Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:52:18
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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file Ni.rel-pbe-n-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 23 15 4 1831 955 148
Max 24 16 5 1842 978 165
Sum 847 547 163 66161 34721 5627
bravais-lattice index = 14
lattice parameter (alat) = 6.2909 a.u.
unit-cell volume = 726.6873 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 68.00
number of Kohn-Sham states= 82
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 307.0000 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)= 6.290898 celldm(2)= 1.000000 celldm(3)= 3.370381
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 3.370381 )
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 0.296702 )
PseudoPot. # 1 for Mo read from file:
/users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4
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 1229 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 Ni read from file:
/users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578
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 1195 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 P read from file:
/users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 667ec27f6326587e4f0d1734a2230026
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1147 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
Mo 14.00 95.94000 Mo( 1.00)
Ni 10.00 58.69340 Ni( 1.00)
P 5.00 30.97380 P( 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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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 ) ( 1.6851907 )
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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083
k( 2) = ( 0.0000000 0.0000000 0.0989008), wk = 0.0104167
k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.1443376 0.0989008), wk = 0.0625000
k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2886751 0.0989008), wk = 0.0625000
k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.4330127 0.0989008), wk = 0.0625000
k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250
k( 10) = ( 0.0000000 -0.5773503 0.0989008), wk = 0.0312500
k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.2165064 0.0989008), wk = 0.0625000
k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000
k( 14) = ( 0.1250000 0.3608439 0.0989008), wk = 0.1250000
k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000
k( 16) = ( 0.1250000 0.5051815 0.0989008), wk = 0.1250000
k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.4330127 0.0989008), wk = 0.0625000
k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.0989008), wk = 0.0625000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167
k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000
k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000
k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250
k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500
k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000
k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000
k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000
k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000
k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000
k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000
k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000
Dense grid: 66161 G-vectors FFT dimensions: ( 36, 36, 120)
Smooth grid: 34721 G-vectors FFT dimensions: ( 30, 30, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 244, 82)
NL pseudopotentials 0.51 Mb ( 122, 272)
Each V/rho on FFT grid 0.08 Mb ( 5184)
Each G-vector array 0.01 Mb ( 1842)
G-vector shells 0.01 Mb ( 899)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.22 Mb ( 244, 328)
Each subspace H/S matrix 0.10 Mb ( 82, 82)
Each <psi_i|beta_j> matrix 0.68 Mb ( 272, 2, 82)
Arrays for rho mixing 0.63 Mb ( 5184, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 67.99707, renormalised to 68.00000
Starting wfc are 108 randomized atomic wfcs
total cpu time spent up to now is 4.7 secs
per-process dynamical memory: 44.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.25E-04, avg # of iterations = 1.6
total cpu time spent up to now is 12.0 secs
total energy = -536.41919717 Ry
Harris-Foulkes estimate = -536.86660259 Ry
estimated scf accuracy < 0.56611647 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.33E-04, avg # of iterations = 5.0
total cpu time spent up to now is 18.6 secs
total energy = -532.77201887 Ry
Harris-Foulkes estimate = -539.76906738 Ry
estimated scf accuracy < 72.93503819 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.33E-04, avg # of iterations = 4.1
total cpu time spent up to now is 24.8 secs
total energy = -536.74119546 Ry
Harris-Foulkes estimate = -536.85191788 Ry
estimated scf accuracy < 0.52731716 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.75E-04, avg # of iterations = 2.0
total cpu time spent up to now is 28.2 secs
total energy = -536.78169743 Ry
Harris-Foulkes estimate = -536.80402541 Ry
estimated scf accuracy < 0.13965518 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-04, avg # of iterations = 1.2
total cpu time spent up to now is 31.4 secs
total energy = -536.78443864 Ry
Harris-Foulkes estimate = -536.79062182 Ry
estimated scf accuracy < 0.05109275 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.51E-05, avg # of iterations = 1.9
total cpu time spent up to now is 34.8 secs
total energy = -536.78673845 Ry
Harris-Foulkes estimate = -536.78749014 Ry
estimated scf accuracy < 0.00653107 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.60E-06, avg # of iterations = 4.5
total cpu time spent up to now is 39.4 secs
total energy = -536.78770558 Ry
Harris-Foulkes estimate = -536.78776768 Ry
estimated scf accuracy < 0.00040769 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-07, avg # of iterations = 3.4
total cpu time spent up to now is 43.7 secs
total energy = -536.78776134 Ry
Harris-Foulkes estimate = -536.78778210 Ry
estimated scf accuracy < 0.00005321 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.82E-08, avg # of iterations = 2.9
total cpu time spent up to now is 47.9 secs
total energy = -536.78777397 Ry
Harris-Foulkes estimate = -536.78777529 Ry
estimated scf accuracy < 0.00000945 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-08, avg # of iterations = 1.4
total cpu time spent up to now is 51.1 secs
total energy = -536.78777383 Ry
Harris-Foulkes estimate = -536.78777442 Ry
estimated scf accuracy < 0.00000298 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.38E-09, avg # of iterations = 2.6
total cpu time spent up to now is 54.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4277 PWs) bands (ev):
-46.1893 -46.1893 -46.1892 -46.1892 -21.9969 -21.9969 -21.9963 -21.9963
-19.5986 -19.5986 -19.5973 -19.5973 -19.3918 -19.3918 -19.3918 -19.3918
0.8496 0.8496 1.7005 1.7005 2.4032 2.4032 4.2033 4.2033
7.2752 7.2752 10.0000 10.0000 10.3850 10.3850 10.7371 10.7371
10.7840 10.7840 10.7995 10.7995 10.8152 10.8152 11.1407 11.1407
12.1008 12.1008 12.1804 12.1804 12.1863 12.1863 12.2293 12.2293
12.3965 12.3965 12.4295 12.4295 12.7678 12.7678 12.8955 12.8955
12.9033 12.9033 12.9835 12.9835 13.7548 13.7548 14.2208 14.2208
14.3078 14.3078 15.7360 15.7360 15.9031 15.9031 16.1242 16.1242
17.4853 17.4853 17.5185 17.5185 17.7531 17.7531 17.8320 17.8320
18.2342 18.2342
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 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
0.0000 0.0000
k = 0.0000 0.0000 0.0989 ( 4326 PWs) bands (ev):
-46.1896 -46.1896 -46.1896 -46.1896 -21.9969 -21.9969 -21.9966 -21.9966
-19.5984 -19.5984 -19.5977 -19.5977 -19.3919 -19.3919 -19.3919 -19.3919
0.9777 0.9777 1.3394 1.3394 2.9424 2.9424 3.7568 3.7568
7.8444 7.8444 9.0015 9.0015 10.7542 10.7542 10.7857 10.7857
10.7944 10.7944 10.8107 10.8107 10.9409 10.9409 11.1293 11.1293
12.0948 12.0948 12.1186 12.1186 12.2382 12.2382 12.2428 12.2428
12.3579 12.3579 12.4236 12.4236 12.5582 12.5582 12.6550 12.6550
13.3813 13.3813 13.4348 13.4348 13.9435 13.9435 14.0194 14.0194
14.1475 14.1475 15.0657 15.0657 16.0435 16.0435 16.2304 16.2304
17.6525 17.6525 17.7011 17.7012 17.7544 17.7544 17.8242 17.8242
18.3742 18.3757
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 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 0.1443-0.0000 ( 4307 PWs) bands (ev):
-46.1866 -46.1866 -46.1862 -46.1862 -22.0063 -22.0063 -22.0056 -22.0056
-19.6039 -19.6039 -19.6024 -19.6024 -19.4156 -19.4156 -19.4155 -19.4155
1.1053 1.1053 1.9026 1.9026 2.6221 2.6221 4.2466 4.2466
7.5346 7.5346 10.0877 10.0877 10.3574 10.3574 10.4389 10.4389
10.6888 10.6888 10.7808 10.7808 10.8525 10.8525 10.9843 10.9843
11.7396 11.7396 11.7616 11.7616 12.0064 12.0064 12.0771 12.0771
12.4180 12.4180 12.4715 12.4715 12.6302 12.6302 12.7165 12.7165
12.8779 12.8779 13.0599 13.0599 13.6550 13.6550 14.1318 14.1318
14.3864 14.3864 15.4965 15.4965 15.9347 15.9347 16.6074 16.6074
16.8221 16.8221 16.9857 16.9857 17.2702 17.2702 17.9196 17.9196
17.9538 17.9538
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 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
0.0000 0.0000
k = 0.0000 0.1443 0.0989 ( 4305 PWs) bands (ev):
-46.1865 -46.1865 -46.1863 -46.1863 -22.0061 -22.0061 -22.0057 -22.0057
-19.6035 -19.6035 -19.6028 -19.6028 -19.4156 -19.4156 -19.4155 -19.4155
1.2277 1.2277 1.5708 1.5708 3.1146 3.1146 3.8565 3.8565
8.0359 8.0359 9.0975 9.0975 10.4680 10.4680 10.5814 10.5814
10.8017 10.8017 10.8374 10.8374 10.9961 10.9961 11.0757 11.0757
11.7154 11.7154 11.7750 11.7750 11.9886 11.9886 12.0282 12.0282
12.4071 12.4071 12.5287 12.5287 12.7165 12.7165 12.7458 12.7458
12.8478 12.8478 13.3254 13.3254 13.3467 13.3467 13.8589 13.8589
14.6753 14.6753 15.2405 15.2405 16.1012 16.1012 16.4474 16.4474
17.0023 17.0023 17.2232 17.2232 17.2879 17.2879 17.7562 17.7562
18.0493 18.0493
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 0.0792 0.0792 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 0.2887-0.0000 ( 4330 PWs) bands (ev):
-46.1793 -46.1793 -46.1790 -46.1790 -22.0293 -22.0293 -22.0287 -22.0287
-19.6204 -19.6204 -19.6191 -19.6191 -19.4670 -19.4670 -19.4669 -19.4669
1.8302 1.8302 2.4753 2.4753 3.1924 3.1924 4.3497 4.3497
8.1229 8.1229 9.4995 9.4995 9.6897 9.6897 10.0039 10.0039
10.4726 10.4726 10.5436 10.5436 10.6597 10.6597 11.0348 11.0348
11.0997 11.0997 11.5629 11.5629 11.6036 11.6036 11.9948 11.9948
12.0784 12.0784 12.4269 12.4269 12.6139 12.6139 12.7912 12.7912
12.9240 12.9240 13.2641 13.2641 13.7030 13.7030 13.9096 13.9096
14.2831 14.2831 14.3395 14.3395 15.9716 15.9716 16.1720 16.1720
16.6056 16.6056 16.7113 16.7113 17.1412 17.1412 17.7497 17.7497
17.8063 17.8063
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 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 0.2887 0.0989 ( 4333 PWs) bands (ev):
-46.1792 -46.1792 -46.1791 -46.1791 -22.0292 -22.0292 -22.0289 -22.0289
-19.6200 -19.6200 -19.6194 -19.6194 -19.4670 -19.4670 -19.4669 -19.4669
1.9348 1.9348 2.2208 2.2208 3.5556 3.5556 4.0939 4.0939
8.4435 8.4435 9.1598 9.1598 9.5857 9.5857 9.7764 9.7764
10.6389 10.6389 10.7267 10.7267 10.9017 10.9017 10.9387 10.9387
11.0917 11.0917 11.5015 11.5015 11.7536 11.7536 11.9718 11.9718
12.0482 12.0482 12.2926 12.2926 12.6361 12.6361 12.8040 12.8040
12.9288 12.9288 13.1712 13.1712 13.7173 13.7173 13.8112 13.8112
14.3443 14.3443 14.3996 14.3996 16.0990 16.0990 16.4474 16.4474
16.5008 16.5008 16.7432 16.7432 16.8375 16.8375 17.2032 17.2032
18.1445 18.1445
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 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 0.4330-0.0000 ( 4326 PWs) bands (ev):
-46.1717 -46.1717 -46.1717 -46.1717 -22.0533 -22.0533 -22.0528 -22.0528
-19.6459 -19.6459 -19.6449 -19.6449 -19.5068 -19.5068 -19.5066 -19.5066
2.8665 2.8665 3.2853 3.2853 3.8035 3.8035 4.3998 4.3998
8.1945 8.1945 8.4073 8.4073 8.4888 8.4888 9.6055 9.6055
10.3146 10.3146 10.4001 10.4001 10.4722 10.4722 11.1126 11.1126
11.1619 11.1619 11.2825 11.2825 11.3668 11.3668 11.4870 11.4870
12.3660 12.3660 12.5844 12.5844 12.6348 12.6348 12.8274 12.8274
12.9788 12.9788 13.4034 13.4034 13.5277 13.5277 13.5939 13.5939
13.7649 13.7649 14.7150 14.7150 15.9518 15.9518 16.0398 16.0398
16.6126 16.6126 16.7623 16.7623 17.3282 17.3282 17.4651 17.4651
17.5016 17.5016
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 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 0.4330 0.0989 ( 4332 PWs) bands (ev):
-46.1718 -46.1718 -46.1717 -46.1717 -22.0532 -22.0532 -22.0530 -22.0530
-19.6457 -19.6457 -19.6452 -19.6452 -19.5068 -19.5068 -19.5067 -19.5067
2.9389 2.9389 3.1296 3.1296 3.9993 3.9993 4.2784 4.2784
8.2578 8.2578 8.3631 8.3631 8.6707 8.6707 9.1837 9.1837
10.4148 10.4148 10.5550 10.5550 10.5902 10.5902 10.8000 10.8000
11.0706 11.0706 11.2996 11.2996 11.6981 11.6981 11.7467 11.7467
12.1687 12.1687 12.1994 12.1994 12.8654 12.8654 12.9223 12.9223
12.9881 12.9881 13.0977 13.0977 13.5314 13.5314 13.5788 13.5788
14.1949 14.1949 14.5907 14.5907 16.0746 16.0746 16.1310 16.1310
16.3589 16.3589 16.6147 16.6147 16.8420 16.8420 17.0297 17.0297
18.0572 18.0572
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 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 = 0.0000-0.5774 0.0000 ( 4348 PWs) bands (ev):
-46.1691 -46.1691 -46.1685 -46.1685 -22.0635 -22.0635 -22.0633 -22.0633
-19.6598 -19.6598 -19.6591 -19.6591 -19.5192 -19.5192 -19.5191 -19.5191
3.7095 3.7095 3.8376 3.8376 3.8836 3.8836 4.2540 4.2540
7.6382 7.6382 7.9014 7.9014 8.0858 8.0858 9.6373 9.6373
10.1752 10.1752 10.3814 10.3814 10.3822 10.3822 11.1092 11.1092
11.1640 11.1640 11.2010 11.2010 11.2490 11.2490 11.3498 11.3498
12.4775 12.4775 12.8643 12.8643 12.9059 12.9059 12.9128 12.9128
13.1136 13.1136 13.1467 13.1467 13.2109 13.2109 13.2254 13.2254
13.7166 13.7166 15.4194 15.4194 16.1565 16.1565 16.2237 16.2237
16.7515 16.7515 16.8590 16.8590 17.0693 17.0693 17.1325 17.1325
17.2850 17.2850
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 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
0.0000 0.0000
k = 0.0000-0.5774 0.0989 ( 4334 PWs) bands (ev):
-46.1687 -46.1687 -46.1687 -46.1687 -22.0634 -22.0634 -22.0632 -22.0632
-19.6597 -19.6597 -19.6592 -19.6592 -19.5192 -19.5192 -19.5191 -19.5191
3.7202 3.7202 3.7625 3.7625 4.0154 4.0154 4.1785 4.1785
7.6717 7.6717 7.7686 7.7686 8.4332 8.4332 9.0840 9.0840
10.4286 10.4286 10.4677 10.4677 10.4822 10.4822 10.7238 10.7238
11.0100 11.0100 11.1637 11.1637 11.6974 11.6974 11.7805 11.7805
12.2578 12.2578 12.3762 12.3762 12.9036 12.9036 12.9082 12.9082
13.1252 13.1252 13.1351 13.1351 13.2523 13.2523 13.2631 13.2631
14.2923 14.2923 15.0808 15.0808 16.1938 16.1938 16.2573 16.2573
16.4029 16.4029 16.5027 16.5027 16.9412 16.9412 17.1888 17.1888
17.5862 17.5862
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 0.9999 0.9999 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 = 0.1250 0.2165-0.0000 ( 4321 PWs) bands (ev):
-46.1814 -46.1814 -46.1812 -46.1812 -22.0233 -22.0233 -22.0209 -22.0209
-19.6145 -19.6145 -19.6122 -19.6122 -19.4564 -19.4564 -19.4512 -19.4512
1.5964 1.5964 2.2907 2.2907 3.0188 3.0188 4.3231 4.3231
7.9709 7.9709 9.8153 9.8153 10.2120 10.2120 10.2852 10.2852
10.3629 10.3629 10.4607 10.4607 10.5889 10.5889 10.9322 10.9322
11.3844 11.3844 11.4320 11.4320 11.7209 11.7209 11.7535 11.7535
12.4396 12.4396 12.5210 12.5210 12.5500 12.5500 12.6111 12.6111
13.1852 13.1852 13.2415 13.2415 13.3841 13.3841 13.8160 13.8160
14.5743 14.5743 14.8621 14.8621 15.4618 15.4618 16.4423 16.4423
16.4869 16.4869 16.9686 16.9686 17.0116 17.0116 17.9486 17.9486
18.0824 18.0824
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 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 = 0.1250 0.2165 0.0989 ( 4329 PWs) bands (ev):
-46.1814 -46.1814 -46.1812 -46.1812 -22.0233 -22.0233 -22.0210 -22.0210
-19.6143 -19.6143 -19.6124 -19.6124 -19.4564 -19.4564 -19.4512 -19.4512
1.7071 1.7071 2.0122 2.0122 3.4233 3.4233 4.0272 4.0272
8.3516 8.3516 9.2114 9.2114 9.9350 9.9350 10.1206 10.1206
10.6298 10.6298 10.6705 10.6705 10.9390 10.9390 11.0546 11.0546
11.3220 11.3220 11.5113 11.5113 11.6824 11.6824 11.7303 11.7303
12.2866 12.2866 12.3488 12.3488 12.6264 12.6264 12.7882 12.7882
13.0766 13.0766 13.1848 13.1848 13.4456 13.4456 13.6295 13.6295
14.6793 14.6793 14.8435 14.8435 15.7617 15.7617 16.2551 16.2551
16.6143 16.6143 16.8955 16.8955 17.2459 17.2459 17.7599 17.7599
17.8312 17.8312
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 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 = 0.1250 0.3608-0.0000 ( 4348 PWs) bands (ev):
-46.1741 -46.1741 -46.1740 -46.1740 -22.0485 -22.0485 -22.0428 -22.0428
-19.6334 -19.6334 -19.6302 -19.6302 -19.5077 -19.5077 -19.4965 -19.4965
2.4863 2.4863 2.9908 2.9908 3.6322 3.6322 4.4233 4.4233
8.3751 8.3751 9.0089 9.0089 9.1988 9.1988 9.7627 9.7627
9.9176 9.9176 10.3156 10.3156 10.3926 10.3926 10.8808 10.8808
11.1751 11.1751 11.2713 11.2713 11.2942 11.2942 11.8769 11.8769
12.1123 12.1123 12.5819 12.5819 12.7029 12.7029 12.7937 12.7937
12.9325 12.9325 13.3084 13.3084 13.5334 13.5334 13.8448 13.8448
13.9438 13.9438 14.5679 14.5679 15.1375 15.1375 16.0292 16.0292
16.5163 16.5163 16.9111 16.9111 17.2197 17.2197 17.4625 17.4625
17.6881 17.6881
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 0.9940 0.9940 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 = 0.1250 0.3608 0.0989 ( 4340 PWs) bands (ev):
-46.1740 -46.1740 -46.1740 -46.1740 -22.0485 -22.0485 -22.0428 -22.0428
-19.6333 -19.6333 -19.6303 -19.6303 -19.5076 -19.5076 -19.4965 -19.4965
2.5719 2.5719 2.8006 2.8006 3.8870 3.8870 4.2581 4.2581
8.5751 8.5751 8.9799 8.9799 9.1060 9.1060 9.3675 9.3675
10.1323 10.1323 10.2487 10.2487 10.7670 10.7670 10.8765 10.8765
10.9946 10.9946 11.3397 11.3397 11.4339 11.4339 11.6265 11.6265
12.2053 12.2053 12.4148 12.4148 12.7977 12.7977 12.8534 12.8534
12.9091 12.9091 13.1607 13.1607 13.5476 13.5476 13.7032 13.7032
14.2756 14.2756 14.5451 14.5451 15.3047 15.3047 15.7576 15.7576
16.6127 16.6127 16.8431 16.8431 17.0969 17.0969 17.3460 17.3460
17.9628 17.9628
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 0.0008 0.0008 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 = 0.1250 0.5052-0.0000 ( 4352 PWs) bands (ev):
-46.1688 -46.1688 -46.1688 -46.1688 -22.0668 -22.0668 -22.0587 -22.0587
-19.6505 -19.6505 -19.6488 -19.6488 -19.5367 -19.5367 -19.5236 -19.5236
3.4970 3.4970 3.7700 3.7700 4.0055 4.0055 4.3845 4.3845
7.9069 7.9069 8.2042 8.2042 8.3574 8.3574 9.5147 9.5147
9.7568 9.7568 10.2794 10.2794 10.5142 10.5142 10.7465 10.7465
10.9439 10.9439 11.0886 11.0886 11.2408 11.2408 11.4424 11.4424
12.5815 12.5815 12.6707 12.6707 12.9034 12.9034 12.9587 12.9587
13.0146 13.0146 13.1389 13.1389 13.2179 13.2179 13.5582 13.5582
13.5969 13.5969 15.2169 15.2169 15.5959 15.5959 15.7390 15.7390
16.4618 16.4618 16.6468 16.6468 16.9882 16.9882 17.5361 17.5361
17.8189 17.8189
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 0.3275 0.3275 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 = 0.1250 0.5052 0.0989 ( 4346 PWs) bands (ev):
-46.1689 -46.1689 -46.1687 -46.1687 -22.0668 -22.0668 -22.0587 -22.0587
-19.6504 -19.6504 -19.6489 -19.6489 -19.5367 -19.5367 -19.5236 -19.5236
3.5419 3.5419 3.6637 3.6637 4.1362 4.1362 4.3098 4.3098
7.9602 7.9602 8.0871 8.0871 8.6073 8.6073 9.0934 9.0934
10.0112 10.0112 10.1572 10.1572 10.6106 10.6106 10.7238 10.7238
10.8738 10.8738 11.1183 11.1183 11.4000 11.4000 11.4789 11.4789
12.4706 12.4706 12.5502 12.5502 12.9370 12.9370 12.9425 12.9425
13.0798 13.0798 13.1167 13.1167 13.2237 13.2237 13.3303 13.3303
14.1557 14.1557 14.8379 14.8379 15.5743 15.5743 15.7176 15.7176
16.4913 16.4913 16.5976 16.5976 17.1939 17.1939 17.5081 17.5081
18.0636 18.0636
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 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 = 0.2500 0.4330-0.0000 ( 4347 PWs) bands (ev):
-46.1688 -46.1688 -46.1687 -46.1687 -22.0679 -22.0679 -22.0565 -22.0565
-19.6399 -19.6399 -19.6350 -19.6350 -19.5541 -19.5541 -19.5329 -19.5329
3.3827 3.3827 3.6916 3.6916 4.0740 4.0740 4.4812 4.4812
8.2360 8.2360 8.8813 8.8813 8.8916 8.8916 8.9536 8.9536
9.5177 9.5177 9.8514 9.8514 10.1883 10.1883 10.4842 10.4842
10.6046 10.6046 11.2017 11.2017 11.3135 11.3135 11.6985 11.6985
12.5258 12.5258 12.8059 12.8059 12.9032 12.9032 12.9409 12.9409
13.0389 13.0389 13.0565 13.0565 13.1152 13.1152 13.5192 13.5192
13.8068 13.8068 14.9411 14.9411 15.0953 15.0953 15.4613 15.4613
16.3982 16.3982 16.5545 16.5545 16.9387 16.9387 17.6173 17.6173
18.2563 18.2563
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 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
k = 0.2500 0.4330 0.0989 ( 4348 PWs) bands (ev):
-46.1688 -46.1688 -46.1688 -46.1688 -22.0679 -22.0679 -22.0565 -22.0565
-19.6399 -19.6399 -19.6351 -19.6351 -19.5541 -19.5541 -19.5329 -19.5329
3.4361 3.4361 3.5787 3.5787 4.2106 4.2106 4.4011 4.4011
8.3687 8.3687 8.6935 8.6935 8.8548 8.8548 8.8804 8.8804
9.7308 9.7308 9.9397 9.9397 10.1764 10.1764 10.2835 10.2835
10.7287 10.7287 11.3398 11.3398 11.3719 11.3719 11.3989 11.3989
12.5766 12.5766 12.7659 12.7659 12.9097 12.9097 12.9727 12.9727
13.0031 13.0031 13.0975 13.0975 13.1336 13.1336 13.3019 13.3019
14.1643 14.1643 14.7222 14.7222 15.1717 15.1717 15.4790 15.4790
16.4452 16.4452 16.5308 16.5308 17.0594 17.0594 17.3766 17.3766
18.2590 18.2590
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 0.9312 0.9312 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 = 0.2500 0.5774-0.0000 ( 4359 PWs) bands (ev):
-46.1667 -46.1667 -46.1667 -46.1667 -22.0759 -22.0759 -22.0621 -22.0621
-19.6395 -19.6395 -19.6331 -19.6331 -19.5773 -19.5773 -19.5511 -19.5511
4.0002 4.0002 4.1386 4.1386 4.1809 4.1809 4.3907 4.3907
8.0282 8.0282 8.4148 8.4148 8.8023 8.8023 8.8235 8.8235
9.4832 9.4832 9.6551 9.6551 10.0187 10.0187 10.1712 10.1712
10.5061 10.5061 11.1766 11.1766 11.2313 11.2313 11.7407 11.7407
12.6206 12.6206 12.7260 12.7260 12.9335 12.9335 13.0105 13.0105
13.1320 13.1320 13.1732 13.1732 13.3881 13.3881 13.4778 13.4778
13.5955 13.5955 14.5739 14.5739 15.4781 15.4781 15.5492 15.5492
16.0007 16.0007 16.0339 16.0339 17.3183 17.3183 17.9029 17.9029
18.0044 18.0044
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 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 = 0.2500 0.5774 0.0989 ( 4361 PWs) bands (ev):
-46.1668 -46.1668 -46.1667 -46.1667 -22.0759 -22.0759 -22.0621 -22.0621
-19.6395 -19.6395 -19.6331 -19.6331 -19.5773 -19.5773 -19.5511 -19.5511
4.0120 4.0120 4.0796 4.0796 4.2642 4.2642 4.3539 4.3539
8.1450 8.1450 8.3571 8.3571 8.7271 8.7271 8.7333 8.7333
9.5075 9.5075 9.6108 9.6108 10.0406 10.0406 10.2711 10.2711
10.6276 10.6276 11.2987 11.2987 11.3302 11.3302 11.3980 11.3980
12.6255 12.6255 12.6736 12.6736 12.8987 12.8987 12.9906 12.9906
13.1030 13.1030 13.1757 13.1757 13.4364 13.4364 13.5273 13.5273
13.7779 13.7779 14.2585 14.2585 15.6375 15.6375 15.6536 15.6536
15.9855 15.9855 16.0306 16.0306 17.1794 17.1794 17.5002 17.5002
18.4190 18.4191
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 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 15.2071 ev
! total energy = -536.78777418 Ry
Harris-Foulkes estimate = -536.78777418 Ry
estimated scf accuracy < 4.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -97.79487224 Ry
hartree contribution = 105.91990211 Ry
xc contribution = -140.64302211 Ry
ewald contribution = -404.26963063 Ry
smearing contrib. (-TS) = -0.00015131 Ry
convergence has been achieved in 11 iterations
Writing output data file NiMoP2.save
init_run : 1.66s CPU 1.76s WALL ( 1 calls)
electrons : 49.31s CPU 50.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.32s CPU 1.37s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 40.29s CPU 40.92s WALL ( 12 calls)
sum_band : 7.46s CPU 7.55s WALL ( 12 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls)
v_h : 0.00s CPU 0.00s WALL ( 12 calls)
v_xc : 0.04s CPU 0.04s WALL ( 12 calls)
newd : 1.56s CPU 1.59s WALL ( 12 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.17s WALL ( 500 calls)
cegterg : 38.03s CPU 38.62s WALL ( 240 calls)
Called by sum_band:
sum_band:bec : 2.18s CPU 2.19s WALL ( 240 calls)
addusdens : 0.91s CPU 0.91s WALL ( 12 calls)
Called by *egterg:
h_psi : 21.58s CPU 22.07s WALL ( 930 calls)
s_psi : 4.11s CPU 4.03s WALL ( 930 calls)
g_psi : 0.05s CPU 0.04s WALL ( 670 calls)
cdiaghg : 9.75s CPU 9.84s WALL ( 890 calls)
cegterg:over : 1.36s CPU 1.41s WALL ( 670 calls)
cegterg:upda : 1.14s CPU 1.05s WALL ( 670 calls)
cegterg:last : 0.39s CPU 0.40s WALL ( 240 calls)
cdiaghg:chol : 0.59s CPU 0.58s WALL ( 890 calls)
cdiaghg:inve : 0.44s CPU 0.40s WALL ( 890 calls)
cdiaghg:para : 0.72s CPU 0.73s WALL ( 1780 calls)
Called by h_psi:
h_psi:vloc : 15.80s CPU 16.20s WALL ( 930 calls)
h_psi:vnl : 5.73s CPU 5.81s WALL ( 930 calls)
add_vuspsi : 3.20s CPU 3.23s WALL ( 930 calls)
General routines
calbec : 3.49s CPU 3.58s WALL ( 1170 calls)
fft : 0.06s CPU 0.09s WALL ( 366 calls)
ffts : 0.04s CPU 0.01s WALL ( 96 calls)
fftw : 17.55s CPU 18.07s WALL ( 241924 calls)
interpolate : 0.05s CPU 0.04s WALL ( 96 calls)
Parallel routines
fft_scatter : 6.38s CPU 6.86s WALL ( 242386 calls)
PWSCF : 54.94s CPU 56.94s WALL
This run was terminated on: 20:53:15 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=