3074 -11.3074 -11.2783 -11.2783 -10.3151 -10.3151 -10.2456 -10.2456
-10.2265 -10.2265 -1.8925 -1.8925 6.5818 6.5818 8.5191 8.5191
8.6863 8.6863 13.0058 13.0058 13.9796 13.9796 18.0315 18.0315
18.4080 18.4080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.3572 ( 1282 PWs) bands (ev):
-11.3122 -11.3006 -11.2726 -11.2667 -10.3207 -10.3025 -10.2494 -10.2415
-10.2135 -10.2090 -1.1207 -1.1151 5.1820 5.2286 7.7161 7.8870
8.2236 8.2460 12.9198 12.9874 14.3230 14.3305 17.5721 17.6388
18.6780 18.6871
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.7144 ( 1281 PWs) bands (ev):
-11.3115 -11.2957 -11.2714 -11.2561 -10.3222 -10.2899 -10.2541 -10.2365
-10.2112 -10.1998 -0.1865 -0.1628 3.7864 3.8035 6.8010 6.9655
8.1920 8.2053 13.1568 13.1812 15.2041 15.2073 17.5265 17.6677
18.5128 18.5266
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.5613 ( 1277 PWs) bands (ev):
-11.3068 -11.2965 -11.2748 -11.2520 -10.3188 -10.2806 -10.2567 -10.2462
-10.2109 -10.2033 0.0028 0.0379 3.5530 3.5543 6.3045 6.4537
8.5276 8.5409 13.5629 13.5728 15.4926 15.4988 17.5967 17.7683
18.0701 18.0999
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.4082 ( 1278 PWs) bands (ev):
-11.3015 -11.3004 -11.2812 -11.2600 -10.3150 -10.2733 -10.2713 -10.2583
-10.2115 -10.2110 -0.8405 -0.8251 4.6011 4.6455 6.6250 6.7839
9.1015 9.1170 13.9772 13.9782 15.3991 15.4395 16.6794 16.8491
17.5044 17.5245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.2552 ( 1287 PWs) bands (ev):
-11.3036 -11.2977 -11.2880 -11.2769 -10.3126 -10.2947 -10.2685 -10.2630
-10.2201 -10.2144 -1.6943 -1.6905 5.4723 5.5057 8.1646 8.2823
9.6178 9.6343 13.1827 13.2379 15.7165 15.7781 16.5338 16.6463
16.9262 16.9476
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.1531 ( 1275 PWs) bands (ev):
-11.2995 -11.2934 -11.2833 -11.2833 -10.2973 -10.2973 -10.2749 -10.2749
-10.2083 -10.2009 -1.1946 -1.1946 4.0904 4.0904 9.2513 9.2513
9.3706 9.3805 12.3000 12.3000 16.4667 16.4667 16.6889 16.6889
16.8646 16.8653
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.0000 ( 1280 PWs) bands (ev):
-11.3061 -11.2951 -11.2833 -11.2743 -10.3121 -10.2960 -10.2654 -10.2606
-10.2135 -10.2095 -1.3568 -1.3518 4.7997 4.8195 8.5565 8.7048
8.8770 8.9005 13.1153 13.1885 15.3296 15.3767 16.8336 16.9461
17.4483 17.4710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330 0.1531 ( 1282 PWs) bands (ev):
-11.3122 -11.3006 -11.2726 -11.2667 -10.3207 -10.3025 -10.2494 -10.2415
-10.2135 -10.2090 -1.1207 -1.1151 5.1820 5.2286 7.7161 7.8870
8.2236 8.2460 12.9198 12.9874 14.3230 14.3305 17.5721 17.6388
18.6780 18.6871
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330 0.3062 ( 1274 PWs) bands (ev):
-11.3099 -11.3099 -11.2622 -11.2622 -10.3144 -10.3144 -10.2411 -10.2411
-10.1963 -10.1963 -0.5124 -0.5124 4.4834 4.4834 7.6526 7.6526
7.8419 7.8419 12.0107 12.0107 13.7774 13.7774 18.8159 18.8159
19.5426 19.5427
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.7655 ( 1282 PWs) bands (ev):
-11.3157 -11.3016 -11.2619 -11.2540 -10.3253 -10.2995 -10.2439 -10.2338
-10.1963 -10.1874 0.2575 0.2794 3.5632 3.5748 6.8294 6.9765
7.6453 7.6619 12.2148 12.2670 14.1508 14.1672 18.8107 18.8647
19.7615 19.8202
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.6124 ( 1288 PWs) bands (ev):
-11.3138 -11.2960 -11.2664 -11.2485 -10.3272 -10.2858 -10.2478 -10.2235
-10.2161 -10.1946 0.5335 0.5836 3.3557 3.3561 5.8984 6.0723
7.9350 7.9478 12.8501 12.8601 15.3297 15.3456 18.6388 18.7507
19.1010 19.1684
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.4593 ( 1277 PWs) bands (ev):
-11.3068 -11.2965 -11.2748 -11.2520 -10.3188 -10.2806 -10.2567 -10.2462
-10.2109 -10.2033 0.0028 0.0379 3.5530 3.5543 6.3045 6.4537
8.5276 8.5409 13.5629 13.5728 15.4926 15.4988 17.5967 17.7683
18.0701 18.0999
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.3062 ( 1279 PWs) bands (ev):
-11.2988 -11.2983 -11.2832 -11.2669 -10.3067 -10.2866 -10.2704 -10.2672
-10.2048 -10.2014 -0.6938 -0.6813 3.6591 3.6593 7.9448 8.0475
9.1398 9.1542 13.1695 13.2209 15.5664 15.6550 16.9367 17.0053
17.3271 17.3931
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774 0.2041 ( 1260 PWs) bands (ev):
-11.2953 -11.2953 -11.2802 -11.2802 -10.2933 -10.2933 -10.2774 -10.2774
-10.1962 -10.1962 -0.5161 -0.5161 3.0045 3.0045 9.1134 9.1134
9.2459 9.2459 12.2428 12.2428 16.4537 16.4537 16.7671 16.7671
16.8831 16.8831
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774 0.3572 ( 1273 PWs) bands (ev):
-11.3019 -11.2951 -11.2812 -11.2663 -10.3067 -10.2895 -10.2715 -10.2613
-10.2006 -10.2005 -0.4469 -0.4318 3.2778 3.2823 8.1099 8.2241
8.8554 8.8688 13.1087 13.1672 15.4237 15.4985 17.1227 17.1873
17.5099 17.5710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774 0.5103 ( 1281 PWs) bands (ev):
-11.3115 -11.2957 -11.2714 -11.2561 -10.3222 -10.2899 -10.2541 -10.2365
-10.2112 -10.1998 -0.1865 -0.1628 3.7864 3.8035 6.8010 6.9655
8.1920 8.2053 13.1568 13.1812 15.2041 15.2073 17.5265 17.6677
18.5128 18.5266
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774 0.6634 ( 1282 PWs) bands (ev):
-11.3157 -11.3016 -11.2619 -11.2540 -10.3253 -10.2995 -10.2439 -10.2338
-10.1963 -10.1874 0.2575 0.2794 3.5632 3.5748 6.8294 6.9765
7.6453 7.6619 12.2148 12.2671 14.1508 14.1672 18.8107 18.8647
19.7615 19.8202
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774-0.4082 ( 1298 PWs) bands (ev):
-11.3113 -11.3113 -11.2562 -11.2562 -10.3148 -10.3148 -10.2389 -10.2389
-10.1820 -10.1820 0.5640 0.5640 3.1426 3.1426 7.3388 7.3388
7.5337 7.5337 11.6166 11.6166 13.5602 13.5602 19.3501 19.3501
20.2813 20.2813
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165-0.1531 ( 1292 PWs) bands (ev):
-11.3082 -11.3003 -11.2892 -11.2862 -10.3183 -10.3101 -10.2564 -10.2555
-10.2338 -10.2274 -2.2677 -2.2669 6.8825 6.9297 9.0991 9.1978
9.2752 9.3095 12.9955 13.0692 14.7711 14.7921 16.9082 16.9245
17.4080 17.4092
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165-0.0000 ( 1303 PWs) bands (ev):
-11.3068 -11.3001 -11.2942 -11.2915 -10.3196 -10.3120 -10.2607 -10.2562
-10.2380 -10.2304 -2.4938 -2.4932 7.3739 7.4455 8.9376 9.0801
10.0470 10.0629 12.6851 12.7468 15.4199 15.4792 16.4021 16.4494
16.8850 16.8971
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165 0.3062 ( 1283 PWs) bands (ev):
-11.3096 -11.2970 -11.2831 -11.2730 -10.3191 -10.2977 -10.2574 -10.2527
-10.2204 -10.2183 -1.6138 -1.6095 5.7786 5.8438 7.7604 7.9244
8.9898 9.1203 13.6698 13.7812 14.5754 14.5866 16.6735 16.8025
17.9051 17.9625
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165-0.7655 ( 1276 PWs) bands (ev):
-11.3095 -11.2929 -11.2787 -11.2605 -10.3201 -10.2819 -10.2616 -10.2505
-10.2113 -10.2062 -0.6641 -0.6480 4.2583 4.2841 7.0476 7.2026
8.4915 8.6215 14.0142 14.0899 14.9433 14.9817 16.5537 16.7594
18.2463 18.3421
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165-0.6124 ( 1272 PWs) bands (ev):
-11.3088 -11.2919 -11.2766 -11.2553 -10.3203 -10.2751 -10.2654 -10.2473
-10.2070 -10.2030 -0.0407 -0.0093 3.3589 3.3649 6.8829 7.0371
8.2455 8.3780 14.0875 14.1427 14.8810 14.9357 17.0623 17.2641
18.3681 18.4944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.2041 ( 1280 PWs) bands (ev):
-11.3061 -11.2951 -11.2833 -11.2743 -10.3121 -10.2960 -10.2654 -10.2606
-10.2135 -10.2095 -1.3568 -1.3518 4.7997 4.8195 8.5565 8.7048
8.8770 8.9005 13.1153 13.1885 15.3296 15.3767 16.8336 16.9461
17.4483 17.4710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.0510 ( 1287 PWs) bands (ev):
-11.3036 -11.2977 -11.2880 -11.2769 -10.3126 -10.2947 -10.2685 -10.2630
-10.2201 -10.2144 -1.6943 -1.6905 5.4723 5.5057 8.1646 8.2823
9.6178 9.6343 13.1827 13.2379 15.7165 15.7781 16.5338 16.6463
16.9262 16.9476
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608 0.1021 ( 1283 PWs) bands (ev):
-11.3096 -11.2970 -11.2831 -11.2730 -10.3191 -10.2977 -10.2574 -10.2527
-10.2204 -10.2183 -1.6138 -1.6095 5.7786 5.8438 7.7604 7.9244
8.9898 9.1203 13.6698 13.7812 14.5754 14.5866 16.6735 16.8025
17.9051 17.9625
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608 0.2552 ( 1282 PWs) bands (ev):
-11.3122 -11.3006 -11.2726 -11.2667 -10.3207 -10.3025 -10.2494 -10.2415
-10.2135 -10.2090 -1.1207 -1.1151 5.1820 5.2286 7.7161 7.8870
8.2236 8.2460 12.9198 12.9874 14.3230 14.3305 17.5721 17.6388
18.6780 18.6871
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.8165 ( 1271 PWs) bands (ev):
-11.3153 -11.2960 -11.2681 -11.2573 -10.3274 -10.2910 -10.2481 -10.2347
-10.2103 -10.1976 -0.3134 -0.2956 4.2378 4.2738 6.9390 7.1307
7.6013 7.7710 13.1471 13.2408 14.5407 14.5456 17.3723 17.5485
19.4457 19.5466
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.6634 ( 1275 PWs) bands (ev):
-11.3158 -11.2903 -11.2677 -11.2505 -10.3323 -10.2745 -10.2503 -10.2277
-10.2165 -10.1992 0.4023 0.4481 3.4962 3.5042 6.1790 6.3630
7.4054 7.5360 13.7478 13.8110 15.3233 15.3337 17.1714 17.4193
19.1177 19.1912
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.5103 ( 1268 PWs) bands (ev):
-11.3132 -11.2896 -11.2724 -11.2505 -10.3291 -10.2640 -10.2591 -10.2398
-10.2130 -10.2054 0.1608 0.2012 3.7196 3.7362 6.0181 6.1925
7.8229 7.9483 14.3070 14.3540 15.2894 15.3304 16.6742 16.9015
19.0443 19.0693
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.3572 ( 1276 PWs) bands (ev):
-11.3095 -11.2929 -11.2787 -11.2605 -10.3201 -10.2819 -10.2616 -10.2505
-10.2113 -10.2062 -0.6641 -0.6480 4.2583 4.2841 7.0476 7.2026
8.4915 8.6215 14.0142 14.0899 14.9433 14.9817 16.5537 16.7594
18.2463 18.3421
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495 0.1531 ( 1273 PWs) bands (ev):
-11.3019 -11.2951 -11.2812 -11.2663 -10.3067 -10.2895 -10.2715 -10.2613
-10.2006 -10.2005 -0.4469 -0.4318 3.2778 3.2823 8.1099 8.2241
8.8554 8.8688 13.1087 13.1672 15.4237 15.4985 17.1227 17.1873
17.5099 17.5710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495 0.3062 ( 1279 PWs) bands (ev):
-11.2988 -11.2983 -11.2832 -11.2669 -10.3067 -10.2866 -10.2704 -10.2672
-10.2048 -10.2014 -0.6938 -0.6813 3.6591 3.6593 7.9448 8.0475
9.1398 9.1542 13.1695 13.2209 15.5664 15.6550 16.9367 17.0053
17.3271 17.3931
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495 0.4593 ( 1276 PWs) bands (ev):
-11.3095 -11.2929 -11.2787 -11.2605 -10.3201 -10.2819 -10.2616 -10.2505
-10.2113 -10.2062 -0.6641 -0.6480 4.2583 4.2841 7.0476 7.2026
8.4915 8.6215 14.0142 14.0899 14.9433 14.9817 16.5537 16.7594
18.2463 18.3421
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495 0.6124 ( 1271 PWs) bands (ev):
-11.3153 -11.2960 -11.2681 -11.2573 -10.3274 -10.2910 -10.2481 -10.2347
-10.2103 -10.1976 -0.3134 -0.2956 4.2378 4.2738 6.9390 7.1307
7.6013 7.7710 13.1471 13.2408 14.5407 14.5456 17.3723 17.5485
19.4457 19.5466
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495-0.4593 ( 1282 PWs) bands (ev):
-11.3157 -11.3016 -11.2619 -11.2540 -10.3253 -10.2995 -10.2439 -10.2338
-10.1963 -10.1874 0.2575 0.2794 3.5632 3.5748 6.8294 6.9765
7.6453 7.6619 12.2148 12.2670 14.1508 14.1672 18.8107 18.8647
19.7615 19.8202
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495-0.3062 ( 1282 PWs) bands (ev):
-11.3179 -11.2960 -11.2615 -11.2517 -10.3316 -10.2884 -10.2445 -10.2297
-10.2014 -10.1883 0.6256 0.6672 3.2494 3.2504 6.7249 6.9318
7.0126 7.0592 12.7889 12.8762 14.4769 14.4806 18.7332 18.9526
19.0388 19.0481
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495-0.1531 ( 1275 PWs) bands (ev):
-11.3158 -11.2903 -11.2677 -11.2505 -10.3323 -10.2745 -10.2503 -10.2277
-10.2165 -10.1992 0.4023 0.4481 3.4962 3.5042 6.1790 6.3630
7.4054 7.5360 13.7478 13.8110 15.3233 15.3337 17.1714 17.4193
19.1177 19.1912
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6495 0.0000 ( 1272 PWs) bands (ev):
-11.3088 -11.2919 -11.2766 -11.2553 -10.3203 -10.2751 -10.2654 -10.2473
-10.2070 -10.2030 -0.0407 -0.0093 3.3589 3.3649 6.8829 7.0371
8.2455 8.3780 14.0875 14.1427 14.8810 14.9357 17.0623 17.2641
18.3681 18.4944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7217 0.1021 ( 1281 PWs) bands (ev):
-11.3115 -11.2957 -11.2714 -11.2561 -10.3222 -10.2899 -10.2541 -10.2365
-10.2112 -10.1998 -0.1865 -0.1628 3.7864 3.8035 6.8010 6.9655
8.1920 8.2053 13.1568 13.1812 15.2041 15.2073 17.5265 17.6677
18.5128 18.5266
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7217 0.2552 ( 1276 PWs) bands (ev):
-11.3095 -11.2929 -11.2787 -11.2605 -10.3201 -10.2819 -10.2616 -10.2505
-10.2113 -10.2062 -0.6641 -0.6480 4.2583 4.2841 7.0476 7.2026
8.4915 8.6215 14.0142 14.0899 14.9433 14.9817 16.5537 16.7594
18.2463 18.3421
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7217 0.4082 ( 1278 PWs) bands (ev):
-11.3015 -11.3004 -11.2812 -11.2600 -10.3150 -10.2733 -10.2713 -10.2583
-10.2115 -10.2110 -0.8405 -0.8251 4.6011 4.6455 6.6250 6.7839
9.1015 9.1170 13.9772 13.9782 15.3991 15.4395 16.6794 16.8491
17.5044 17.5245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7217-0.3572 ( 1275 PWs) bands (ev):
-11.3158 -11.2903 -11.2677 -11.2505 -10.3323 -10.2745 -10.2503 -10.2277
-10.2165 -10.1992 0.4023 0.4481 3.4962 3.5042 6.1790 6.3630
7.4054 7.5360 13.7478 13.8110 15.3233 15.3337 17.1714 17.4193
19.1177 19.1912
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7217-0.2041 ( 1256 PWs) bands (ev):
-11.3182 -11.2858 -11.2649 -11.2500 -10.3389 -10.2582 -10.2521 -10.2270
-10.2166 -10.2038 0.7025 0.7656 3.3727 3.3739 6.2620 6.5288
6.5821 6.6470 14.5834 14.5886 15.5826 15.5879 16.6601 17.0167
18.4940 18.5325
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774 0.0510 ( 1277 PWs) bands (ev):
-11.3068 -11.2965 -11.2748 -11.2520 -10.3188 -10.2806 -10.2567 -10.2462
-10.2109 -10.2033 0.0028 0.0379 3.5530 3.5543 6.3045 6.4537
8.5276 8.5409 13.5629 13.5728 15.4926 15.4988 17.5967 17.7683
18.0701 18.0999
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774 0.2041 ( 1272 PWs) bands (ev):
-11.3088 -11.2919 -11.2766 -11.2553 -10.3203 -10.2751 -10.2654 -10.2473
-10.2070 -10.2030 -0.0407 -0.0093 3.3589 3.3649 6.8829 7.0371
8.2455 8.3780 14.0875 14.1427 14.8810 14.9357 17.0623 17.2641
18.3681 18.4944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774 0.5103 ( 1268 PWs) bands (ev):
-11.3132 -11.2896 -11.2724 -11.2505 -10.3291 -10.2640 -10.2591 -10.2398
-10.2130 -10.2054 0.1608 0.2012 3.7196 3.7362 6.0181 6.1925
7.8229 7.9483 14.3070 14.3540 15.2894 15.3304 16.6742 16.9015
19.0443 19.0693
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774-0.5613 ( 1275 PWs) bands (ev):
-11.3158 -11.2903 -11.2677 -11.2505 -10.3323 -10.2745 -10.2503 -10.2277
-10.2165 -10.1992 0.4023 0.4481 3.4962 3.5042 6.1790 6.3630
7.4054 7.5360 13.7478 13.8110 15.3233 15.3337 17.1714 17.4193
19.1177 19.1912
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774-0.4082 ( 1288 PWs) bands (ev):
-11.3138 -11.2960 -11.2664 -11.2485 -10.3272 -10.2858 -10.2478 -10.2235
-10.2161 -10.1946 0.5335 0.5836 3.3557 3.3561 5.8984 6.0723
7.9350 7.9478 12.8501 12.8601 15.3297 15.3456 18.6388 18.7507
19.1010 19.1684
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 10.5867 ev
! total energy = -175.22163568 Ry
Harris-Foulkes estimate = -175.22163567 Ry
estimated scf accuracy < 3.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -52.31753024 Ry
hartree contribution = 39.30194730 Ry
xc contribution = -52.67692633 Ry
ewald contribution = -109.52912640 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 9 iterations
Writing output data file SnC.save
init_run : 4.28s CPU 14.82s WALL ( 1 calls)
electrons : 27.86s CPU 29.94s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.90s CPU 1.93s WALL ( 1 calls)
potinit : 0.30s CPU 1.44s WALL ( 1 calls)
Called by electrons:
c_bands : 23.13s CPU 23.59s WALL ( 9 calls)
sum_band : 3.79s CPU 4.06s WALL ( 9 calls)
v_of_rho : 0.27s CPU 0.99s WALL ( 10 calls)
v_h : 0.03s CPU 0.07s WALL ( 10 calls)
v_xc : 0.24s CPU 0.57s WALL ( 10 calls)
newd : 0.57s CPU 0.90s WALL ( 10 calls)
mix_rho : 0.20s CPU 1.05s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.12s WALL ( 1235 calls)
cegterg : 22.23s CPU 22.18s WALL ( 585 calls)
Called by sum_band:
sum_band:bec : 0.22s CPU 0.36s WALL ( 585 calls)
addusdens : 0.19s CPU 0.20s WALL ( 9 calls)
Called by *egterg:
h_psi : 13.54s CPU 14.61s WALL ( 1871 calls)
s_psi : 0.78s CPU 0.95s WALL ( 1871 calls)
g_psi : 0.01s CPU 0.02s WALL ( 1221 calls)
cdiaghg : 4.14s CPU 4.11s WALL ( 1806 calls)
cegterg:over : 1.72s CPU 1.38s WALL ( 1221 calls)
cegterg:upda : 0.04s CPU 0.13s WALL ( 1221 calls)
cegterg:last : 0.01s CPU 0.07s WALL ( 585 calls)
Called by h_psi:
h_psi:vloc : 11.67s CPU 12.24s WALL ( 1871 calls)
h_psi:vnl : 1.86s CPU 2.36s WALL ( 1871 calls)
add_vuspsi : 0.23s CPU 0.66s WALL ( 1871 calls)
General routines
calbec : 2.16s CPU 2.04s WALL ( 2456 calls)
fft : 0.48s CPU 1.35s WALL ( 294 calls)
ffts : 0.04s CPU 0.09s WALL ( 76 calls)
fftw : 13.45s CPU 14.03s WALL ( 178740 calls)
interpolate : 0.11s CPU 0.17s WALL ( 76 calls)
Parallel routines
fft_scatter : 11.38s CPU 11.88s WALL ( 179110 calls)
PWSCF : 0m39.10s CPU 1m12.31s WALL
This run was terminated on: 7:30:53 27Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=