Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:33
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 18 18 5 319 319 53
Max 19 19 6 325 325 58
Sum 673 673 211 11575 11575 1989
bravais-lattice index = 14
lattice parameter (alat) = 7.0152 a.u.
unit-cell volume = 244.1262 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 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)= 7.015250 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 Zr read from file:
/users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF
MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1225 points, 4 beta functions with:
l(1) = 1
l(2) = 1
l(3) = 2
l(4) = 2
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Zr 4.00 91.22400 Zr( 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: 11575 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 90, 18)
NL pseudopotentials 0.03 Mb ( 45, 50)
Each V/rho on FFT grid 0.02 Mb ( 1024)
Each G-vector array 0.00 Mb ( 325)
G-vector shells 0.00 Mb ( 136)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.10 Mb ( 90, 72)
Each subspace H/S matrix 0.00 Mb ( 18, 18)
Each <psi_i|beta_j> matrix 0.03 Mb ( 50, 2, 18)
Arrays for rho mixing 0.12 Mb ( 1024, 8)
Initial potential from superposition of free atoms
starting charge 9.99780, renormalised to 10.00000
Starting wfc are 26 randomized atomic wfcs
total cpu time spent up to now is 1.6 secs
per-process dynamical memory: 16.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.30E-04, avg # of iterations = 2.4
total cpu time spent up to now is 3.9 secs
total energy = -30.89888384 Ry
Harris-Foulkes estimate = -30.92010045 Ry
estimated scf accuracy < 0.03294640 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.29E-04, avg # of iterations = 2.8
total cpu time spent up to now is 5.1 secs
total energy = -30.90700770 Ry
Harris-Foulkes estimate = -30.91793509 Ry
estimated scf accuracy < 0.02061991 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.06E-04, avg # of iterations = 2.1
total cpu time spent up to now is 6.1 secs
total energy = -30.91156219 Ry
Harris-Foulkes estimate = -30.91153115 Ry
estimated scf accuracy < 0.00019331 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 4.8
total cpu time spent up to now is 7.9 secs
total energy = -30.91170141 Ry
Harris-Foulkes estimate = -30.91171142 Ry
estimated scf accuracy < 0.00003312 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.31E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -30.91169895 Ry
Harris-Foulkes estimate = -30.91170308 Ry
estimated scf accuracy < 0.00001011 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 2.1
total cpu time spent up to now is 9.6 secs
total energy = -30.91170031 Ry
Harris-Foulkes estimate = -30.91170053 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.10E-09, avg # of iterations = 3.2
total cpu time spent up to now is 10.9 secs
total energy = -30.91170050 Ry
Harris-Foulkes estimate = -30.91170051 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.67E-10, avg # of iterations = 1.2
total cpu time spent up to now is 11.7 secs
total energy = -30.91170050 Ry
Harris-Foulkes estimate = -30.91170050 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-10, avg # of iterations = 1.2
total cpu time spent up to now is 12.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev):
-4.9841 -4.9841 7.5788 7.5788 7.7180 7.7180 7.7180 7.7180
9.6437 9.6437 9.6437 9.6437 9.7027 9.7027 10.3456 10.3456
10.3456 10.3456
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
k = 0.0000 0.0000 0.1531 ( 1444 PWs) bands (ev):
-4.8128 -4.8128 6.5607 6.5607 6.9258 6.9258 6.9801 6.9801
9.9865 9.9865 9.9902 9.9902 10.0881 10.0881 11.3445 11.3445
11.3520 11.3520
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.3062 ( 1447 PWs) bands (ev):
-4.3582 -4.3582 4.8422 4.8422 5.9426 5.9426 5.9812 5.9812
10.6301 10.6301 10.7878 10.7878 10.7997 10.7997 13.2720 13.2720
13.2949 13.2949
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.4593 ( 1447 PWs) bands (ev):
-3.8206 -3.8206 3.4759 3.4759 5.2875 5.2875 5.3181 5.3181
11.5449 11.5449 11.8498 11.8498 11.8632 11.8632 14.6694 14.6694
15.2997 15.2999
occupation numbers
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
0.0000 0.0000
k = 0.0000 0.0000-0.6124 ( 1458 PWs) bands (ev):
-3.5606 -3.5606 2.9366 2.9366 5.0623 5.0623 5.0905 5.0905
12.4666 12.4666 12.4745 12.4745 12.8005 12.8005 13.1730 13.1730
16.7812 16.7834
occupation numbers
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
0.0000 0.0000
k = 0.0000 0.1443-0.0510 ( 1444 PWs) bands (ev):
-4.8128 -4.8128 6.5607 6.5607 6.9258 6.9258 6.9801 6.9801
9.9865 9.9865 9.9902 9.9902 10.0881 10.0881 11.3445 11.3445
11.3520 11.3520
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443 0.1021 ( 1439 PWs) bands (ev):
-4.7671 -4.7671 5.9616 5.9616 7.1386 7.1386 7.2290 7.2290
9.2661 9.2661 10.4930 10.4930 10.6388 10.6388 10.6928 10.6928
11.6496 11.6496
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
0.0000 0.0000
k = 0.0000 0.1443 0.2552 ( 1447 PWs) bands (ev):
-4.4396 -4.4396 4.8953 4.8953 6.2873 6.2873 6.5143 6.5143
9.4346 9.4346 10.9921 10.9921 11.3730 11.3730 11.9950 11.9950
12.9218 12.9218
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
k = 0.0000 0.1443 0.4082 ( 1452 PWs) bands (ev):
-3.9706 -3.9706 3.8868 3.8868 5.3766 5.3766 5.7276 5.7276
10.1864 10.1864 12.0281 12.0281 12.2314 12.2314 13.6026 13.6026
14.4644 14.4644
occupation numbers
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 ( 1455 PWs) bands (ev):
-3.6318 -3.6318 3.2371 3.2371 5.0368 5.0368 5.2431 5.2431
11.3223 11.3223 12.5705 12.5705 12.7786 12.7786 14.1141 14.1141
15.2416 15.2416
occupation numbers
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
0.0000 0.0000
k = 0.0000 0.1443-0.5103 ( 1459 PWs) bands (ev):
-3.6952 -3.6952 3.3489 3.3489 5.1556 5.1556 5.2215 5.2215
11.6410 11.6410 11.8942 11.8942 12.5954 12.5954 14.2352 14.2352
14.7522 14.7522
occupation numbers
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
0.0000 0.0000
k = 0.0000 0.1443-0.3572 ( 1453 PWs) bands (ev):
-4.1059 -4.1059 4.2063 4.2063 5.4819 5.4819 5.8271 5.8271
10.8545 10.8545 10.9139 10.9139 12.0202 12.0202 12.6901 12.6901
15.2277 15.2278
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
k = 0.0000 0.1443-0.2041 ( 1456 PWs) bands (ev):
-4.5583 -4.5583 5.4455 5.4455 6.1549 6.1549 6.6426 6.6426
10.1463 10.1463 10.4889 10.4889 10.8570 10.8570 11.3820 11.3820
13.1234 13.1234
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.1021 ( 1447 PWs) bands (ev):
-4.3582 -4.3582 4.8422 4.8422 5.9426 5.9426 5.9812 5.9812
10.6301 10.6301 10.7878 10.7878 10.7997 10.7997 13.2720 13.2720
13.2949 13.2949
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.0510 ( 1447 PWs) bands (ev):
-4.4396 -4.4396 4.8953 4.8953 6.2873 6.2873 6.5143 6.5143
9.4346 9.4346 10.9921 10.9921 11.3730 11.3730 11.9950 11.9950
12.9218 12.9218
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
k = 0.0000 0.2887 0.2041 ( 1475 PWs) bands (ev):
-4.3176 -4.3176 4.4273 4.4273 6.6516 6.6516 6.7556 6.7556
8.4777 8.4777 10.8910 10.8910 12.3030 12.3030 12.3717 12.3717
12.7149 12.7149
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
k = 0.0000 0.2887 0.3572 ( 1444 PWs) bands (ev):
-4.0572 -4.0572 4.1074 4.1074 5.9409 5.9409 6.2822 6.2822
8.7862 8.7862 11.6766 11.6766 12.8724 12.8724 13.0489 13.0489
13.7924 13.7924
occupation numbers
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 ( 1461 PWs) bands (ev):
-3.7936 -3.7936 3.9589 3.9589 5.0930 5.0930 5.6955 5.6955
9.7766 9.7766 12.7901 12.7901 12.9885 12.9885 13.5841 13.5841
14.4949 14.4949
occupation numbers
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 ( 1471 PWs) bands (ev):
-3.6866 -3.6866 3.7578 3.7578 4.9711 4.9711 5.3155 5.3155
11.1629 11.1629 12.2418 12.2418 12.3646 12.3646 13.5778 13.5778
15.4058 15.4059
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.3741 0.3741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.4082 ( 1464 PWs) bands (ev):
-3.8199 -3.8199 3.7769 3.7769 5.2444 5.2444 5.3662 5.3662
11.4137 11.4137 11.8568 11.8568 12.2137 12.2137 12.6860 12.6860
15.4149 15.4149
occupation numbers
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
0.0000 0.0000
k = 0.0000 0.2887-0.2552 ( 1453 PWs) bands (ev):
-4.1059 -4.1059 4.2063 4.2063 5.4819 5.4819 5.8271 5.8271
10.8545 10.8545 10.9139 10.9139 12.0202 12.0202 12.6901 12.6901
15.2275 15.2277
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
k = 0.0000 0.4330-0.1531 ( 1447 PWs) bands (ev):
-3.8206 -3.8206 3.4759 3.4759 5.2875 5.2875 5.3181 5.3181
11.5449 11.5449 11.8498 11.8498 11.8632 11.8632 14.6694 14.6694
15.2997 15.2997
occupation numbers
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
0.0000 0.0000
k = 0.0000 0.4330-0.0000 ( 1452 PWs) bands (ev):
-3.9706 -3.9706 3.8868 3.8868 5.3766 5.3766 5.7276 5.7276
10.1864 10.1864 12.0281 12.0281 12.2314 12.2314 13.6026 13.6026
14.4644 14.4644
occupation numbers
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 ( 1444 PWs) bands (ev):
-4.0572 -4.0572 4.1074 4.1074 5.9409 5.9409 6.2822 6.2822
8.7862 8.7862 11.6766 11.6766 12.8724 12.8724 13.0489 13.0489
13.7924 13.7924
occupation numbers
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 ( 1455 PWs) bands (ev):
-4.0455 -4.0455 4.2215 4.2215 6.4958 6.4958 6.6175 6.6175
7.8400 7.8400 11.3278 11.3278 13.2482 13.2482 13.3298 13.3298
13.7455 13.7455
occupation numbers
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 ( 1463 PWs) bands (ev):
-3.9438 -3.9438 4.4267 4.4267 5.7701 5.7701 6.2655 6.2655
8.4256 8.4256 12.0713 12.0713 13.2217 13.2217 13.3004 13.3004
14.1967 14.1967
occupation numbers
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 ( 1472 PWs) bands (ev):
-3.7967 -3.7967 4.6406 4.6406 4.6963 4.6963 5.7309 5.7309
9.6279 9.6279 12.7983 12.7983 13.0269 13.0269 13.4826 13.4826
13.6013 13.6013
occupation numbers
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 ( 1471 PWs) bands (ev):
-3.6866 -3.6866 3.7578 3.7578 4.9711 4.9711 5.3155 5.3155
11.1629 11.1629 12.2418 12.2418 12.3646 12.3646 13.5778 13.5778
15.4058 15.4059
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.3741 0.3741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4330-0.3062 ( 1459 PWs) bands (ev):
-3.6952 -3.6952 3.3489 3.3489 5.1556 5.1556 5.2215 5.2215
11.6410 11.6410 11.8942 11.8942 12.5954 12.5954 14.2352 14.2352
14.7522 14.7522
occupation numbers
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
0.0000 0.0000
k = 0.0000-0.5774 0.2041 ( 1458 PWs) bands (ev):
-3.5606 -3.5606 2.9366 2.9366 5.0623 5.0623 5.0905 5.0905
12.4666 12.4667 12.4745 12.4745 12.8005 12.8005 13.1730 13.1730
16.7821 16.7886
occupation numbers
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
0.0000 0.0000
k = 0.0000-0.5774 0.3572 ( 1455 PWs) bands (ev):
-3.6318 -3.6318 3.2371 3.2371 5.0368 5.0368 5.2431 5.2431
11.3223 11.3223 12.5705 12.5705 12.7786 12.7786 14.1141 14.1141
15.2416 15.2416
occupation numbers
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
0.0000 0.0000
k = 0.0000-0.5774 0.5103 ( 1461 PWs) bands (ev):
-3.7936 -3.7936 3.9589 3.9589 5.0930 5.0930 5.6955 5.6955
9.7766 9.7766 12.7901 12.7901 12.9885 12.9885 13.5841 13.5841
14.4949 14.4949
occupation numbers
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 ( 1463 PWs) bands (ev):
-3.9438 -3.9438 4.4267 4.4267 5.7701 5.7701 6.2655 6.2655
8.4256 8.4256 12.0713 12.0713 13.2217 13.2217 13.3004 13.3004
14.1967 14.1967
occupation numbers
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 ( 1428 PWs) bands (ev):
-4.0032 -4.0032 4.5113 4.5113 6.4895 6.4895 6.6197 6.6197
7.6059 7.6059 11.5237 11.5237 13.3362 13.3362 13.4183 13.4183
13.7971 13.7971
occupation numbers
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 ( 1447 PWs) bands (ev):
-4.4396 -4.4396 4.8953 4.8953 6.2873 6.2873 6.5143 6.5143
9.4346 9.4346 10.9921 10.9921 11.3730 11.3730 11.9950 11.9950
12.9218 12.9218
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
k = 0.1250 0.2165-0.0000 ( 1456 PWs) bands (ev):
-4.5583 -4.5583 5.4455 5.4455 6.1549 6.1549 6.6426 6.6426
10.1463 10.1463 10.4889 10.4889 10.8570 10.8570 11.3820 11.3820
13.1234 13.1234
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 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165 0.3062 ( 1450 PWs) bands (ev):
-4.1382 -4.1382 4.2366 4.2366 5.7930 5.7930 6.0481 6.0481
9.6474 9.6474 11.5630 11.5630 12.1244 12.1244 12.5260 12.5260
14.1661 14.1661
occupation numbers
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 ( 1462 PWs) bands (ev):
-3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966
10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581
14.9164 14.9164
occupation numbers
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 ( 1452 PWs) bands (ev):
-3.6674 -3.6674 3.6224 3.6224 5.0086 5.0086 5.2770 5.2770
11.3770 11.3770 11.6691 11.6691 12.9294 12.9294 14.3135 14.3135
14.6490 14.6490
occupation numbers
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
0.0000 0.0000
k = 0.1250 0.3608-0.2041 ( 1452 PWs) bands (ev):
-3.9706 -3.9706 3.8868 3.8868 5.3766 5.3766 5.7276 5.7276
10.1864 10.1864 12.0281 12.0281 12.2314 12.2314 13.6026 13.6026
14.4644 14.4644
occupation numbers
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 ( 1453 PWs) bands (ev):
-4.1059 -4.1059 4.2063 4.2063 5.4819 5.4819 5.8271 5.8271
10.8545 10.8545 10.9139 10.9139 12.0202 12.0202 12.6901 12.6901
15.2275 15.2277
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
k = 0.1250 0.3608 0.1021 ( 1450 PWs) bands (ev):
-4.1382 -4.1382 4.2366 4.2366 5.7930 5.7930 6.0481 6.0481
9.6474 9.6474 11.5630 11.5630 12.1244 12.1244 12.5260 12.5260
14.1661 14.1661
occupation numbers
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 ( 1444 PWs) bands (ev):
-4.0572 -4.0572 4.1074 4.1074 5.9409 5.9409 6.2822 6.2822
8.7862 8.7862 11.6766 11.6766 12.8724 12.8724 13.0489 13.0489
13.7924 13.7924
occupation numbers
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 ( 1469 PWs) bands (ev):
-3.9116 -3.9116 4.1772 4.1772 5.6977 5.6977 5.7809 5.7809
9.1698 9.1698 12.0932 12.0932 12.9630 12.9630 13.2377 13.2377
14.5528 14.5528
occupation numbers
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 ( 1458 PWs) bands (ev):
-3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696
10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430
13.8783 13.8783
occupation numbers
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 ( 1463 PWs) bands (ev):
-3.7324 -3.7324 4.0723 4.0723 5.0332 5.0332 5.2860 5.2860
11.2454 11.2454 11.4330 11.4330 12.8781 12.8781 13.0946 13.0946
14.6596 14.6596
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.3572 ( 1462 PWs) bands (ev):
-3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966
10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581
14.9164 14.9164
occupation numbers
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 ( 1455 PWs) bands (ev):
-3.6318 -3.6318 3.2371 3.2371 5.0368 5.0368 5.2431 5.2431
11.3223 11.3223 12.5705 12.5705 12.7786 12.7786 14.1141 14.1141
15.2416 15.2416
occupation numbers
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
0.0000 0.0000
k = 0.1250-0.6495 0.3062 ( 1459 PWs) bands (ev):
-3.6952 -3.6952 3.3489 3.3489 5.1556 5.1556 5.2215 5.2215
11.6410 11.6410 11.8942 11.8942 12.5954 12.5954 14.2352 14.2352
14.7522 14.7522
occupation numbers
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
0.0000 0.0000
k = 0.1250-0.6495 0.4593 ( 1462 PWs) bands (ev):
-3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966
10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581
14.9164 14.9164
occupation numbers
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 ( 1469 PWs) bands (ev):
-3.9116 -3.9116 4.1772 4.1772 5.6977 5.6977 5.7809 5.7809
9.1698 9.1698 12.0932 12.0932 12.9630 12.9630 13.2377 13.2377
14.5528 14.5528
occupation numbers
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 ( 1463 PWs) bands (ev):
-3.9438 -3.9438 4.4267 4.4267 5.7701 5.7701 6.2655 6.2655
8.4256 8.4256 12.0713 12.0713 13.2217 13.2217 13.3004 13.3004
14.1967 14.1967
occupation numbers
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 ( 1460 PWs) bands (ev):
-3.8912 -3.8912 4.6007 4.6007 5.6127 5.6127 5.7066 5.7066
9.0130 9.0130 12.2782 12.2782 12.8513 12.8513 13.3830 13.3830
13.7404 13.7404
occupation numbers
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 ( 1458 PWs) bands (ev):
-3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696
10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430
13.8783 13.8783
occupation numbers
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 ( 1452 PWs) bands (ev):
-3.6674 -3.6674 3.6224 3.6224 5.0086 5.0086 5.2770 5.2770
11.3770 11.3770 11.6691 11.6691 12.9294 12.9294 14.3135 14.3135
14.6490 14.6490
occupation numbers
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
0.0000 0.0000
k = 0.2500-0.7217 0.1021 ( 1461 PWs) bands (ev):
-3.7936 -3.7936 3.9589 3.9589 5.0930 5.0930 5.6955 5.6955
9.7766 9.7766 12.7901 12.7901 12.9885 12.9885 13.5841 13.5841
14.4949 14.4949
occupation numbers
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 ( 1462 PWs) bands (ev):
-3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966
10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581
14.9164 14.9164
occupation numbers
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 ( 1464 PWs) bands (ev):
-3.8199 -3.8199 3.7769 3.7769 5.2444 5.2444 5.3662 5.3662
11.4137 11.4137 11.8568 11.8568 12.2137 12.2137 12.6860 12.6860
15.4149 15.4149
occupation numbers
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
0.0000 0.0000
k = 0.2500-0.7217-0.3572 ( 1458 PWs) bands (ev):
-3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696
10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430
13.8783 13.8783
occupation numbers
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 ( 1448 PWs) bands (ev):
-3.7721 -3.7721 4.9158 4.9158 4.9184 4.9184 4.9852 4.9852
11.1087 11.1087 11.1543 11.1543 12.8074 12.8074 13.3365 13.3365
13.4702 13.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9697 0.9697 0.5285 0.5285 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774 0.0510 ( 1471 PWs) bands (ev):
-3.6866 -3.6866 3.7578 3.7578 4.9711 4.9711 5.3155 5.3155
11.1629 11.1629 12.2418 12.2418 12.3646 12.3646 13.5778 13.5778
15.4058 15.4059
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.3741 0.3741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774 0.2041 ( 1452 PWs) bands (ev):
-3.6674 -3.6674 3.6224 3.6224 5.0086 5.0086 5.2770 5.2770
11.3770 11.3770 11.6691 11.6691 12.9294 12.9294 14.3135 14.3135
14.6490 14.6490
occupation numbers
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
0.0000 0.0000
k = 0.2500-0.5774 0.5103 ( 1463 PWs) bands (ev):
-3.7324 -3.7324 4.0723 4.0723 5.0332 5.0332 5.2860 5.2860
11.2454 11.2454 11.4330 11.4330 12.8781 12.8781 13.0946 13.0946
14.6596 14.6596
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5774-0.5613 ( 1458 PWs) bands (ev):
-3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696
10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430
13.8783 13.8783
occupation numbers
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 ( 1472 PWs) bands (ev):
-3.7967 -3.7967 4.6406 4.6406 4.6963 4.6963 5.7309 5.7309
9.6279 9.6279 12.7983 12.7983 13.0269 13.0269 13.4826 13.4826
13.6013 13.6013
occupation numbers
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 11.1559 ev
! total energy = -30.91170049 Ry
Harris-Foulkes estimate = -30.91170050 Ry
estimated scf accuracy < 7.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.59875849 Ry
hartree contribution = 2.55550252 Ry
xc contribution = -11.76256232 Ry
ewald contribution = -29.30331682 Ry
smearing contrib. (-TS) = -0.00008237 Ry
convergence has been achieved in 9 iterations
Writing output data file ZrS.save
init_run : 0.46s CPU 0.50s WALL ( 1 calls)
electrons : 10.44s CPU 10.97s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.38s CPU 0.39s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 8.76s CPU 9.22s WALL ( 10 calls)
sum_band : 1.54s CPU 1.58s WALL ( 10 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.00s CPU 0.01s WALL ( 10 calls)
newd : 0.14s CPU 0.13s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 1365 calls)
cegterg : 8.38s CPU 8.67s WALL ( 650 calls)
Called by sum_band:
sum_band:bec : 0.64s CPU 0.63s WALL ( 650 calls)
addusdens : 0.04s CPU 0.04s WALL ( 10 calls)
Called by *egterg:
h_psi : 4.48s CPU 4.69s WALL ( 2286 calls)
s_psi : 0.19s CPU 0.16s WALL ( 2286 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1571 calls)
cdiaghg : 3.32s CPU 3.43s WALL ( 2156 calls)
cegterg:over : 0.24s CPU 0.21s WALL ( 1571 calls)
cegterg:upda : 0.15s CPU 0.18s WALL ( 1571 calls)
cegterg:last : 0.10s CPU 0.08s WALL ( 664 calls)
cdiaghg:chol : 0.28s CPU 0.21s WALL ( 2156 calls)
cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2156 calls)
cdiaghg:para : 0.24s CPU 0.27s WALL ( 4312 calls)
Called by h_psi:
h_psi:vloc : 4.08s CPU 4.22s WALL ( 2286 calls)
h_psi:vnl : 0.39s CPU 0.46s WALL ( 2286 calls)
add_vuspsi : 0.21s CPU 0.24s WALL ( 2286 calls)
General routines
calbec : 0.24s CPU 0.29s WALL ( 2936 calls)
fft : 0.01s CPU 0.01s WALL ( 192 calls)
fftw : 4.58s CPU 4.74s WALL ( 147548 calls)
Parallel routines
fft_scatter : 2.84s CPU 3.01s WALL ( 147740 calls)
PWSCF : 12.58s CPU 15.34s WALL
This run was terminated on: 21:16:48 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=