Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:58
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
file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
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 41 28 8 2483 1389 210
Max 42 29 9 2496 1413 215
Sum 1507 1039 295 89723 50479 7617
bravais-lattice index = 14
lattice parameter (alat) = 8.9063 a.u.
unit-cell volume = 1159.3701 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 3
number of electrons = 72.00
number of Kohn-Sham states= 86
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 276.0000 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)= 8.906279 celldm(2)= 1.000000 celldm(3)= 1.894971
celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.894971 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.527712 )
PseudoPot. # 1 for Pb read from file:
/users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75f9fe62f948a5acf869e43db2c29526
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 1281 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 Zn read from file:
/users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 8d14e5a70806ad8c3d477ea097862760
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1201 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. # 3 for Sr read from file:
/users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 971034ad0a3914f6282d12395b0824f8
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1221 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
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
Zn 12.00 65.40900 Zn( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
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 [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9474857 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9474857 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -1 0 )
( 0 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 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9474857 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9474857 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9474857 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9474857 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 )
( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9474857 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9474857 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9474857 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9474857 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9474857 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9474857 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027
k( 2) = ( 0.0000000 0.0000000 0.1759042), wk = 0.0136054
k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163
k( 4) = ( 0.0000000 0.1649572 0.1759042), wk = 0.0816327
k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163
k( 6) = ( 0.0000000 0.3299144 0.1759042), wk = 0.0816327
k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163
k( 8) = ( 0.0000000 0.4948717 0.1759042), wk = 0.0816327
k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163
k( 10) = ( 0.1428571 0.2474358 0.1759042), wk = 0.0816327
k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327
k( 12) = ( 0.1428571 0.4123930 0.1759042), wk = 0.1632653
k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163
k( 14) = ( 0.1428571 0.5773503 0.1759042), wk = 0.0816327
k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163
k( 16) = ( 0.2857143 0.4948717 0.1759042), wk = 0.0816327
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054
k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163
k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327
k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163
k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327
k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163
k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327
k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163
k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327
k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327
k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653
k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163
k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327
k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163
k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327
Dense grid: 89723 G-vectors FFT dimensions: ( 48, 48, 90)
Smooth grid: 50479 G-vectors FFT dimensions: ( 40, 40, 75)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.49 Mb ( 374, 86)
NL pseudopotentials 0.58 Mb ( 187, 204)
Each V/rho on FFT grid 0.11 Mb ( 6912)
Each G-vector array 0.02 Mb ( 2494)
G-vector shells 0.01 Mb ( 1238)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.96 Mb ( 374, 344)
Each subspace H/S matrix 0.11 Mb ( 86, 86)
Each <psi_i|beta_j> matrix 0.54 Mb ( 204, 2, 86)
Arrays for rho mixing 0.84 Mb ( 6912, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 71.97590, renormalised to 72.00000
Starting wfc are 104 randomized atomic wfcs
total cpu time spent up to now is 4.9 secs
per-process dynamical memory: 55.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 7.3
total cpu time spent up to now is 16.3 secs
total energy = -707.24449865 Ry
Harris-Foulkes estimate = -707.27232978 Ry
estimated scf accuracy < 0.05482036 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.61E-05, avg # of iterations = 3.7
total cpu time spent up to now is 21.1 secs
total energy = -707.24928095 Ry
Harris-Foulkes estimate = -707.27594619 Ry
estimated scf accuracy < 0.04925769 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.84E-05, avg # of iterations = 2.8
total cpu time spent up to now is 25.1 secs
total energy = -707.26229223 Ry
Harris-Foulkes estimate = -707.26389362 Ry
estimated scf accuracy < 0.00412647 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-06, avg # of iterations = 5.7
total cpu time spent up to now is 30.0 secs
total energy = -707.26318988 Ry
Harris-Foulkes estimate = -707.26340377 Ry
estimated scf accuracy < 0.00044230 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.14E-07, avg # of iterations = 4.3
total cpu time spent up to now is 35.0 secs
total energy = -707.26329246 Ry
Harris-Foulkes estimate = -707.26329163 Ry
estimated scf accuracy < 0.00000350 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.86E-09, avg # of iterations = 4.8
total cpu time spent up to now is 39.6 secs
total energy = -707.26329392 Ry
Harris-Foulkes estimate = -707.26329384 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-10, avg # of iterations = 2.8
total cpu time spent up to now is 43.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6325 PWs) bands (ev):
-26.6810 -26.6810 -26.6779 -26.6779 -9.5057 -9.5057 -9.4746 -9.4746
-8.7231 -8.7231 -8.6803 -8.6803 -8.6493 -8.6493 -8.6148 -8.6148
-8.3644 -8.3644 -8.3412 -8.3412 -8.3143 -8.3143 -8.2616 -8.2616
-6.1675 -6.1675 -6.1549 -6.1549 -6.0852 -6.0852 -6.0747 -6.0747
-6.0648 -6.0648 -6.0637 -6.0637 -0.5790 -0.5790 -0.0227 -0.0227
1.5343 1.5343 1.5471 1.5471 1.6353 1.6353 1.6796 1.6796
1.8321 1.8321 1.8475 1.8475 1.9468 1.9468 1.9640 1.9640
1.9982 1.9982 2.0914 2.0914 5.5498 5.5498 8.2549 8.2549
8.4805 8.4805 8.8723 8.8723 8.9597 8.9597 9.1235 9.1235
9.7406 9.7406 10.1617 10.1617 10.2060 10.2060 10.8613 10.8613
10.8906 10.8906 11.8197 11.8197 11.8270 11.8270
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997
0.0000 0.0000 0.0000 0.0000 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 0.1759 ( 6313 PWs) bands (ev):
-26.6802 -26.6802 -26.6787 -26.6787 -9.4977 -9.4977 -9.4821 -9.4821
-8.7133 -8.7133 -8.6920 -8.6920 -8.6394 -8.6394 -8.6220 -8.6220
-8.3607 -8.3607 -8.3492 -8.3492 -8.3001 -8.3001 -8.2738 -8.2738
-6.1644 -6.1644 -6.1581 -6.1581 -6.0798 -6.0798 -6.0721 -6.0721
-6.0691 -6.0691 -6.0672 -6.0672 -0.4507 -0.4507 -0.1734 -0.1734
1.5376 1.5376 1.5440 1.5440 1.6435 1.6435 1.6653 1.6653
1.8361 1.8361 1.8438 1.8438 1.9510 1.9510 1.9597 1.9597
2.0116 2.0116 2.0545 2.0545 6.1035 6.1035 7.4265 7.4265
8.4330 8.4330 8.8872 8.8872 8.9955 8.9955 9.1641 9.1641
9.3005 9.3005 9.7216 9.7216 11.0922 11.0923 11.1371 11.1371
11.1650 11.1650 11.7710 11.7710 11.8542 11.8542
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932
0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0000 ( 6305 PWs) bands (ev):
-26.6805 -26.6805 -26.6774 -26.6774 -9.5077 -9.5077 -9.4797 -9.4797
-8.7179 -8.7179 -8.6905 -8.6905 -8.6383 -8.6383 -8.6266 -8.6266
-8.3656 -8.3656 -8.3386 -8.3386 -8.3130 -8.3130 -8.2764 -8.2764
-6.1659 -6.1659 -6.1563 -6.1563 -6.0830 -6.0830 -6.0705 -6.0705
-6.0665 -6.0665 -6.0624 -6.0624 -0.4219 -0.4219 0.0508 0.0508
1.5509 1.5509 1.5558 1.5558 1.6376 1.6376 1.6744 1.6744
1.8539 1.8539 1.8600 1.8600 1.9485 1.9485 1.9590 1.9590
2.0051 2.0051 2.0982 2.0982 5.7830 5.7830 6.9380 6.9380
7.2902 7.2902 8.4637 8.4637 8.6049 8.6049 9.3479 9.3479
10.0461 10.0461 10.1734 10.1734 10.7608 10.7608 10.8717 10.8717
11.8128 11.8128 11.9988 11.9988 12.0348 12.0348
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1759 ( 6318 PWs) bands (ev):
-26.6797 -26.6797 -26.6782 -26.6782 -9.5005 -9.5005 -9.4865 -9.4865
-8.7104 -8.7104 -8.6961 -8.6961 -8.6358 -8.6358 -8.6290 -8.6290
-8.3621 -8.3621 -8.3487 -8.3487 -8.3021 -8.3021 -8.2840 -8.2840
-6.1636 -6.1636 -6.1588 -6.1588 -6.0791 -6.0791 -6.0714 -6.0714
-6.0677 -6.0677 -6.0641 -6.0641 -0.3102 -0.3102 -0.0741 -0.0741
1.5519 1.5519 1.5544 1.5544 1.6447 1.6447 1.6629 1.6629
1.8549 1.8549 1.8580 1.8580 1.9507 1.9507 1.9559 1.9559
2.0193 2.0193 2.0629 2.0629 6.2263 6.2263 6.9671 6.9671
7.1708 7.1708 7.9277 7.9277 8.5810 8.5810 8.8659 8.8659
10.2443 10.2443 10.4046 10.4046 11.0825 11.0825 11.1522 11.1522
11.5770 11.5770 11.8873 11.8873 12.0711 12.0711
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.0000 ( 6319 PWs) bands (ev):
-26.6793 -26.6793 -26.6764 -26.6764 -9.5126 -9.5126 -9.4912 -9.4912
-8.7148 -8.7148 -8.6941 -8.6941 -8.6549 -8.6549 -8.6203 -8.6203
-8.3723 -8.3723 -8.3389 -8.3389 -8.3238 -8.3238 -8.2875 -8.2875
-6.1635 -6.1635 -6.1586 -6.1586 -6.0804 -6.0804 -6.0721 -6.0721
-6.0594 -6.0594 -6.0565 -6.0565 -0.0192 -0.0192 0.2354 0.2354
1.5824 1.5824 1.5871 1.5871 1.6490 1.6490 1.6762 1.6762
1.8982 1.8982 1.9050 1.9050 1.9502 1.9502 1.9565 1.9565
2.0299 2.0299 2.1319 2.1319 5.2966 5.2966 5.6913 5.6913
6.5220 6.5220 7.9252 7.9252 8.1627 8.1627 8.9935 8.9935
9.5839 9.5839 9.9592 9.9592 10.4971 10.4972 11.5051 11.5051
12.6306 12.6309 12.7846 12.7847 13.0130 13.0134
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.1759 ( 6298 PWs) bands (ev):
-26.6786 -26.6786 -26.6771 -26.6771 -9.5070 -9.5070 -9.4963 -9.4963
-8.7087 -8.7087 -8.6983 -8.6983 -8.6472 -8.6472 -8.6297 -8.6297
-8.3656 -8.3656 -8.3491 -8.3491 -8.3133 -8.3133 -8.2958 -8.2958
-6.1623 -6.1623 -6.1599 -6.1599 -6.0779 -6.0779 -6.0736 -6.0736
-6.0592 -6.0592 -6.0576 -6.0576 0.0456 0.0456 0.1733 0.1733
1.5834 1.5834 1.5858 1.5858 1.6552 1.6552 1.6689 1.6689
1.8996 1.8996 1.9030 1.9030 1.9511 1.9511 1.9544 1.9544
2.0485 2.0485 2.0981 2.0981 5.3435 5.3435 5.5260 5.5260
7.0259 7.0259 7.8297 7.8297 8.1566 8.1566 8.4643 8.4643
9.7450 9.7450 9.9392 9.9392 10.6238 10.6238 11.5548 11.5548
12.3092 12.3092 12.3841 12.3841 12.4820 12.4820
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 6318 PWs) bands (ev):
-26.6784 -26.6784 -26.6756 -26.6756 -9.5168 -9.5168 -9.5002 -9.5002
-8.7231 -8.7231 -8.6810 -8.6810 -8.6751 -8.6751 -8.6106 -8.6106
-8.3870 -8.3870 -8.3458 -8.3458 -8.3388 -8.3388 -8.2761 -8.2761
-6.1654 -6.1654 -6.1567 -6.1567 -6.0847 -6.0847 -6.0667 -6.0667
-6.0577 -6.0577 -6.0476 -6.0476 0.3460 0.3460 0.4306 0.4306
1.6033 1.6033 1.6071 1.6071 1.6896 1.6896 1.7003 1.7003
1.9356 1.9356 1.9427 1.9427 1.9609 1.9609 1.9648 1.9648
2.1250 2.1250 2.2022 2.2022 4.1404 4.1404 4.7188 4.7188
7.2801 7.2801 7.5406 7.5406 7.9936 7.9936 8.4759 8.4759
9.1291 9.1291 9.6333 9.6333 10.7289 10.7289 12.2419 12.2419
12.5300 12.5300 12.9046 12.9048 13.1953 13.1954
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1759 ( 6318 PWs) bands (ev):
-26.6777 -26.6777 -26.6763 -26.6763 -9.5124 -9.5124 -9.5041 -9.5041
-8.7131 -8.7131 -8.6931 -8.6931 -8.6602 -8.6602 -8.6295 -8.6295
-8.3697 -8.3697 -8.3501 -8.3501 -8.3283 -8.3283 -8.2943 -8.2943
-6.1633 -6.1633 -6.1589 -6.1589 -6.0802 -6.0802 -6.0711 -6.0711
-6.0553 -6.0553 -6.0502 -6.0502 0.3692 0.3692 0.4115 0.4115
1.6039 1.6039 1.6059 1.6059 1.6925 1.6925 1.6978 1.6978
1.9366 1.9366 1.9401 1.9401 1.9617 1.9617 1.9637 1.9637
2.1446 2.1446 2.1830 2.1830 4.2447 4.2447 4.5234 4.5234
7.4754 7.4754 7.5983 7.5983 8.1198 8.1198 8.5681 8.5681
9.3442 9.3442 9.4284 9.4284 10.3035 10.3035 10.7912 10.7912
12.9563 12.9563 13.1187 13.1187 13.2698 13.2699
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 6304 PWs) bands (ev):
-26.6796 -26.6796 -26.6767 -26.6767 -9.5112 -9.5112 -9.4880 -9.4880
-8.7120 -8.7120 -8.6978 -8.6978 -8.6444 -8.6444 -8.6277 -8.6277
-8.3695 -8.3695 -8.3353 -8.3353 -8.3173 -8.3173 -8.2917 -8.2917
-6.1637 -6.1637 -6.1583 -6.1583 -6.0792 -6.0792 -6.0733 -6.0733
-6.0614 -6.0614 -6.0586 -6.0586 -0.1400 -0.1400 0.1816 0.1816
1.5715 1.5715 1.5780 1.5780 1.6428 1.6428 1.6767 1.6767
1.8798 1.8798 1.8954 1.8954 1.9509 1.9509 1.9548 1.9548
2.0202 2.0202 2.1189 2.1189 5.7579 5.7579 6.0990 6.0990
6.3321 6.3321 7.7073 7.7073 8.1559 8.1559 9.0219 9.0219
10.1742 10.1742 10.2811 10.2811 10.8251 10.8251 11.3847 11.3847
12.0059 12.0059 12.4108 12.4109 12.6300 12.6300
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.1759 ( 6316 PWs) bands (ev):
-26.6789 -26.6789 -26.6774 -26.6774 -9.5052 -9.5052 -9.4936 -9.4936
-8.7086 -8.7086 -8.6992 -8.6992 -8.6401 -8.6401 -8.6319 -8.6319
-8.3689 -8.3689 -8.3425 -8.3425 -8.3113 -8.3113 -8.2943 -8.2943
-6.1629 -6.1629 -6.1592 -6.1592 -6.0774 -6.0774 -6.0742 -6.0742
-6.0613 -6.0613 -6.0596 -6.0596 -0.0603 -0.0603 0.1009 0.1009
1.5722 1.5722 1.5770 1.5770 1.6469 1.6469 1.6702 1.6702
1.8799 1.8799 1.8944 1.8944 1.9506 1.9506 1.9536 1.9536
2.0369 2.0369 2.0848 2.0848 5.7639 5.7639 5.9819 5.9819
6.8380 6.8380 7.6311 7.6311 8.0752 8.0752 8.4084 8.4084
10.2682 10.2682 10.7557 10.7557 11.0081 11.0081 11.1527 11.1527
11.7410 11.7410 11.8936 11.8936 12.8077 12.8077
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0000 ( 6318 PWs) bands (ev):
-26.6786 -26.6786 -26.6758 -26.6758 -9.5158 -9.5158 -9.4981 -9.4981
-8.7185 -8.7185 -8.6879 -8.6879 -8.6641 -8.6641 -8.6214 -8.6214
-8.3754 -8.3754 -8.3434 -8.3434 -8.3330 -8.3330 -8.2872 -8.2872
-6.1640 -6.1640 -6.1575 -6.1575 -6.0807 -6.0807 -6.0722 -6.0722
-6.0566 -6.0566 -6.0506 -6.0506 0.2652 0.2652 0.3733 0.3733
1.5951 1.5951 1.6014 1.6014 1.6468 1.6468 1.7310 1.7310
1.9162 1.9162 1.9402 1.9402 1.9515 1.9515 1.9638 1.9638
2.0729 2.0729 2.1867 2.1867 4.6446 4.6446 4.9731 4.9731
6.8035 6.8035 7.2734 7.2734 7.5175 7.5175 8.6874 8.6874
9.7825 9.7825 10.3776 10.3776 11.1634 11.1634 11.8472 11.8472
12.0136 12.0136 12.7416 12.7416 12.9484 12.9484
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1759 ( 6302 PWs) bands (ev):
-26.6779 -26.6779 -26.6765 -26.6765 -9.5113 -9.5113 -9.5022 -9.5022
-8.7163 -8.7163 -8.6923 -8.6923 -8.6531 -8.6531 -8.6302 -8.6302
-8.3746 -8.3746 -8.3455 -8.3455 -8.3218 -8.3218 -8.2981 -8.2981
-6.1636 -6.1636 -6.1580 -6.1580 -6.0782 -6.0782 -6.0738 -6.0738
-6.0559 -6.0559 -6.0524 -6.0524 0.2931 0.2931 0.3506 0.3506
1.5952 1.5952 1.6011 1.6011 1.6475 1.6475 1.7304 1.7304
1.9162 1.9162 1.9397 1.9397 1.9515 1.9515 1.9627 1.9627
2.0898 2.0898 2.1633 2.1633 4.6770 4.6770 4.8825 4.8825
6.8929 6.8929 7.3266 7.3266 7.7670 7.7670 8.4991 8.4991
9.6395 9.6395 10.2295 10.2295 11.1742 11.1742 11.3668 11.3668
12.2433 12.2433 12.6023 12.6023 13.2238 13.2238
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774-0.0000 ( 6318 PWs) bands (ev):
-26.6782 -26.6782 -26.6754 -26.6754 -9.5179 -9.5179 -9.5025 -9.5025
-8.7230 -8.7230 -8.6812 -8.6812 -8.6716 -8.6716 -8.6199 -8.6199
-8.3823 -8.3823 -8.3528 -8.3528 -8.3330 -8.3330 -8.2826 -8.2826
-6.1653 -6.1653 -6.1559 -6.1559 -6.0837 -6.0837 -6.0690 -6.0690
-6.0554 -6.0554 -6.0467 -6.0467 0.4310 0.4310 0.5061 0.5061
1.5988 1.5988 1.6142 1.6142 1.6518 1.6518 1.7777 1.7777
1.9344 1.9344 1.9493 1.9493 1.9581 1.9581 1.9758 1.9758
2.1583 2.1583 2.2564 2.2564 4.0481 4.0481 4.5098 4.5098
6.6618 6.6618 7.2485 7.2485 7.9404 7.9404 8.1593 8.1593
9.7482 9.7482 10.2793 10.2793 11.3345 11.3345 11.5515 11.5515
12.6682 12.6683 12.7640 12.7640 12.8247 12.8247
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774 0.1759 ( 6300 PWs) bands (ev):
-26.6775 -26.6775 -26.6760 -26.6760 -9.5141 -9.5141 -9.5060 -9.5060
-8.7208 -8.7208 -8.6864 -8.6864 -8.6608 -8.6608 -8.6296 -8.6296
-8.3753 -8.3753 -8.3537 -8.3537 -8.3231 -8.3231 -8.2974 -8.2974
-6.1642 -6.1642 -6.1572 -6.1572 -6.0797 -6.0797 -6.0722 -6.0722
-6.0538 -6.0538 -6.0490 -6.0490 0.4459 0.4459 0.4938 0.4938
1.5984 1.5984 1.6139 1.6139 1.6520 1.6520 1.7774 1.7774
1.9341 1.9341 1.9475 1.9475 1.9595 1.9595 1.9755 1.9755
2.1595 2.1595 2.2566 2.2566 4.1284 4.1284 4.3833 4.3833
6.7115 6.7115 7.1779 7.1779 8.1917 8.1917 8.4520 8.4520
9.4424 9.4424 9.8986 9.8986 11.0696 11.0696 11.2214 11.2214
12.7071 12.7072 13.0055 13.0055 13.1962 13.1963
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949-0.0000 ( 6292 PWs) bands (ev):
-26.6780 -26.6780 -26.6752 -26.6752 -9.5183 -9.5183 -9.5035 -9.5035
-8.7214 -8.7214 -8.6825 -8.6825 -8.6623 -8.6623 -8.6349 -8.6349
-8.3725 -8.3725 -8.3587 -8.3587 -8.3214 -8.3214 -8.2970 -8.2970
-6.1646 -6.1646 -6.1554 -6.1554 -6.0797 -6.0797 -6.0746 -6.0746
-6.0522 -6.0522 -6.0482 -6.0482 0.4757 0.4757 0.5276 0.5276
1.5954 1.5954 1.6114 1.6114 1.6373 1.6373 1.8237 1.8237
1.9291 1.9291 1.9502 1.9502 1.9548 1.9548 1.9806 1.9806
2.1434 2.1434 2.2949 2.2949 4.2311 4.2311 4.4879 4.4879
5.9201 5.9201 7.0061 7.0061 7.8616 7.8616 8.3551 8.3551
10.0424 10.0424 10.8403 10.8403 11.5358 11.5358 11.8832 11.8832
12.1564 12.1564 12.2733 12.2733 12.9315 12.9315
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949 0.1759 ( 6295 PWs) bands (ev):
-26.6773 -26.6773 -26.6759 -26.6759 -9.5149 -9.5149 -9.5065 -9.5065
-8.7262 -8.7262 -8.6828 -8.6828 -8.6583 -8.6583 -8.6300 -8.6300
-8.3773 -8.3773 -8.3599 -8.3599 -8.3131 -8.3131 -8.3038 -8.3038
-6.1645 -6.1645 -6.1559 -6.1559 -6.0776 -6.0776 -6.0751 -6.0751
-6.0525 -6.0525 -6.0493 -6.0493 0.4769 0.4769 0.5289 0.5289
1.5948 1.5948 1.6113 1.6113 1.6374 1.6374 1.8231 1.8231
1.9289 1.9289 1.9475 1.9475 1.9577 1.9577 1.9802 1.9802
2.1443 2.1443 2.2926 2.2926 4.2246 4.2246 4.4760 4.4760
6.0575 6.0575 6.7789 6.7789 8.1719 8.1719 8.5188 8.5188
9.5869 9.5869 10.0036 10.0036 12.0454 12.0454 12.4680 12.4680
12.5170 12.5170 12.7496 12.7496 13.0230 13.0230
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 9.2319 ev
! total energy = -707.26329395 Ry
Harris-Foulkes estimate = -707.26329395 Ry
estimated scf accuracy < 6.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -294.38944276 Ry
hartree contribution = 202.96159223 Ry
xc contribution = -195.80541605 Ry
ewald contribution = -420.03002425 Ry
smearing contrib. (-TS) = -0.00000312 Ry
convergence has been achieved in 7 iterations
Writing output data file SrZnPb.save
init_run : 1.60s CPU 1.70s WALL ( 1 calls)
electrons : 38.42s CPU 38.85s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.21s CPU 1.25s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 32.39s CPU 32.73s WALL ( 8 calls)
sum_band : 5.03s CPU 5.07s WALL ( 8 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.03s CPU 0.04s WALL ( 8 calls)
newd : 1.03s CPU 1.08s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.11s CPU 0.10s WALL ( 272 calls)
cegterg : 30.99s CPU 31.25s WALL ( 128 calls)
Called by sum_band:
sum_band:bec : 0.87s CPU 0.89s WALL ( 128 calls)
addusdens : 0.83s CPU 0.83s WALL ( 8 calls)
Called by *egterg:
h_psi : 17.46s CPU 17.62s WALL ( 743 calls)
s_psi : 1.46s CPU 1.47s WALL ( 743 calls)
g_psi : 0.05s CPU 0.04s WALL ( 599 calls)
cdiaghg : 9.38s CPU 9.51s WALL ( 711 calls)
cegterg:over : 1.27s CPU 1.26s WALL ( 599 calls)
cegterg:upda : 1.14s CPU 1.14s WALL ( 599 calls)
cegterg:last : 0.34s CPU 0.34s WALL ( 128 calls)
cdiaghg:chol : 0.48s CPU 0.56s WALL ( 711 calls)
cdiaghg:inve : 0.46s CPU 0.40s WALL ( 711 calls)
cdiaghg:para : 0.70s CPU 0.73s WALL ( 1422 calls)
Called by h_psi:
h_psi:vloc : 14.32s CPU 14.47s WALL ( 743 calls)
h_psi:vnl : 3.10s CPU 3.08s WALL ( 743 calls)
add_vuspsi : 1.74s CPU 1.70s WALL ( 743 calls)
General routines
calbec : 1.87s CPU 1.86s WALL ( 871 calls)
fft : 0.06s CPU 0.08s WALL ( 242 calls)
ffts : 0.02s CPU 0.01s WALL ( 64 calls)
fftw : 15.72s CPU 15.95s WALL ( 145468 calls)
interpolate : 0.04s CPU 0.04s WALL ( 64 calls)
Parallel routines
fft_scatter : 5.26s CPU 5.21s WALL ( 145774 calls)
PWSCF : 44.22s CPU 45.94s WALL
This run was terminated on: 21: 5:44 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=