Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:13
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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 63 37 10 4335 1955 286
Max 64 38 11 4342 1980 297
Sum 2275 1345 379 156157 70747 10403
bravais-lattice index = 14
lattice parameter (alat) = 10.9264 a.u.
unit-cell volume = 1997.1891 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 64.00
number of Kohn-Sham states= 76
kinetic-energy cutoff = 41.0000 Ry
charge density cutoff = 278.0000 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)= 10.926396 celldm(2)= 1.000000 celldm(3)= 1.767900
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 1.767900 )
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 0.565643 )
PseudoPot. # 1 for As read from file:
/users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 91883ac77fc8b4c49e33555c42516b17
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 1209 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for K read from file:
/users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1165 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
As 5.00 74.92160 As( 1.00)
K 9.00 39.09830 K( 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 ) ( -0.8839502 )
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 ) ( 0.8839502 )
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 ) ( -0.8839502 )
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 ) ( -0.8839502 )
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 ) ( 0.8839502 )
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 ) ( 0.8839502 )
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 ) ( 0.8839502 )
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 ) ( -0.8839502 )
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 ) ( 0.8839502 )
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 ) ( 0.8839502 )
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 ) ( -0.8839502 )
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 ) ( -0.8839502 )
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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.1885476), wk = 0.0416667
k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2886751 0.1885476), wk = 0.2500000
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000
k( 6) = ( 0.0000000 -0.5773503 0.1885476), wk = 0.1250000
k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000
k( 8) = ( 0.2500000 0.4330127 0.1885476), wk = 0.2500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000
k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000
k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000
Dense grid: 156157 G-vectors FFT dimensions: ( 60, 60, 108)
Smooth grid: 70747 G-vectors FFT dimensions: ( 45, 45, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.59 Mb ( 510, 76)
NL pseudopotentials 0.90 Mb ( 255, 232)
Each V/rho on FFT grid 0.16 Mb ( 10800)
Each G-vector array 0.03 Mb ( 4339)
G-vector shells 0.02 Mb ( 2023)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.37 Mb ( 510, 304)
Each subspace H/S matrix 0.09 Mb ( 76, 76)
Each <psi_i|beta_j> matrix 0.54 Mb ( 232, 2, 76)
Arrays for rho mixing 1.32 Mb ( 10800, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 63.88655, renormalised to 64.00000
Starting wfc are 112 randomized atomic wfcs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 34.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
total cpu time spent up to now is 5.7 secs
total energy = -393.30359252 Ry
Harris-Foulkes estimate = -393.96984279 Ry
estimated scf accuracy < 0.92274111 Ry
iteration # 2 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-03, avg # of iterations = 4.5
total cpu time spent up to now is 8.5 secs
total energy = -393.49025127 Ry
Harris-Foulkes estimate = -394.07679637 Ry
estimated scf accuracy < 1.32742393 Ry
iteration # 3 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-03, avg # of iterations = 3.0
total cpu time spent up to now is 10.8 secs
total energy = -393.74500130 Ry
Harris-Foulkes estimate = -393.74707039 Ry
estimated scf accuracy < 0.01111179 Ry
iteration # 4 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-05, avg # of iterations = 10.2
total cpu time spent up to now is 14.5 secs
total energy = -393.74745959 Ry
Harris-Foulkes estimate = -393.74784811 Ry
estimated scf accuracy < 0.00079661 Ry
iteration # 5 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 6.5
total cpu time spent up to now is 17.7 secs
total energy = -393.74754927 Ry
Harris-Foulkes estimate = -393.74756094 Ry
estimated scf accuracy < 0.00002930 Ry
iteration # 6 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.58E-08, avg # of iterations = 2.8
total cpu time spent up to now is 20.1 secs
total energy = -393.74755370 Ry
Harris-Foulkes estimate = -393.74755324 Ry
estimated scf accuracy < 0.00000085 Ry
iteration # 7 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 3.0
total cpu time spent up to now is 22.9 secs
total energy = -393.74755402 Ry
Harris-Foulkes estimate = -393.74755406 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 8 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-10, avg # of iterations = 2.1
total cpu time spent up to now is 25.3 secs
total energy = -393.74755406 Ry
Harris-Foulkes estimate = -393.74755407 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 2.0
total cpu time spent up to now is 27.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8847 PWs) bands (ev):
-27.0883 -27.0883 -27.0538 -27.0538 -27.0531 -27.0531 -27.0186 -27.0186
-26.7117 -26.7117 -26.7114 -26.7114 -10.8425 -10.8425 -10.8152 -10.8152
-10.7730 -10.7730 -10.7035 -10.7035 -10.6029 -10.6029 -10.5974 -10.5974
-10.5433 -10.5433 -10.5010 -10.5010 -10.4759 -10.4759 -10.4450 -10.4450
-10.4245 -10.4245 -10.4019 -10.4019 -10.3838 -10.3838 -10.3401 -10.3401
-10.1803 -10.1803 -10.1542 -10.1542 -10.0905 -10.0905 -10.0769 -10.0769
-4.5200 -4.5200 -4.4130 -4.4130 2.7021 2.7021 3.4968 3.4968
3.6486 3.6486 3.6515 3.6515 3.7614 3.7614 3.7782 3.7782
3.9820 3.9820 6.2985 6.2985 6.7321 6.7321 7.0426 7.0432
7.6243 7.6245 7.6467 7.6468
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 0.9999 0.9999
0.0048 0.0048 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 0.1885 ( 8806 PWs) bands (ev):
-27.0835 -27.0835 -27.0708 -27.0708 -27.0359 -27.0359 -27.0233 -27.0233
-26.7115 -26.7115 -26.7115 -26.7115 -10.8368 -10.8368 -10.8239 -10.8239
-10.7568 -10.7568 -10.7247 -10.7247 -10.5925 -10.5925 -10.5695 -10.5695
-10.5654 -10.5654 -10.5235 -10.5235 -10.4504 -10.4504 -10.4389 -10.4389
-10.4287 -10.4287 -10.4161 -10.4161 -10.3722 -10.3722 -10.3506 -10.3506
-10.1744 -10.1744 -10.1614 -10.1614 -10.0868 -10.0868 -10.0800 -10.0800
-4.4913 -4.4913 -4.4377 -4.4377 2.8030 2.8030 3.1635 3.1635
3.5660 3.5660 3.6194 3.6194 3.6825 3.6825 3.7459 3.7459
4.7535 4.7535 5.7372 5.7372 6.8729 6.8729 7.1748 7.1748
7.1801 7.1801 7.4074 7.4074
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
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 ( 8847 PWs) bands (ev):
-27.0830 -27.0830 -27.0569 -27.0569 -27.0492 -27.0492 -27.0230 -27.0230
-26.7124 -26.7124 -26.7121 -26.7121 -10.8444 -10.8444 -10.8197 -10.8197
-10.7883 -10.7883 -10.7339 -10.7339 -10.6070 -10.6070 -10.5884 -10.5884
-10.5684 -10.5684 -10.5254 -10.5254 -10.4872 -10.4872 -10.4396 -10.4396
-10.4102 -10.4102 -10.3832 -10.3832 -10.3513 -10.3513 -10.3294 -10.3294
-10.1696 -10.1696 -10.1623 -10.1623 -10.0898 -10.0898 -10.0837 -10.0837
-4.4507 -4.4507 -4.3764 -4.3764 2.9284 2.9284 2.9617 2.9617
3.2826 3.2826 3.6262 3.6262 3.7578 3.7578 3.7655 3.7655
5.0827 5.0827 5.9575 5.9575 6.6195 6.6195 7.1567 7.1567
7.2051 7.2051 7.3178 7.3179
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
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 0.1885 ( 8842 PWs) bands (ev):
-27.0790 -27.0790 -27.0683 -27.0683 -27.0376 -27.0376 -27.0270 -27.0270
-26.7123 -26.7123 -26.7122 -26.7122 -10.8384 -10.8384 -10.8267 -10.8267
-10.7740 -10.7740 -10.7476 -10.7476 -10.6079 -10.6079 -10.5902 -10.5902
-10.5593 -10.5593 -10.5341 -10.5341 -10.4734 -10.4734 -10.4509 -10.4509
-10.4014 -10.4014 -10.3849 -10.3849 -10.3509 -10.3509 -10.3389 -10.3389
-10.1677 -10.1677 -10.1641 -10.1641 -10.0878 -10.0878 -10.0847 -10.0847
-4.4301 -4.4301 -4.3929 -4.3929 2.8630 2.8630 2.9026 2.9026
3.4293 3.4293 3.5944 3.5944 3.7231 3.7231 3.7463 3.7463
5.3078 5.3078 5.7286 5.7286 6.8297 6.8297 7.1069 7.1069
7.2210 7.2210 7.2873 7.4428
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
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 ( 8844 PWs) bands (ev):
-27.0749 -27.0749 -27.0633 -27.0633 -27.0419 -27.0419 -27.0302 -27.0302
-26.7132 -26.7132 -26.7128 -26.7128 -10.8413 -10.8413 -10.8390 -10.8390
-10.7986 -10.7986 -10.7474 -10.7474 -10.6212 -10.6212 -10.6131 -10.6131
-10.5585 -10.5585 -10.5332 -10.5332 -10.5068 -10.5068 -10.4373 -10.4373
-10.3775 -10.3775 -10.3732 -10.3732 -10.3329 -10.3329 -10.3269 -10.3269
-10.1651 -10.1651 -10.1633 -10.1633 -10.0918 -10.0918 -10.0843 -10.0843
-4.3747 -4.3747 -4.3488 -4.3488 2.8221 2.8221 2.9265 2.9265
3.2912 3.2912 3.6062 3.6062 3.7695 3.7695 3.8039 3.8039
5.5630 5.5630 5.6333 5.6333 6.3592 6.3592 6.9397 6.9397
6.9799 6.9799 7.2722 7.8957
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 0.9996 0.9996
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 0.1885 ( 8864 PWs) bands (ev):
-27.0727 -27.0727 -27.0672 -27.0672 -27.0381 -27.0381 -27.0325 -27.0325
-26.7131 -26.7131 -26.7129 -26.7129 -10.8384 -10.8384 -10.8353 -10.8353
-10.7887 -10.7887 -10.7621 -10.7621 -10.6255 -10.6255 -10.6027 -10.6027
-10.5724 -10.5724 -10.5485 -10.5485 -10.4748 -10.4748 -10.4465 -10.4465
-10.3769 -10.3769 -10.3686 -10.3686 -10.3368 -10.3368 -10.3307 -10.3307
-10.1649 -10.1649 -10.1640 -10.1640 -10.0895 -10.0895 -10.0859 -10.0859
-4.3660 -4.3660 -4.3531 -4.3531 2.7698 2.7698 2.8241 2.8241
3.4517 3.4517 3.6177 3.6177 3.7797 3.7797 3.7974 3.7974
5.4305 5.4305 5.5590 5.5590 6.7115 6.7115 6.8513 6.8513
7.2003 7.2004 7.3203 7.3203
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 0.9999 0.9999 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 0.4330-0.0000 ( 8869 PWs) bands (ev):
-27.0750 -27.0750 -27.0633 -27.0633 -27.0419 -27.0419 -27.0302 -27.0302
-26.7132 -26.7132 -26.7128 -26.7128 -10.8455 -10.8455 -10.8387 -10.8387
-10.7851 -10.7851 -10.7528 -10.7528 -10.6650 -10.6650 -10.5650 -10.5650
-10.5633 -10.5633 -10.5222 -10.5222 -10.4919 -10.4919 -10.4765 -10.4765
-10.3894 -10.3894 -10.3509 -10.3509 -10.3399 -10.3399 -10.3191 -10.3191
-10.1742 -10.1742 -10.1531 -10.1531 -10.0927 -10.0927 -10.0860 -10.0860
-4.3777 -4.3777 -4.3476 -4.3476 2.9280 2.9280 3.1117 3.1117
3.2917 3.2917 3.5068 3.5068 3.5478 3.5478 3.6655 3.6655
5.6751 5.6751 5.7063 5.7063 6.6075 6.6075 6.7260 6.7260
6.9508 6.9508 7.3007 7.3007
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
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 0.1885 ( 8860 PWs) bands (ev):
-27.0727 -27.0727 -27.0671 -27.0671 -27.0381 -27.0381 -27.0325 -27.0325
-26.7131 -26.7131 -26.7129 -26.7129 -10.8398 -10.8398 -10.8326 -10.8326
-10.7827 -10.7827 -10.7664 -10.7664 -10.6526 -10.6526 -10.6067 -10.6067
-10.5524 -10.5524 -10.5144 -10.5144 -10.4930 -10.4930 -10.4540 -10.4540
-10.3872 -10.3872 -10.3628 -10.3628 -10.3435 -10.3435 -10.3188 -10.3188
-10.1736 -10.1736 -10.1531 -10.1531 -10.0924 -10.0924 -10.0859 -10.0859
-4.3680 -4.3680 -4.3529 -4.3529 2.9011 2.9011 2.9476 2.9476
3.3705 3.3705 3.4238 3.4238 3.6748 3.6748 3.7803 3.7803
5.6131 5.6131 5.6315 5.6315 6.4564 6.4564 6.6824 6.6824
7.2764 7.2764 7.4903 7.4903
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 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
the Fermi energy is 3.9094 ev
! total energy = -393.74755407 Ry
Harris-Foulkes estimate = -393.74755407 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -158.90262248 Ry
hartree contribution = 94.19636331 Ry
xc contribution = -90.57766632 Ry
ewald contribution = -238.46362537 Ry
smearing contrib. (-TS) = -0.00000320 Ry
convergence has been achieved in 9 iterations
Writing output data file K3As.save
init_run : 1.30s CPU 1.42s WALL ( 1 calls)
electrons : 23.70s CPU 24.81s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.91s CPU 0.94s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 19.11s CPU 19.31s WALL ( 9 calls)
sum_band : 3.40s CPU 3.74s WALL ( 9 calls)
v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls)
v_h : 0.01s CPU 0.01s WALL ( 10 calls)
v_xc : 0.07s CPU 0.07s WALL ( 10 calls)
newd : 1.11s CPU 1.49s WALL ( 10 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.08s WALL ( 152 calls)
cegterg : 17.92s CPU 18.12s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.49s CPU 0.50s WALL ( 72 calls)
addusdens : 0.53s CPU 0.86s WALL ( 9 calls)
Called by *egterg:
h_psi : 11.69s CPU 11.77s WALL ( 391 calls)
s_psi : 1.03s CPU 1.01s WALL ( 391 calls)
g_psi : 0.02s CPU 0.03s WALL ( 311 calls)
cdiaghg : 3.95s CPU 3.92s WALL ( 383 calls)
cegterg:over : 0.70s CPU 0.72s WALL ( 311 calls)
cegterg:upda : 0.60s CPU 0.66s WALL ( 311 calls)
cegterg:last : 0.17s CPU 0.22s WALL ( 72 calls)
cdiaghg:chol : 0.24s CPU 0.23s WALL ( 383 calls)
cdiaghg:inve : 0.14s CPU 0.16s WALL ( 383 calls)
cdiaghg:para : 0.21s CPU 0.28s WALL ( 766 calls)
Called by h_psi:
h_psi:vloc : 9.66s CPU 9.78s WALL ( 391 calls)
h_psi:vnl : 1.98s CPU 1.94s WALL ( 391 calls)
add_vuspsi : 0.95s CPU 1.04s WALL ( 391 calls)
General routines
calbec : 1.37s CPU 1.21s WALL ( 463 calls)
fft : 0.15s CPU 0.15s WALL ( 294 calls)
ffts : 0.02s CPU 0.02s WALL ( 76 calls)
fftw : 10.57s CPU 10.84s WALL ( 70844 calls)
interpolate : 0.06s CPU 0.06s WALL ( 76 calls)
Parallel routines
fft_scatter : 3.44s CPU 3.59s WALL ( 71214 calls)
PWSCF : 27.18s CPU 29.25s WALL
This run was terminated on: 19:36:43 27Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=