Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59: 2
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized
file Ga.rel-pbe-dnl-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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 13 10 2 1417 878 116
Max 14 11 3 1442 910 155
Sum 967 721 199 102501 64455 9979
bravais-lattice index = 14
lattice parameter (alat) = 7.6723 a.u.
unit-cell volume = 1633.8222 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 76.00
number of Kohn-Sham states= 92
kinetic-energy cutoff = 44.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.672288 celldm(2)= 1.000000 celldm(3)= 4.177337
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 4.177337 )
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 0.239387 )
PseudoPot. # 1 for Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1245 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 Ga read from file:
/users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: a45069c11dc40ba088a6a50723da268c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1205 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
Te 6.00 127.60000 Te( 1.00)
Ga 13.00 69.72300 Ga( 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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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 ) ( 2.0886687 )
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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.0797956), wk = 0.0266667
k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000
k( 4) = ( 0.0000000 0.2309401 0.0797956), wk = 0.1600000
k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000
k( 6) = ( 0.0000000 0.4618802 0.0797956), wk = 0.1600000
k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000
k( 8) = ( 0.2000000 0.3464102 0.0797956), wk = 0.1600000
k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000
k( 10) = ( 0.2000000 0.5773503 0.0797956), wk = 0.1600000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667
k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000
k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000
k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000
k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000
k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000
k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000
k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000
Dense grid: 102501 G-vectors FFT dimensions: ( 40, 40, 160)
Smooth grid: 64455 G-vectors FFT dimensions: ( 36, 36, 135)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 224, 92)
NL pseudopotentials 0.46 Mb ( 112, 272)
Each V/rho on FFT grid 0.07 Mb ( 4800)
Each G-vector array 0.01 Mb ( 1424)
G-vector shells 0.01 Mb ( 719)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.26 Mb ( 224, 368)
Each subspace H/S matrix 0.06 Mb ( 61, 61)
Each <psi_i|beta_j> matrix 0.76 Mb ( 272, 2, 92)
Arrays for rho mixing 0.59 Mb ( 4800, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 75.98828, renormalised to 76.00000
Starting wfc are 104 randomized atomic wfcs
total cpu time spent up to now is 3.4 secs
per-process dynamical memory: 38.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.25E-04, avg # of iterations = 6.0
total cpu time spent up to now is 10.7 secs
total energy = -798.37008539 Ry
Harris-Foulkes estimate = -798.39957777 Ry
estimated scf accuracy < 0.09750524 Ry
iteration # 2 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 3.0
total cpu time spent up to now is 14.4 secs
total energy = -798.37253168 Ry
Harris-Foulkes estimate = -798.39145865 Ry
estimated scf accuracy < 0.03203039 Ry
iteration # 3 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.21E-05, avg # of iterations = 3.0
total cpu time spent up to now is 18.1 secs
total energy = -798.37657819 Ry
Harris-Foulkes estimate = -798.39129057 Ry
estimated scf accuracy < 0.03622736 Ry
iteration # 4 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.21E-05, avg # of iterations = 2.3
total cpu time spent up to now is 21.2 secs
total energy = -798.38383339 Ry
Harris-Foulkes estimate = -798.38542303 Ry
estimated scf accuracy < 0.00384517 Ry
iteration # 5 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.06E-06, avg # of iterations = 2.8
total cpu time spent up to now is 24.7 secs
total energy = -798.38455871 Ry
Harris-Foulkes estimate = -798.38456997 Ry
estimated scf accuracy < 0.00003853 Ry
iteration # 6 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.07E-08, avg # of iterations = 3.9
total cpu time spent up to now is 29.0 secs
total energy = -798.38457605 Ry
Harris-Foulkes estimate = -798.38457565 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 7 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 2.2
total cpu time spent up to now is 32.1 secs
total energy = -798.38457642 Ry
Harris-Foulkes estimate = -798.38457637 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 8 ecut= 44.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-10, avg # of iterations = 2.5
total cpu time spent up to now is 35.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8029 PWs) bands (ev):
-9.4377 -9.4377 -9.4376 -9.4376 -9.4334 -9.4334 -9.4333 -9.4333
-9.4162 -9.4162 -9.4161 -9.4161 -9.3895 -9.3895 -9.3894 -9.3894
-8.9971 -8.9971 -8.9970 -8.9970 -8.9963 -8.9963 -8.9962 -8.9962
-8.9726 -8.9726 -8.9724 -8.9724 -8.9514 -8.9514 -8.9514 -8.9514
-8.9045 -8.9045 -8.9044 -8.9044 -8.8938 -8.8938 -8.8937 -8.8937
-6.9183 -6.9183 -6.7565 -6.7565 -6.7101 -6.7101 -6.5229 -6.5229
-0.3785 -0.3785 0.2082 0.2082 1.2529 1.2529 2.4659 2.4659
4.1613 4.1613 4.2118 4.2118 4.3506 4.3506 4.3994 4.3994
4.7813 4.7813 4.8818 4.8818 4.9253 4.9253 4.9347 4.9347
5.0915 5.0915 6.4998 6.4998 6.5570 6.5570 7.1955 7.1955
7.2976 7.2976 7.4126 7.4126 8.8504 8.8504 8.9347 8.9347
9.0050 9.0050 9.1079 9.1079
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.0000 0.0000
k = 0.0000 0.0000 0.0798 ( 8006 PWs) bands (ev):
-9.4376 -9.4376 -9.4375 -9.4375 -9.4333 -9.4333 -9.4333 -9.4333
-9.4162 -9.4162 -9.4162 -9.4162 -9.3895 -9.3895 -9.3894 -9.3894
-8.9970 -8.9970 -8.9970 -8.9970 -8.9962 -8.9962 -8.9962 -8.9962
-8.9726 -8.9726 -8.9724 -8.9724 -8.9514 -8.9514 -8.9514 -8.9514
-8.9045 -8.9045 -8.9044 -8.9044 -8.8938 -8.8938 -8.8937 -8.8937
-6.8951 -6.8951 -6.8305 -6.8305 -6.6298 -6.6298 -6.5525 -6.5525
-0.2738 -0.2738 -0.0014 -0.0014 1.5810 1.5810 2.1533 2.1533
4.2256 4.2256 4.2272 4.2272 4.3328 4.3328 4.3747 4.3747
4.8006 4.8006 4.8541 4.8541 5.0091 5.0091 5.0690 5.0690
5.1854 5.1854 5.8456 5.8456 7.0305 7.0305 7.2354 7.2354
7.2423 7.2423 7.3716 7.3716 8.8698 8.8698 8.9116 8.9116
9.0272 9.0272 9.0780 9.0780
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.2309-0.0000 ( 8034 PWs) bands (ev):
-9.4471 -9.4471 -9.4469 -9.4469 -9.4399 -9.4399 -9.4397 -9.4397
-9.4150 -9.4150 -9.4150 -9.4150 -9.3903 -9.3903 -9.3901 -9.3901
-9.0153 -9.0153 -9.0150 -9.0150 -8.9951 -8.9951 -8.9949 -8.9949
-8.9789 -8.9789 -8.9788 -8.9788 -8.9474 -8.9474 -8.9474 -8.9474
-8.9161 -8.9161 -8.9158 -8.9158 -8.8795 -8.8795 -8.8793 -8.8793
-6.5297 -6.5297 -6.3803 -6.3803 -6.3307 -6.3307 -6.1591 -6.1591
-0.2503 -0.2503 0.0351 0.0351 1.2921 1.2921 1.4500 1.4500
2.3212 2.3212 2.4839 2.4839 2.8775 2.8775 3.6997 3.6997
3.9110 3.9110 4.0153 4.0153 4.1621 4.1621 4.2537 4.2537
5.1664 5.1664 5.8172 5.8172 7.4837 7.4837 7.6562 7.6562
7.6643 7.6643 7.8810 7.8810 9.5138 9.5138 9.5386 9.5386
9.7235 9.7235 9.7894 9.7898
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.2309 0.0798 ( 8025 PWs) bands (ev):
-9.4470 -9.4470 -9.4469 -9.4469 -9.4398 -9.4398 -9.4397 -9.4397
-9.4150 -9.4150 -9.4150 -9.4150 -9.3903 -9.3903 -9.3901 -9.3901
-9.0152 -9.0152 -9.0150 -9.0150 -8.9950 -8.9950 -8.9949 -8.9949
-8.9789 -8.9789 -8.9788 -8.9788 -8.9474 -8.9474 -8.9474 -8.9474
-8.9160 -8.9160 -8.9159 -8.9159 -8.8795 -8.8795 -8.8794 -8.8794
-6.5079 -6.5079 -6.4474 -6.4474 -6.2580 -6.2580 -6.1865 -6.1865
-0.1874 -0.1874 -0.0462 -0.0462 1.3390 1.3390 1.4163 1.4163
2.3537 2.3537 2.4291 2.4291 3.0696 3.0696 3.4679 3.4679
3.9301 3.9301 3.9978 3.9978 4.1544 4.1544 4.2143 4.2143
5.4087 5.4087 5.7140 5.7140 7.5054 7.5054 7.5915 7.5915
7.7160 7.7160 7.8229 7.8229 9.5134 9.5134 9.5985 9.5985
9.7283 9.7283 9.7844 9.7844
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.4619-0.0000 ( 8078 PWs) bands (ev):
-9.4599 -9.4599 -9.4597 -9.4597 -9.4515 -9.4515 -9.4512 -9.4512
-9.4129 -9.4129 -9.4128 -9.4128 -9.3952 -9.3952 -9.3951 -9.3951
-9.0270 -9.0270 -9.0266 -9.0266 -9.0057 -9.0057 -9.0052 -9.0052
-8.9803 -8.9803 -8.9802 -8.9802 -8.9435 -8.9435 -8.9435 -8.9435
-8.9225 -8.9225 -8.9224 -8.9224 -8.8680 -8.8680 -8.8679 -8.8679
-5.6471 -5.6471 -5.5412 -5.5412 -5.5007 -5.5007 -5.3852 -5.3852
-1.2533 -1.2533 -1.1188 -1.1188 -0.5745 -0.5745 -0.3923 -0.3923
1.8368 1.8368 2.5356 2.5356 2.8197 2.8197 3.2251 3.2251
3.3173 3.3173 3.3755 3.3755 3.5549 3.5549 3.9977 3.9977
4.2401 4.2401 4.6882 4.6882 6.3788 6.3788 7.0226 7.0226
7.0957 7.0957 7.3704 7.3704 8.7345 8.7345 9.1296 9.1296
9.3770 9.3770 9.6279 9.6279
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.1667 0.1667 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 0.4619 0.0798 ( 8077 PWs) bands (ev):
-9.4599 -9.4599 -9.4597 -9.4597 -9.4514 -9.4514 -9.4513 -9.4513
-9.4129 -9.4129 -9.4128 -9.4128 -9.3952 -9.3952 -9.3951 -9.3951
-9.0269 -9.0269 -9.0267 -9.0267 -9.0056 -9.0056 -9.0053 -9.0053
-8.9803 -8.9803 -8.9802 -8.9802 -8.9435 -8.9435 -8.9435 -8.9435
-8.9225 -8.9225 -8.9224 -8.9224 -8.8680 -8.8680 -8.8679 -8.8679
-5.6312 -5.6312 -5.5874 -5.5874 -5.4521 -5.4521 -5.4036 -5.4036
-1.2255 -1.2255 -1.1596 -1.1596 -0.5219 -0.5219 -0.4322 -0.4322
1.9390 1.9390 2.2258 2.2258 3.0697 3.0697 3.1975 3.1975
3.3824 3.3824 3.4447 3.4447 3.5667 3.5667 3.8365 3.8365
4.3249 4.3249 4.5408 4.5408 6.5599 6.5599 6.8750 6.8750
7.1738 7.1738 7.3212 7.3212 8.7976 8.7976 9.0666 9.0666
9.3816 9.3816 9.5930 9.5930
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000 0.3464-0.0000 ( 8046 PWs) bands (ev):
-9.4676 -9.4676 -9.4635 -9.4635 -9.4376 -9.4376 -9.4373 -9.4373
-9.4163 -9.4163 -9.4127 -9.4127 -9.3994 -9.3994 -9.3903 -9.3903
-9.0390 -9.0390 -9.0233 -9.0233 -9.0007 -9.0007 -8.9982 -8.9982
-8.9799 -8.9799 -8.9759 -8.9759 -8.9449 -8.9449 -8.9439 -8.9439
-8.9256 -8.9256 -8.9200 -8.9200 -8.8709 -8.8709 -8.8692 -8.8692
-5.8693 -5.8693 -5.7489 -5.7489 -5.7002 -5.7002 -5.5660 -5.5660
-0.7795 -0.7795 -0.6592 -0.6592 0.0178 0.0178 0.2414 0.2414
1.8313 1.8313 2.2428 2.2428 2.5992 2.5992 2.6851 2.6851
2.7415 2.7415 2.8550 2.8550 3.0010 3.0010 4.0676 4.0676
4.8073 4.8073 5.0460 5.0460 7.5350 7.5350 8.2072 8.2072
8.4169 8.4169 8.6923 8.6923 8.7392 8.7392 9.7596 9.7596
9.8028 9.8030 9.9849 10.0794
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000 0.3464 0.0798 ( 8076 PWs) bands (ev):
-9.4676 -9.4676 -9.4636 -9.4636 -9.4376 -9.4376 -9.4374 -9.4374
-9.4163 -9.4163 -9.4127 -9.4127 -9.3994 -9.3994 -9.3903 -9.3903
-9.0391 -9.0391 -9.0233 -9.0233 -9.0007 -9.0007 -8.9982 -8.9982
-8.9799 -8.9799 -8.9760 -8.9760 -8.9450 -8.9450 -8.9440 -8.9440
-8.9256 -8.9256 -8.9200 -8.9200 -8.8710 -8.8710 -8.8692 -8.8692
-5.8512 -5.8512 -5.8013 -5.8013 -5.6443 -5.6443 -5.5876 -5.5876
-0.7645 -0.7645 -0.6823 -0.6823 0.0583 0.0584 0.2093 0.2093
1.9154 1.9154 2.1320 2.1320 2.4557 2.4557 2.5971 2.5971
2.7643 2.7643 2.9667 2.9667 3.3225 3.3225 3.8350 3.8350
4.8578 4.8578 4.9886 4.9886 7.6964 7.6964 8.1090 8.1090
8.4771 8.4771 8.6411 8.6411 8.8981 8.8981 9.3697 9.3698
9.7888 9.7888 9.8610 9.8610
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000 0.5774-0.0000 ( 8064 PWs) bands (ev):
-9.4776 -9.4776 -9.4743 -9.4743 -9.4371 -9.4371 -9.4337 -9.4337
-9.4181 -9.4181 -9.4099 -9.4099 -9.4077 -9.4077 -9.3902 -9.3902
-9.0488 -9.0488 -9.0292 -9.0292 -9.0046 -9.0046 -9.0036 -9.0036
-8.9756 -8.9756 -8.9729 -8.9729 -8.9441 -8.9441 -8.9415 -8.9415
-8.9307 -8.9307 -8.9216 -8.9216 -8.8669 -8.8669 -8.8645 -8.8645
-5.2569 -5.2569 -5.1811 -5.1811 -5.1790 -5.1790 -5.1007 -5.1007
-1.5410 -1.5410 -1.4132 -1.4132 -0.8620 -0.8620 -0.6897 -0.6897
1.5622 1.5622 1.8300 1.8300 1.9340 1.9340 2.2687 2.2687
2.6772 2.6772 3.3023 3.3023 3.5019 3.5019 3.7432 3.7432
4.0430 4.0430 4.3911 4.3911 7.1562 7.1562 7.7831 7.7831
7.8900 7.8900 8.3361 8.3361 9.2465 9.2465 9.5202 9.5202
9.6017 9.6018 9.9847 9.9848
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000 0.5774 0.0798 ( 8059 PWs) bands (ev):
-9.4776 -9.4776 -9.4743 -9.4743 -9.4371 -9.4371 -9.4337 -9.4337
-9.4181 -9.4181 -9.4099 -9.4099 -9.4077 -9.4077 -9.3902 -9.3902
-9.0488 -9.0488 -9.0292 -9.0292 -9.0046 -9.0046 -9.0036 -9.0036
-8.9756 -8.9756 -8.9729 -8.9729 -8.9441 -8.9441 -8.9415 -8.9415
-8.9307 -8.9307 -8.9216 -8.9216 -8.8669 -8.8669 -8.8645 -8.8645
-5.2468 -5.2468 -5.2188 -5.2188 -5.1407 -5.1407 -5.1115 -5.1115
-1.5325 -1.5325 -1.4256 -1.4256 -0.8489 -0.8489 -0.6997 -0.6997
1.5690 1.5690 1.7857 1.7857 1.9944 1.9944 2.2492 2.2492
2.7692 2.7692 3.0332 3.0332 3.6281 3.6281 3.8296 3.8296
4.0667 4.0667 4.3355 4.3355 7.2481 7.2481 7.6399 7.6399
7.9307 7.9307 8.1884 8.1884 9.3366 9.3366 9.3755 9.3755
9.8894 9.8895 9.9782 9.9782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
the Fermi energy is 6.3569 ev
! total energy = -798.38457646 Ry
Harris-Foulkes estimate = -798.38457645 Ry
estimated scf accuracy < 4.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -578.00132396 Ry
hartree contribution = 351.08845592 Ry
xc contribution = -240.51003053 Ry
ewald contribution = -330.96160579 Ry
smearing contrib. (-TS) = -0.00007210 Ry
convergence has been achieved in 8 iterations
Writing output data file GaTe.save
init_run : 1.23s CPU 1.30s WALL ( 1 calls)
electrons : 31.50s CPU 31.91s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.96s CPU 0.98s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 26.52s CPU 26.81s WALL ( 9 calls)
sum_band : 4.06s CPU 4.13s WALL ( 9 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.04s CPU 0.04s WALL ( 9 calls)
newd : 0.90s CPU 0.93s WALL ( 9 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 190 calls)
cegterg : 25.74s CPU 25.98s WALL ( 90 calls)
Called by sum_band:
sum_band:bec : 0.82s CPU 0.82s WALL ( 90 calls)
addusdens : 0.35s CPU 0.36s WALL ( 9 calls)
Called by *egterg:
h_psi : 15.25s CPU 15.54s WALL ( 389 calls)
s_psi : 1.84s CPU 1.81s WALL ( 389 calls)
g_psi : 0.02s CPU 0.02s WALL ( 289 calls)
cdiaghg : 7.04s CPU 7.10s WALL ( 369 calls)
cegterg:over : 1.00s CPU 1.00s WALL ( 289 calls)
cegterg:upda : 0.62s CPU 0.59s WALL ( 289 calls)
cegterg:last : 0.26s CPU 0.24s WALL ( 90 calls)
cdiaghg:chol : 0.30s CPU 0.30s WALL ( 369 calls)
cdiaghg:inve : 0.22s CPU 0.21s WALL ( 369 calls)
cdiaghg:para : 0.45s CPU 0.45s WALL ( 738 calls)
Called by h_psi:
h_psi:vloc : 12.52s CPU 12.77s WALL ( 389 calls)
h_psi:vnl : 2.71s CPU 2.75s WALL ( 389 calls)
add_vuspsi : 1.41s CPU 1.43s WALL ( 389 calls)
General routines
calbec : 1.78s CPU 1.79s WALL ( 479 calls)
fft : 0.10s CPU 0.10s WALL ( 273 calls)
ffts : 0.02s CPU 0.02s WALL ( 72 calls)
fftw : 14.21s CPU 14.52s WALL ( 107788 calls)
interpolate : 0.05s CPU 0.04s WALL ( 72 calls)
Parallel routines
fft_scatter : 9.86s CPU 10.01s WALL ( 108133 calls)
PWSCF : 36.49s CPU 37.76s WALL
This run was terminated on: 20:59:40 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=