Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:49
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 45 45 13 1229 1229 189
Max 46 46 14 1235 1235 192
Sum 1651 1651 475 44375 44375 6855
bravais-lattice index = 14
lattice parameter (alat) = 7.6272 a.u.
unit-cell volume = 313.7534 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 12.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.627247 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 S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 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 Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 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
S 6.00 32.06500 S( 1.00)
Li 3.00 6.94100 Li( 1.00)
12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 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 = 6 180 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 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
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: 44375 G-vectors FFT dimensions: ( 50, 50, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 324, 20)
NL pseudopotentials 0.15 Mb ( 162, 62)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 1234)
G-vector shells 0.00 Mb ( 350)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.40 Mb ( 324, 80)
Each subspace H/S matrix 0.01 Mb ( 20, 20)
Each <psi_i|beta_j> matrix 0.04 Mb ( 62, 2, 20)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Initial potential from superposition of free atoms
starting charge 11.99075, renormalised to 12.00000
Starting wfc are 28 randomized atomic wfcs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 26.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.01E-04, avg # of iterations = 1.3
total cpu time spent up to now is 8.6 secs
total energy = -50.92530590 Ry
Harris-Foulkes estimate = -50.96939489 Ry
estimated scf accuracy < 0.08050682 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.71E-04, avg # of iterations = 2.0
total cpu time spent up to now is 11.5 secs
total energy = -50.94493183 Ry
Harris-Foulkes estimate = -50.95640823 Ry
estimated scf accuracy < 0.02245297 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-04, avg # of iterations = 2.5
total cpu time spent up to now is 14.4 secs
total energy = -50.94979859 Ry
Harris-Foulkes estimate = -50.94957646 Ry
estimated scf accuracy < 0.00057248 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.77E-06, avg # of iterations = 4.0
total cpu time spent up to now is 18.2 secs
total energy = -50.94985545 Ry
Harris-Foulkes estimate = -50.94985755 Ry
estimated scf accuracy < 0.00001006 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.39E-08, avg # of iterations = 2.3
total cpu time spent up to now is 21.2 secs
total energy = -50.94985938 Ry
Harris-Foulkes estimate = -50.94985986 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev):
-41.9467 -41.9467 -41.9049 -41.9049 -8.7940 -8.7940 2.1552 2.1552
2.2391 2.2391 2.2391 2.2391 6.4471 6.4471 8.4271 8.4271
8.4271 8.4271 8.4271 8.4271
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1531 ( 5579 PWs) bands (ev):
-41.9450 -41.9450 -41.9064 -41.9064 -8.7381 -8.7381 1.6160 1.6160
2.0994 2.0994 2.1516 2.1516 6.8796 6.8796 8.6599 8.6599
8.6610 8.6610 8.7706 8.7706
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3062 ( 5543 PWs) bands (ev):
-41.9402 -41.9402 -41.9106 -41.9106 -8.5945 -8.5945 0.5345 0.5345
1.9099 1.9099 1.9620 1.9620 7.5506 7.5506 8.9829 8.9829
8.9844 8.9844 9.6007 9.6007
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4593 ( 5540 PWs) bands (ev):
-41.9331 -41.9331 -41.9171 -41.9171 -8.4368 -8.4368 -0.3253 -0.3253
1.7456 1.7456 1.7964 1.7964 8.0670 8.0670 8.8866 8.8866
8.8868 8.8868 10.3308 10.3308
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.6124 ( 5564 PWs) bands (ev):
-41.9251 -41.9251 -41.9250 -41.9250 -8.3666 -8.3666 -0.6463 -0.6463
1.6831 1.6831 1.7335 1.7335 8.2766 8.2766 8.7721 8.7721
8.7724 8.7724 10.6008 10.6008
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.0510 ( 5579 PWs) bands (ev):
-41.9450 -41.9450 -41.9064 -41.9064 -8.7381 -8.7381 1.6160 1.6160
2.0994 2.0994 2.1516 2.1516 6.8796 6.8796 8.6599 8.6599
8.6610 8.6610 8.7706 8.7706
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.1021 ( 5557 PWs) bands (ev):
-41.9445 -41.9445 -41.9068 -41.9068 -8.7197 -8.7197 1.7168 1.7168
1.9250 1.9250 1.9710 1.9710 6.9940 6.9940 8.5430 8.5430
8.9184 8.9184 8.9230 8.9230
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.2552 ( 5543 PWs) bands (ev):
-41.9409 -41.9409 -41.9099 -41.9099 -8.6058 -8.6058 0.8698 0.8698
1.7023 1.7023 1.8430 1.8430 7.4396 7.4396 8.8961 8.8961
9.3455 9.3455 9.3843 9.3843
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.4082 ( 5540 PWs) bands (ev):
-41.9350 -41.9350 -41.9153 -41.9153 -8.4515 -8.4515 -0.0267 -0.0267
1.5452 1.5452 1.6482 1.6482 7.8510 7.8510 9.0730 9.0730
9.4469 9.4469 9.9001 9.9001
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.6634 ( 5533 PWs) bands (ev):
-41.9276 -41.9276 -41.9223 -41.9223 -8.3491 -8.3491 -0.5110 -0.5110
1.4356 1.4356 1.5520 1.5520 8.1416 8.1416 8.9241 8.9241
9.2552 9.2552 10.8145 10.8145
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.5103 ( 5529 PWs) bands (ev):
-41.9299 -41.9299 -41.9201 -41.9201 -8.3722 -8.3722 -0.4127 -0.4127
1.3451 1.3451 1.6921 1.6921 8.4474 8.4474 8.6522 8.6522
9.2276 9.2276 10.7678 10.7678
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.3572 ( 5535 PWs) bands (ev):
-41.9370 -41.9370 -41.9135 -41.9135 -8.5032 -8.5032 0.2197 0.2197
1.4208 1.4208 1.9195 1.9195 8.0641 8.0641 8.8952 8.8952
9.3420 9.3420 9.9253 9.9253
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.2041 ( 5561 PWs) bands (ev):
-41.9423 -41.9423 -41.9087 -41.9087 -8.6529 -8.6529 1.0769 1.0769
1.7101 1.7101 2.1107 2.1107 7.3851 7.3851 8.9568 8.9568
9.0414 9.0414 9.1091 9.1091
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.1021 ( 5543 PWs) bands (ev):
-41.9402 -41.9402 -41.9106 -41.9106 -8.5945 -8.5945 0.5345 0.5345
1.9099 1.9099 1.9620 1.9620 7.5506 7.5506 8.9829 8.9829
8.9844 8.9844 9.6007 9.6007
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.0510 ( 5543 PWs) bands (ev):
-41.9409 -41.9409 -41.9099 -41.9099 -8.6058 -8.6058 0.8698 0.8698
1.7023 1.7023 1.8430 1.8430 7.4396 7.4396 8.8961 8.8961
9.3455 9.3455 9.3843 9.3843
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.2041 ( 5537 PWs) bands (ev):
-41.9392 -41.9392 -41.9113 -41.9113 -8.5318 -8.5318 0.8865 0.8865
1.3865 1.3865 1.4311 1.4311 7.0065 7.0065 8.8302 8.8302
10.1426 10.1426 10.1552 10.1552
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.3572 ( 5533 PWs) bands (ev):
-41.9352 -41.9352 -41.9149 -41.9149 -8.4086 -8.4086 0.3049 0.3049
1.1863 1.1863 1.2315 1.2315 6.8470 6.8470 9.2466 9.2466
10.3742 10.3742 10.6097 10.6097
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.7144 ( 5534 PWs) bands (ev):
-41.9298 -41.9298 -41.9200 -41.9200 -8.3059 -8.3059 -0.1564 -0.1564
0.9118 0.9118 1.2074 1.2074 7.1469 7.1469 10.0393 10.0393
10.4305 10.4305 10.5229 10.5229
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.5613 ( 5538 PWs) bands (ev):
-41.9259 -41.9259 -41.9238 -41.9238 -8.2923 -8.2923 -0.2391 -0.2391
0.7079 0.7079 1.3839 1.3839 7.6740 7.6740 9.7608 9.7608
10.3883 10.3883 11.4277 11.4278
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.4082 ( 5556 PWs) bands (ev):
-41.9319 -41.9319 -41.9181 -41.9181 -8.3777 -8.3777 -0.0345 -0.0345
0.8484 0.8484 1.6735 1.6735 8.3035 8.3035 8.9803 8.9803
10.5083 10.5083 10.6681 10.6681
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.2552 ( 5535 PWs) bands (ev):
-41.9370 -41.9370 -41.9135 -41.9135 -8.5032 -8.5032 0.2197 0.2197
1.4208 1.4208 1.9195 1.9195 8.0641 8.0641 8.8952 8.8952
9.3420 9.3420 9.9253 9.9253
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.1531 ( 5540 PWs) bands (ev):
-41.9331 -41.9331 -41.9171 -41.9171 -8.4368 -8.4368 -0.3253 -0.3253
1.7456 1.7456 1.7964 1.7964 8.0670 8.0670 8.8866 8.8866
8.8868 8.8868 10.3308 10.3308
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.0000 ( 5540 PWs) bands (ev):
-41.9350 -41.9350 -41.9153 -41.9153 -8.4515 -8.4515 -0.0267 -0.0267
1.5452 1.5452 1.6482 1.6482 7.8510 7.8510 9.0730 9.0730
9.4469 9.4469 9.9001 9.9001
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.1531 ( 5533 PWs) bands (ev):
-41.9352 -41.9352 -41.9149 -41.9149 -8.4086 -8.4086 0.3049 0.3049
1.1863 1.1863 1.2315 1.2315 6.8470 6.8470 9.2466 9.2466
10.3742 10.3742 10.6097 10.6097
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.3062 ( 5530 PWs) bands (ev):
-41.9339 -41.9339 -41.9159 -41.9159 -8.3302 -8.3302 0.2732 0.2732
0.9466 0.9466 0.9882 0.9882 6.0383 6.0383 9.1283 9.1283
11.7772 11.7772 11.7975 11.7975
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.7655 ( 5541 PWs) bands (ev):
-41.9312 -41.9312 -41.9184 -41.9184 -8.2611 -8.2611 0.1087 0.1087
0.6688 0.6688 0.9158 0.9158 6.0914 6.0914 9.4752 9.4752
12.0595 12.0595 12.1730 12.1730
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.6124 ( 5536 PWs) bands (ev):
-41.9276 -41.9276 -41.9219 -41.9219 -8.2450 -8.2450 0.1551 0.1551
0.2561 0.2561 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047
11.6478 11.6478 11.7460 11.7460
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.4593 ( 5538 PWs) bands (ev):
-41.9259 -41.9259 -41.9238 -41.9238 -8.2923 -8.2923 -0.2391 -0.2391
0.7079 0.7079 1.3839 1.3839 7.6740 7.6740 9.7608 9.7608
10.3884 10.3884 11.4279 11.4280
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.3062 ( 5529 PWs) bands (ev):
-41.9299 -41.9299 -41.9201 -41.9201 -8.3722 -8.3722 -0.4127 -0.4127
1.3451 1.3451 1.6921 1.6921 8.4474 8.4474 8.6522 8.6522
9.2276 9.2276 10.7678 10.7678
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.2041 ( 5564 PWs) bands (ev):
-41.9251 -41.9251 -41.9250 -41.9250 -8.3666 -8.3666 -0.6463 -0.6463
1.6831 1.6831 1.7334 1.7334 8.2766 8.2766 8.7721 8.7721
8.7724 8.7724 10.6008 10.6008
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.3572 ( 5533 PWs) bands (ev):
-41.9276 -41.9276 -41.9223 -41.9223 -8.3491 -8.3491 -0.5110 -0.5110
1.4356 1.4356 1.5520 1.5520 8.1416 8.1416 8.9241 8.9241
9.2552 9.2552 10.8145 10.8145
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.5103 ( 5534 PWs) bands (ev):
-41.9298 -41.9298 -41.9200 -41.9200 -8.3059 -8.3059 -0.1564 -0.1564
0.9118 0.9118 1.2074 1.2074 7.1469 7.1469 10.0393 10.0393
10.4305 10.4305 10.5229 10.5229
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.6634 ( 5541 PWs) bands (ev):
-41.9312 -41.9312 -41.9184 -41.9184 -8.2611 -8.2611 0.1087 0.1087
0.6688 0.6688 0.9158 0.9158 6.0914 6.0914 9.4752 9.4752
12.0595 12.0595 12.1730 12.1730
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774-0.4082 ( 5514 PWs) bands (ev):
-41.9316 -41.9316 -41.9178 -41.9178 -8.2421 -8.2421 0.0550 0.0550
0.7838 0.7838 0.8243 0.8243 5.6042 5.6042 9.2551 9.2551
13.2487 13.2487 13.2848 13.2848
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.1531 ( 5543 PWs) bands (ev):
-41.9409 -41.9409 -41.9099 -41.9099 -8.6058 -8.6058 0.8698 0.8698
1.7023 1.7023 1.8430 1.8430 7.4396 7.4396 8.8961 8.8961
9.3455 9.3455 9.3843 9.3843
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.0000 ( 5561 PWs) bands (ev):
-41.9423 -41.9423 -41.9087 -41.9087 -8.6529 -8.6529 1.0769 1.0769
1.7101 1.7101 2.1107 2.1107 7.3851 7.3851 8.9568 8.9568
9.0414 9.0414 9.1091 9.1091
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165 0.3062 ( 5535 PWs) bands (ev):
-41.9371 -41.9371 -41.9133 -41.9133 -8.4862 -8.4862 0.4108 0.4108
1.2283 1.2283 1.6981 1.6981 7.6383 7.6383 9.2087 9.2087
9.3082 9.3082 10.2813 10.2813
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.7655 ( 5545 PWs) bands (ev):
-41.9314 -41.9314 -41.9185 -41.9185 -8.3570 -8.3570 -0.1192 -0.1192
0.9963 0.9963 1.4615 1.4615 7.9302 7.9302 8.9577 8.9577
10.1796 10.1796 10.5946 10.5946
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.6124 ( 5530 PWs) bands (ev):
-41.9249 -41.9249 -41.9248 -41.9248 -8.3002 -8.3002 -0.3491 -0.3491
0.9747 0.9747 1.3169 1.3169 8.0631 8.0631 8.8267 8.8267
10.5290 10.5290 11.1610 11.1610
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.2041 ( 5540 PWs) bands (ev):
-41.9350 -41.9350 -41.9153 -41.9153 -8.4515 -8.4515 -0.0267 -0.0267
1.5452 1.5452 1.6482 1.6482 7.8510 7.8510 9.0730 9.0730
9.4469 9.4469 9.9001 9.9001
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.0510 ( 5535 PWs) bands (ev):
-41.9370 -41.9370 -41.9135 -41.9135 -8.5032 -8.5032 0.2197 0.2197
1.4208 1.4208 1.9195 1.9195 8.0641 8.0641 8.8952 8.8952
9.3420 9.3420 9.9253 9.9253
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.1021 ( 5535 PWs) bands (ev):
-41.9371 -41.9371 -41.9133 -41.9133 -8.4862 -8.4862 0.4108 0.4108
1.2283 1.2283 1.6981 1.6981 7.6383 7.6383 9.2087 9.2087
9.3082 9.3082 10.2813 10.2813
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.2552 ( 5533 PWs) bands (ev):
-41.9352 -41.9352 -41.9149 -41.9149 -8.4086 -8.4086 0.3049 0.3049
1.1863 1.1863 1.2315 1.2315 6.8470 6.8470 9.2466 9.2466
10.3742 10.3742 10.6097 10.6097
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.8165 ( 5543 PWs) bands (ev):
-41.9318 -41.9318 -41.9179 -41.9179 -8.3114 -8.3114 0.1165 0.1165
0.8246 0.8246 1.0326 1.0326 6.7708 6.7708 9.6117 9.6117
10.3048 10.3048 11.9457 11.9457
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.6634 ( 5539 PWs) bands (ev):
-41.9274 -41.9274 -41.9221 -41.9221 -8.2532 -8.2532 0.0239 0.0239
0.5472 0.5472 0.9211 0.9211 7.2746 7.2746 9.8272 9.8272
10.5363 10.5363 12.1904 12.1904
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.5103 ( 5540 PWs) bands (ev):
-41.9268 -41.9268 -41.9228 -41.9228 -8.2730 -8.2730 -0.0357 -0.0357
0.5210 0.5210 1.1445 1.1445 7.8519 7.8519 9.1880 9.1880
10.9137 10.9137 11.7529 11.7529
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.3572 ( 5545 PWs) bands (ev):
-41.9314 -41.9314 -41.9185 -41.9185 -8.3570 -8.3570 -0.1192 -0.1192
0.9963 0.9963 1.4615 1.4615 7.9302 7.9302 8.9577 8.9577
10.1796 10.1796 10.5946 10.5946
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.1531 ( 5533 PWs) bands (ev):
-41.9276 -41.9276 -41.9223 -41.9223 -8.3491 -8.3491 -0.5110 -0.5110
1.4356 1.4356 1.5520 1.5520 8.1416 8.1416 8.9241 8.9241
9.2552 9.2552 10.8145 10.8145
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.3062 ( 5529 PWs) bands (ev):
-41.9299 -41.9299 -41.9201 -41.9201 -8.3722 -8.3722 -0.4127 -0.4127
1.3451 1.3451 1.6921 1.6921 8.4474 8.4474 8.6522 8.6522
9.2276 9.2276 10.7678 10.7678
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.4593 ( 5545 PWs) bands (ev):
-41.9314 -41.9314 -41.9185 -41.9185 -8.3570 -8.3570 -0.1192 -0.1192
0.9963 0.9963 1.4615 1.4615 7.9302 7.9302 8.9577 8.9577
10.1796 10.1796 10.5946 10.5946
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.6124 ( 5543 PWs) bands (ev):
-41.9318 -41.9318 -41.9179 -41.9179 -8.3114 -8.3114 0.1165 0.1165
0.8246 0.8246 1.0326 1.0326 6.7708 6.7708 9.6117 9.6117
10.3048 10.3048 11.9457 11.9457
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495-0.4593 ( 5541 PWs) bands (ev):
-41.9312 -41.9312 -41.9184 -41.9184 -8.2611 -8.2611 0.1087 0.1087
0.6688 0.6688 0.9158 0.9158 6.0914 6.0914 9.4752 9.4752
12.0595 12.0595 12.1730 12.1730
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495-0.3062 ( 5532 PWs) bands (ev):
-41.9296 -41.9296 -41.9198 -41.9198 -8.2366 -8.2366 0.1491 0.1491
0.6203 0.6203 0.6829 0.6829 6.3752 6.3752 9.7392 9.7392
11.3752 11.3752 12.8209 12.8209
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495-0.1531 ( 5539 PWs) bands (ev):
-41.9274 -41.9274 -41.9221 -41.9221 -8.2532 -8.2532 0.0239 0.0239
0.5472 0.5472 0.9211 0.9211 7.2746 7.2746 9.8272 9.8272
10.5363 10.5363 12.1904 12.1904
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.0000 ( 5530 PWs) bands (ev):
-41.9249 -41.9249 -41.9248 -41.9248 -8.3002 -8.3002 -0.3491 -0.3491
0.9747 0.9747 1.3169 1.3169 8.0631 8.0631 8.8267 8.8267
10.5290 10.5290 11.1610 11.1610
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217 0.1021 ( 5534 PWs) bands (ev):
-41.9298 -41.9298 -41.9200 -41.9200 -8.3059 -8.3059 -0.1564 -0.1564
0.9118 0.9118 1.2074 1.2074 7.1469 7.1469 10.0393 10.0393
10.4305 10.4305 10.5229 10.5229
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217 0.2552 ( 5545 PWs) bands (ev):
-41.9314 -41.9314 -41.9185 -41.9185 -8.3570 -8.3570 -0.1192 -0.1192
0.9963 0.9963 1.4615 1.4615 7.9302 7.9302 8.9577 8.9577
10.1796 10.1796 10.5946 10.5946
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217 0.4082 ( 5556 PWs) bands (ev):
-41.9319 -41.9319 -41.9181 -41.9181 -8.3777 -8.3777 -0.0345 -0.0345
0.8484 0.8484 1.6735 1.6735 8.3035 8.3035 8.9803 8.9803
10.5083 10.5083 10.6679 10.6682
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217-0.3572 ( 5539 PWs) bands (ev):
-41.9274 -41.9274 -41.9221 -41.9221 -8.2532 -8.2532 0.0239 0.0239
0.5472 0.5472 0.9211 0.9211 7.2746 7.2746 9.8272 9.8272
10.5363 10.5363 12.1904 12.1904
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217-0.2041 ( 5540 PWs) bands (ev):
-41.9247 -41.9247 -41.9247 -41.9247 -8.2310 -8.2310 0.3708 0.3708
0.4162 0.4162 0.4766 0.4766 7.6781 7.6781 9.4787 9.4787
11.0442 11.0442 11.0509 11.0509
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774 0.0510 ( 5538 PWs) bands (ev):
-41.9259 -41.9259 -41.9238 -41.9238 -8.2923 -8.2923 -0.2391 -0.2391
0.7079 0.7079 1.3839 1.3839 7.6740 7.6740 9.7608 9.7608
10.3883 10.3884 11.4277 11.4277
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774 0.2041 ( 5530 PWs) bands (ev):
-41.9249 -41.9249 -41.9248 -41.9248 -8.3002 -8.3002 -0.3491 -0.3491
0.9747 0.9747 1.3169 1.3169 8.0631 8.0631 8.8267 8.8267
10.5290 10.5290 11.1610 11.1610
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774 0.5103 ( 5540 PWs) bands (ev):
-41.9268 -41.9268 -41.9228 -41.9228 -8.2730 -8.2730 -0.0357 -0.0357
0.5210 0.5210 1.1445 1.1445 7.8519 7.8519 9.1880 9.1880
10.9137 10.9137 11.7529 11.7529
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774-0.5613 ( 5539 PWs) bands (ev):
-41.9274 -41.9274 -41.9221 -41.9221 -8.2532 -8.2532 0.0239 0.0239
0.5472 0.5472 0.9211 0.9211 7.2746 7.2746 9.8272 9.8272
10.5363 10.5363 12.1904 12.1904
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774-0.4082 ( 5536 PWs) bands (ev):
-41.9276 -41.9276 -41.9219 -41.9219 -8.2450 -8.2450 0.1551 0.1551
0.2561 0.2561 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047
11.6478 11.6478 11.7459 11.7460
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 2.9459 ev
! total energy = -50.94985960 Ry
Harris-Foulkes estimate = -50.94985960 Ry
estimated scf accuracy < 9.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -18.93522813 Ry
hartree contribution = 10.62260091 Ry
xc contribution = -12.51296144 Ry
ewald contribution = -30.12427094 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 6 iterations
Writing output data file Li2S.save
init_run : 1.36s CPU 1.44s WALL ( 1 calls)
electrons : 20.96s CPU 21.41s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.17s CPU 1.21s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 17.48s CPU 17.86s WALL ( 7 calls)
sum_band : 3.27s CPU 3.32s WALL ( 7 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls)
v_h : 0.00s CPU 0.00s WALL ( 7 calls)
v_xc : 0.02s CPU 0.02s WALL ( 7 calls)
newd : 0.17s CPU 0.18s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 975 calls)
cegterg : 16.45s CPU 16.71s WALL ( 455 calls)
Called by sum_band:
sum_band:bec : 0.48s CPU 0.51s WALL ( 455 calls)
addusdens : 0.12s CPU 0.12s WALL ( 7 calls)
Called by *egterg:
h_psi : 13.67s CPU 13.88s WALL ( 1670 calls)
s_psi : 0.28s CPU 0.26s WALL ( 1670 calls)
g_psi : 0.04s CPU 0.03s WALL ( 1150 calls)
cdiaghg : 2.66s CPU 2.70s WALL ( 1540 calls)
cegterg:over : 0.26s CPU 0.25s WALL ( 1150 calls)
cegterg:upda : 0.24s CPU 0.26s WALL ( 1150 calls)
cegterg:last : 0.11s CPU 0.11s WALL ( 455 calls)
cdiaghg:chol : 0.19s CPU 0.17s WALL ( 1540 calls)
cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1540 calls)
cdiaghg:para : 0.21s CPU 0.21s WALL ( 3080 calls)
Called by h_psi:
h_psi:vloc : 12.98s CPU 13.23s WALL ( 1670 calls)
h_psi:vnl : 0.68s CPU 0.64s WALL ( 1670 calls)
add_vuspsi : 0.34s CPU 0.31s WALL ( 1670 calls)
General routines
calbec : 0.44s CPU 0.43s WALL ( 2125 calls)
fft : 0.04s CPU 0.04s WALL ( 135 calls)
fftw : 14.72s CPU 14.91s WALL ( 116420 calls)
Parallel routines
fft_scatter : 4.64s CPU 4.59s WALL ( 116555 calls)
PWSCF : 24.83s CPU 26.51s WALL
This run was terminated on: 20:16:16 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=