Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:42:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 54 33 9 3128 1483 223
Max 55 34 10 3137 1508 228
Sum 1969 1201 349 112717 53791 8147
bravais-lattice index = 14
lattice parameter (alat) = 8.6153 a.u.
unit-cell volume = 879.8017 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 40.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 59.0000 Ry
charge density cutoff = 386.0000 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)= 8.615261 celldm(2)= 1.000000 celldm(3)= 1.588726
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 1.588726 )
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 0.629435 )
PseudoPot. # 1 for Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
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 1243 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 Mg read from file:
/users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 99618f2d1dea131ec68d28ce241ef835
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 1129 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Sb 5.00 121.76000 Sb( 1.00)
Mg 10.00 24.30500 Mg( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 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 inv. 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 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.2098118), wk = 0.0185185
k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1924501 0.2098118), wk = 0.0555556
k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3849002 0.2098118), wk = 0.0555556
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5773503 0.2098118), wk = 0.0555556
k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.2886751 0.2098118), wk = 0.1111111
k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.4811252 0.2098118), wk = 0.1111111
k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.5773503 0.2098118), wk = 0.0370370
k( 15) = ( 0.0000000 0.1924501 -0.2098118), wk = 0.0555556
k( 16) = ( 0.0000000 0.3849002 -0.2098118), wk = 0.0555556
k( 17) = ( -0.1666667 0.4811252 -0.2098118), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111
k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556
k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556
k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111
Dense grid: 112717 G-vectors FFT dimensions: ( 54, 54, 90)
Smooth grid: 53791 G-vectors FFT dimensions: ( 45, 45, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.28 Mb ( 384, 48)
NL pseudopotentials 0.32 Mb ( 192, 110)
Each V/rho on FFT grid 0.13 Mb ( 8748)
Each G-vector array 0.02 Mb ( 3133)
G-vector shells 0.01 Mb ( 1456)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.12 Mb ( 384, 192)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.16 Mb ( 110, 2, 48)
Arrays for rho mixing 1.07 Mb ( 8748, 8)
Check: negative/imaginary core charge= -0.000008 0.000000
Initial potential from superposition of free atoms
starting charge 39.99606, renormalised to 40.00000
Starting wfc are 46 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 28.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.96E-04, avg # of iterations = 2.8
total cpu time spent up to now is 6.5 secs
total energy = -420.07415530 Ry
Harris-Foulkes estimate = -420.13618078 Ry
estimated scf accuracy < 0.12259624 Ry
iteration # 2 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.06E-04, avg # of iterations = 3.9
total cpu time spent up to now is 8.7 secs
total energy = -420.09975539 Ry
Harris-Foulkes estimate = -420.10836105 Ry
estimated scf accuracy < 0.01603916 Ry
iteration # 3 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.01E-05, avg # of iterations = 4.1
total cpu time spent up to now is 10.9 secs
total energy = -420.10342189 Ry
Harris-Foulkes estimate = -420.10342502 Ry
estimated scf accuracy < 0.00075637 Ry
iteration # 4 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-06, avg # of iterations = 7.3
total cpu time spent up to now is 13.6 secs
total energy = -420.10350082 Ry
Harris-Foulkes estimate = -420.10351537 Ry
estimated scf accuracy < 0.00003080 Ry
iteration # 5 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.70E-08, avg # of iterations = 3.2
total cpu time spent up to now is 15.8 secs
total energy = -420.10351082 Ry
Harris-Foulkes estimate = -420.10351542 Ry
estimated scf accuracy < 0.00001372 Ry
iteration # 6 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.43E-08, avg # of iterations = 2.1
total cpu time spent up to now is 17.6 secs
total energy = -420.10351331 Ry
Harris-Foulkes estimate = -420.10351325 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.37E-10, avg # of iterations = 3.6
total cpu time spent up to now is 19.9 secs
total energy = -420.10351337 Ry
Harris-Foulkes estimate = -420.10351338 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 8 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.08E-11, avg # of iterations = 2.6
total cpu time spent up to now is 21.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6741 PWs) bands (ev):
-71.2575 -71.2575 -70.5421 -70.5421 -70.5411 -70.5411 -38.1968 -38.1968
-37.9099 -37.9099 -37.9064 -37.9064 -37.4850 -37.4850 -37.4803 -37.4803
-37.1977 -37.1977 -37.1968 -37.1968 -37.1929 -37.1929 -37.1917 -37.1917
-4.5854 -4.5854 -3.3499 -3.3499 0.7960 0.7960 4.4366 4.4366
4.8139 4.8139 4.9746 4.9746 5.5395 5.5395 5.8560 5.8560
6.8883 6.8883 6.9935 6.9935 8.7729 8.7729 8.7750 8.7750
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 0.9684 0.9684
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2098 ( 6754 PWs) bands (ev):
-71.2575 -71.2575 -70.5421 -70.5421 -70.5411 -70.5411 -38.1968 -38.1968
-37.9099 -37.9099 -37.9065 -37.9065 -37.4851 -37.4851 -37.4803 -37.4803
-37.1977 -37.1977 -37.1968 -37.1968 -37.1930 -37.1930 -37.1917 -37.1917
-4.3585 -4.3585 -3.7543 -3.7543 1.7201 1.7201 3.7548 3.7548
4.5950 4.5950 4.9664 4.9664 4.9814 4.9814 5.3571 5.3571
7.2795 7.2795 7.7806 7.7806 8.5051 8.5051 8.5103 8.5103
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1925-0.0000 ( 6742 PWs) bands (ev):
-71.2575 -71.2575 -70.5420 -70.5420 -70.5412 -70.5412 -38.1968 -38.1968
-37.9099 -37.9099 -37.9065 -37.9065 -37.4848 -37.4848 -37.4807 -37.4807
-37.1977 -37.1977 -37.1967 -37.1967 -37.1930 -37.1930 -37.1918 -37.1918
-4.3940 -4.3940 -3.2385 -3.2385 1.0337 1.0337 3.2146 3.2146
3.9349 3.9349 4.2477 4.2477 5.1661 5.1661 5.5814 5.5814
7.3963 7.3963 7.9660 7.9660 8.6799 8.6799 9.1220 9.1798
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1925 0.2098 ( 6764 PWs) bands (ev):
-71.2575 -71.2575 -70.5420 -70.5420 -70.5412 -70.5412 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4848 -37.4848 -37.4807 -37.4807
-37.1978 -37.1978 -37.1968 -37.1968 -37.1931 -37.1931 -37.1918 -37.1918
-4.1758 -4.1758 -3.6093 -3.6093 1.8243 1.8243 3.1328 3.1328
3.6206 3.6206 4.3636 4.3636 4.6421 4.6421 5.0447 5.0447
7.4288 7.4288 8.0904 8.0904 8.7571 8.7571 8.9444 8.9445
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 6744 PWs) bands (ev):
-71.2575 -71.2575 -70.5419 -70.5419 -70.5413 -70.5413 -38.1969 -38.1969
-37.9099 -37.9099 -37.9066 -37.9066 -37.4842 -37.4842 -37.4815 -37.4815
-37.1979 -37.1979 -37.1966 -37.1966 -37.1933 -37.1933 -37.1918 -37.1918
-3.8912 -3.8912 -3.0405 -3.0405 1.5261 1.5261 1.8335 1.8335
2.5439 2.5439 3.6422 3.6422 4.4502 4.4502 4.9898 4.9898
6.4600 6.4600 7.8581 7.8581 8.1792 8.1792 8.7917 8.7917
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.2098 ( 6736 PWs) bands (ev):
-71.2575 -71.2575 -70.5419 -70.5419 -70.5413 -70.5413 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4842 -37.4842 -37.4815 -37.4815
-37.1979 -37.1979 -37.1966 -37.1966 -37.1933 -37.1933 -37.1918 -37.1918
-3.7079 -3.7079 -3.2928 -3.2928 1.4807 1.4807 1.7568 1.7568
2.9754 2.9754 3.8669 3.8669 4.4271 4.4271 4.7615 4.7615
6.7378 6.7378 7.0797 7.0797 7.7353 7.7353 9.5048 9.5048
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0000 ( 6708 PWs) bands (ev):
-71.2574 -71.2574 -70.5417 -70.5417 -70.5414 -70.5414 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4836 -37.4836 -37.4821 -37.4821
-37.1980 -37.1980 -37.1965 -37.1965 -37.1935 -37.1935 -37.1918 -37.1918
-3.4712 -3.4712 -3.0503 -3.0503 1.0173 1.0173 1.8779 1.8779
2.5029 2.5029 3.4460 3.4460 3.5099 3.5099 4.8038 4.8038
6.1386 6.1386 7.6981 7.6981 7.8819 7.8819 8.5851 8.5851
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.2098 ( 6714 PWs) bands (ev):
-71.2575 -71.2575 -70.5417 -70.5417 -70.5414 -70.5414 -38.1969 -38.1969
-37.9099 -37.9099 -37.9066 -37.9066 -37.4836 -37.4836 -37.4821 -37.4821
-37.1980 -37.1980 -37.1965 -37.1965 -37.1934 -37.1934 -37.1918 -37.1918
-3.3596 -3.3596 -3.1454 -3.1454 0.7995 0.7995 1.2800 1.2800
3.3665 3.3665 3.7101 3.7101 4.2188 4.2188 4.5150 4.5150
5.9777 5.9777 6.9659 6.9659 7.9701 7.9701 8.5647 8.5647
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
0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2887-0.0000 ( 6745 PWs) bands (ev):
-71.2575 -71.2575 -70.5419 -70.5419 -70.5413 -70.5413 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4844 -37.4844 -37.4812 -37.4812
-37.1979 -37.1979 -37.1966 -37.1966 -37.1933 -37.1933 -37.1918 -37.1918
-4.0431 -4.0431 -3.0788 -3.0788 1.4814 1.4814 2.3631 2.3631
2.5140 2.5140 3.7522 3.7522 4.4532 4.4532 4.9445 4.9445
7.3583 7.3583 8.3630 8.3630 8.4782 8.4782 8.9789 8.9789
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2887 0.2098 ( 6734 PWs) bands (ev):
-71.2575 -71.2575 -70.5419 -70.5419 -70.5413 -70.5413 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4844 -37.4844 -37.4812 -37.4812
-37.1979 -37.1979 -37.1966 -37.1966 -37.1933 -37.1933 -37.1918 -37.1918
-3.8494 -3.8494 -3.3691 -3.3691 1.6803 1.6803 2.2640 2.2640
3.1490 3.1490 3.5222 3.5222 4.0560 4.0560 4.8507 4.8507
7.3447 7.3447 8.1993 8.1993 8.5993 8.5993 8.9014 8.9014
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.4811-0.0000 ( 6731 PWs) bands (ev):
-71.2575 -71.2575 -70.5417 -70.5417 -70.5414 -70.5414 -38.1969 -38.1969
-37.9099 -37.9099 -37.9066 -37.9066 -37.4836 -37.4836 -37.4821 -37.4821
-37.1982 -37.1982 -37.1961 -37.1961 -37.1937 -37.1937 -37.1917 -37.1917
-3.5143 -3.5143 -3.0089 -3.0089 1.3124 1.3124 2.0007 2.0007
2.3783 2.3783 2.8200 2.8200 3.7819 3.7819 4.0494 4.0494
6.5988 6.5988 7.8668 7.8668 9.0024 9.0024 9.5261 9.5261
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.4811 0.2098 ( 6712 PWs) bands (ev):
-71.2574 -71.2574 -70.5417 -70.5417 -70.5414 -70.5414 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4836 -37.4836 -37.4821 -37.4821
-37.1981 -37.1981 -37.1961 -37.1961 -37.1937 -37.1937 -37.1917 -37.1917
-3.3855 -3.3855 -3.1372 -3.1372 1.1953 1.1953 1.4125 1.4125
2.6076 2.6076 3.3403 3.3403 3.7355 3.7355 4.7188 4.7188
7.1137 7.1137 7.7147 7.7147 8.2748 8.2748 8.5400 8.5400
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 6738 PWs) bands (ev):
-71.2575 -71.2575 -70.5416 -70.5416 -70.5416 -70.5416 -38.1969 -38.1969
-37.9099 -37.9099 -37.9066 -37.9066 -37.4830 -37.4830 -37.4828 -37.4828
-37.1984 -37.1984 -37.1956 -37.1956 -37.1943 -37.1943 -37.1916 -37.1916
-3.1506 -3.1506 -3.1489 -3.1489 1.3523 1.3523 1.9653 1.9653
2.1827 2.1827 3.0513 3.0513 3.1972 3.1972 3.2948 3.2948
5.9843 5.9843 9.8753 9.8753 9.9706 9.9706 10.1524 10.1524
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
0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.2098 ( 6753 PWs) bands (ev):
-71.2575 -71.2575 -70.5416 -70.5416 -70.5416 -70.5416 -38.1969 -38.1969
-37.9100 -37.9100 -37.9066 -37.9066 -37.4830 -37.4830 -37.4829 -37.4829
-37.1984 -37.1984 -37.1956 -37.1956 -37.1943 -37.1943 -37.1916 -37.1916
-3.1313 -3.1313 -3.1304 -3.1304 1.4413 1.4413 1.5274 1.5274
1.6350 1.6350 2.5807 2.5807 4.2773 4.2773 4.3609 4.3609
7.1716 7.1716 8.0754 8.0754 8.1044 8.1044 9.3686 9.3686
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1925-0.2098 ( 6764 PWs) bands (ev):
-71.2575 -71.2575 -70.5420 -70.5420 -70.5412 -70.5412 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4848 -37.4848 -37.4807 -37.4807
-37.1978 -37.1978 -37.1968 -37.1968 -37.1930 -37.1930 -37.1918 -37.1918
-4.1771 -4.1771 -3.6073 -3.6073 1.7819 1.7819 3.2319 3.2319
3.6261 3.6261 4.4090 4.4090 4.6295 4.6295 4.9512 4.9512
7.0461 7.0461 8.2611 8.2611 8.8235 8.8235 9.3748 9.3748
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.2098 ( 6736 PWs) bands (ev):
-71.2575 -71.2575 -70.5419 -70.5419 -70.5413 -70.5413 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4842 -37.4842 -37.4815 -37.4815
-37.1979 -37.1979 -37.1966 -37.1966 -37.1933 -37.1933 -37.1918 -37.1918
-3.7171 -3.7171 -3.2789 -3.2789 1.2448 1.2448 1.9996 1.9996
3.1234 3.1234 3.8845 3.8845 4.3918 4.3918 4.6598 4.6598
6.0070 6.0070 7.5622 7.5622 8.2842 8.2842 9.2060 9.2060
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
0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.4811-0.2098 ( 6712 PWs) bands (ev):
-71.2574 -71.2574 -70.5417 -70.5417 -70.5414 -70.5414 -38.1969 -38.1969
-37.9099 -37.9099 -37.9065 -37.9065 -37.4836 -37.4836 -37.4821 -37.4821
-37.1981 -37.1981 -37.1961 -37.1961 -37.1937 -37.1937 -37.1917 -37.1917
-3.3935 -3.3935 -3.1267 -3.1267 1.0573 1.0573 1.5667 1.5667
2.6232 2.6232 3.3378 3.3378 3.7342 3.7342 4.6890 4.6890
6.7958 6.7958 8.0940 8.0940 8.3008 8.3008 8.8458 8.8458
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 5.9026 ev
! total energy = -420.10351338 Ry
Harris-Foulkes estimate = -420.10351338 Ry
estimated scf accuracy < 2.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -342.28744294 Ry
hartree contribution = 169.52391903 Ry
xc contribution = -77.31839828 Ry
ewald contribution = -170.02158462 Ry
smearing contrib. (-TS) = -0.00000657 Ry
convergence has been achieved in 8 iterations
Writing output data file Mg3Sb2.save
init_run : 0.88s CPU 0.94s WALL ( 1 calls)
electrons : 19.33s CPU 19.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.51s CPU 0.53s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 15.87s CPU 16.09s WALL ( 9 calls)
sum_band : 2.87s CPU 2.91s WALL ( 9 calls)
v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls)
v_h : 0.01s CPU 0.00s WALL ( 9 calls)
v_xc : 0.05s CPU 0.05s WALL ( 9 calls)
newd : 0.52s CPU 0.55s WALL ( 9 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.05s WALL ( 323 calls)
cegterg : 15.14s CPU 15.29s WALL ( 153 calls)
Called by sum_band:
sum_band:bec : 0.38s CPU 0.37s WALL ( 153 calls)
addusdens : 0.44s CPU 0.46s WALL ( 9 calls)
Called by *egterg:
h_psi : 9.81s CPU 9.92s WALL ( 766 calls)
s_psi : 0.40s CPU 0.41s WALL ( 766 calls)
g_psi : 0.03s CPU 0.03s WALL ( 596 calls)
cdiaghg : 3.63s CPU 3.64s WALL ( 732 calls)
cegterg:over : 0.48s CPU 0.48s WALL ( 596 calls)
cegterg:upda : 0.50s CPU 0.53s WALL ( 596 calls)
cegterg:last : 0.16s CPU 0.16s WALL ( 153 calls)
cdiaghg:chol : 0.18s CPU 0.22s WALL ( 732 calls)
cdiaghg:inve : 0.13s CPU 0.13s WALL ( 732 calls)
cdiaghg:para : 0.21s CPU 0.20s WALL ( 1464 calls)
Called by h_psi:
h_psi:vloc : 8.71s CPU 8.83s WALL ( 766 calls)
h_psi:vnl : 1.06s CPU 1.04s WALL ( 766 calls)
add_vuspsi : 0.55s CPU 0.48s WALL ( 766 calls)
General routines
calbec : 0.66s CPU 0.73s WALL ( 919 calls)
fft : 0.11s CPU 0.11s WALL ( 273 calls)
ffts : 0.02s CPU 0.02s WALL ( 72 calls)
fftw : 9.66s CPU 9.78s WALL ( 91592 calls)
interpolate : 0.04s CPU 0.05s WALL ( 72 calls)
Parallel routines
fft_scatter : 3.17s CPU 3.32s WALL ( 91937 calls)
PWSCF : 22.43s CPU 24.06s WALL
This run was terminated on: 20:42:57 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=