Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:47:42
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 & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group 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 43 26 7 2225 1080 163
Max 44 27 8 2231 1111 172
Sum 1555 955 283 80207 39427 6003
bravais-lattice index = 14
lattice parameter (alat) = 8.3883 a.u.
unit-cell volume = 824.9035 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 40
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 321.0000 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)= 8.388305 celldm(2)= 1.000000 celldm(3)= 1.613801
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 1.613801 )
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 0.619655 )
PseudoPot. # 1 for H read from file:
/users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF
MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for N read from file:
/users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
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 1085 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. # 3 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 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
H 1.00 1.00790 H( 1.00)
N 5.00 14.00670 N( 1.00)
F 7.00 18.99840 F( 1.00)
12 Sym. Ops. (no inversion) found ( 6 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 ) ( -0.8069004 )
isym = 3 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 )
isym = 4 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 )
isym = 5 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 0 1 0 )
( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 )
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. 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 ) ( -0.8069004 )
isym = 10 inv. 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 ) ( -0.8069004 )
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 C_6v (6mm)
there are 9 classes and 3 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d
-C2 -3s_v -3s_d
G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00
G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00
G_9 2.00 -2.00 0.00 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 3 4
60 deg rotation - cryst. axis [0,0,1]
-2C6 -3 -4
60 deg rotation - cryst. axis [0,0,1] E
2C3 5 6
120 deg rotation - cryst. axis [0,0,1]
-2C3 -5 -6
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 7 -7 9 10 -10 -9
inv. 180 deg rotation - cart. axis [0,1,0]
3s_d-3s_d 8 -8 12 -11 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020
k( 2) = ( 0.0000000 0.0000000 0.1549138), wk = 0.0102041
k( 3) = ( 0.0000000 0.0000000 -0.3098276), wk = 0.0051020
k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122
k( 5) = ( 0.0000000 0.1649572 0.1549138), wk = 0.0612245
k( 6) = ( 0.0000000 0.1649572 -0.3098276), wk = 0.0306122
k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122
k( 8) = ( 0.0000000 0.3299144 0.1549138), wk = 0.0612245
k( 9) = ( 0.0000000 0.3299144 -0.3098276), wk = 0.0306122
k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122
k( 11) = ( 0.0000000 0.4948717 0.1549138), wk = 0.0612245
k( 12) = ( 0.0000000 0.4948717 -0.3098276), wk = 0.0306122
k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122
k( 14) = ( 0.1428571 0.2474358 0.1549138), wk = 0.0612245
k( 15) = ( 0.1428571 0.2474358 -0.3098276), wk = 0.0306122
k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245
k( 17) = ( 0.1428571 0.4123930 0.1549138), wk = 0.1224490
k( 18) = ( 0.1428571 0.4123930 -0.3098276), wk = 0.0612245
k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122
k( 20) = ( 0.1428571 0.5773503 0.1549138), wk = 0.0612245
k( 21) = ( 0.1428571 0.5773503 -0.3098276), wk = 0.0306122
k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122
k( 23) = ( 0.2857143 0.4948717 0.1549138), wk = 0.0612245
k( 24) = ( 0.2857143 0.4948717 -0.3098276), wk = 0.0306122
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020
k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122
k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245
k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122
k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122
k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245
k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122
k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122
k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245
k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122
k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122
k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245
k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122
k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245
k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490
k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245
k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122
k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245
k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122
k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122
k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245
k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122
Dense grid: 80207 G-vectors FFT dimensions: ( 48, 48, 80)
Smooth grid: 39427 G-vectors FFT dimensions: ( 40, 40, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.17 Mb ( 276, 40)
NL pseudopotentials 0.15 Mb ( 138, 72)
Each V/rho on FFT grid 0.11 Mb ( 6912)
Each G-vector array 0.02 Mb ( 2230)
G-vector shells 0.01 Mb ( 1113)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.67 Mb ( 276, 160)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.09 Mb ( 72, 2, 40)
Arrays for rho mixing 0.84 Mb ( 6912, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 31.99991, renormalised to 32.00000
Starting wfc are 48 randomized atomic wfcs
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.7
total cpu time spent up to now is 5.7 secs
total energy = -147.22999248 Ry
Harris-Foulkes estimate = -148.42484181 Ry
estimated scf accuracy < 1.76121098 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 2.6
total cpu time spent up to now is 8.8 secs
total energy = -147.65657216 Ry
Harris-Foulkes estimate = -148.07175167 Ry
estimated scf accuracy < 0.77042988 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-03, avg # of iterations = 2.1
total cpu time spent up to now is 11.5 secs
total energy = -147.81462021 Ry
Harris-Foulkes estimate = -147.84218175 Ry
estimated scf accuracy < 0.04926850 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 2.6
total cpu time spent up to now is 14.3 secs
total energy = -147.82728034 Ry
Harris-Foulkes estimate = -147.83291714 Ry
estimated scf accuracy < 0.01328500 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.15E-05, avg # of iterations = 2.1
total cpu time spent up to now is 16.9 secs
total energy = -147.82952201 Ry
Harris-Foulkes estimate = -147.82956129 Ry
estimated scf accuracy < 0.00009462 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-07, avg # of iterations = 3.8
total cpu time spent up to now is 20.4 secs
total energy = -147.82957109 Ry
Harris-Foulkes estimate = -147.82957126 Ry
estimated scf accuracy < 0.00000690 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.8 secs
total energy = -147.82957194 Ry
Harris-Foulkes estimate = -147.82957194 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.26E-10, avg # of iterations = 2.0
total cpu time spent up to now is 25.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4927 PWs) bands (ev):
-22.3249 -22.3249 -22.1233 -22.1233 -20.5915 -20.5915 -20.3455 -20.3455
-9.9545 -9.9545 -9.9456 -9.9456 -9.8876 -9.8876 -9.8787 -9.8787
-8.6040 -8.6040 -8.4399 -8.4399 -3.5971 -3.5971 -3.4650 -3.4650
-3.4296 -3.4296 -3.3966 -3.3966 -3.3244 -3.3244 -3.2913 -3.2913
2.6830 2.6830 5.6373 5.6373 6.1822 6.1822 8.5944 8.5944
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1549 ( 4926 PWs) bands (ev):
-22.2983 -22.2983 -22.1564 -22.1564 -20.5520 -20.5520 -20.3787 -20.3787
-9.9448 -9.9448 -9.9359 -9.9359 -9.8975 -9.8975 -9.8886 -9.8886
-8.5745 -8.5745 -8.4578 -8.4578 -3.6052 -3.6052 -3.5101 -3.5101
-3.4149 -3.4149 -3.3813 -3.3813 -3.3405 -3.3405 -3.3068 -3.3068
2.9742 2.9742 4.7601 4.7601 7.0520 7.0520 8.5230 8.5230
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.3098 ( 4962 PWs) bands (ev):
-22.2307 -22.2307 -22.2307 -22.2307 -20.4623 -20.4623 -20.4623 -20.4623
-9.9213 -9.9213 -9.9213 -9.9213 -9.9124 -9.9124 -9.9124 -9.9124
-8.5104 -8.5104 -8.5104 -8.5104 -3.5840 -3.5840 -3.5840 -3.5840
-3.3783 -3.3783 -3.3783 -3.3783 -3.3442 -3.3442 -3.3442 -3.3442
3.7400 3.7400 3.7400 3.7400 8.0389 8.0390 8.0390 8.0390
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0000 ( 4943 PWs) bands (ev):
-22.2951 -22.2951 -22.1052 -22.1052 -20.6145 -20.6145 -20.3843 -20.3843
-9.9651 -9.9649 -9.9499 -9.9495 -9.8947 -9.8945 -9.8795 -9.8792
-8.5885 -8.5868 -8.4488 -8.4478 -3.5902 -3.5742 -3.5369 -3.5043
-3.4542 -3.4368 -3.3908 -3.3884 -3.3131 -3.2900 -3.2658 -3.2578
2.9569 2.9574 5.6619 5.6624 6.4203 6.4211 7.9923 7.9952
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1549 ( 4944 PWs) bands (ev):
-22.2700 -22.2700 -22.1362 -22.1362 -20.5777 -20.5777 -20.4155 -20.4154
-9.9548 -9.9547 -9.9391 -9.9387 -9.9050 -9.9048 -9.8892 -9.8890
-8.5632 -8.5619 -8.4638 -8.4633 -3.6108 -3.6087 -3.5701 -3.5443
-3.4145 -3.4124 -3.3723 -3.3716 -3.3285 -3.3078 -3.2842 -3.2804
3.2348 3.2351 4.9229 4.9229 7.1175 7.1189 8.1046 8.1072
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.3098 ( 4940 PWs) bands (ev):
-22.2061 -22.2061 -22.2061 -22.2061 -20.4938 -20.4938 -20.4938 -20.4938
-9.9301 -9.9301 -9.9301 -9.9301 -9.9133 -9.9133 -9.9132 -9.9132
-8.5083 -8.5083 -8.5079 -8.5079 -3.6189 -3.6189 -3.6060 -3.6060
-3.3686 -3.3686 -3.3552 -3.3552 -3.3279 -3.3279 -3.3271 -3.3271
3.9642 3.9642 3.9642 3.9642 7.9717 7.9717 7.9717 7.9717
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.0000 ( 4928 PWs) bands (ev):
-22.2197 -22.2196 -22.0674 -22.0673 -20.6624 -20.6624 -20.4807 -20.4807
-9.9944 -9.9943 -9.9494 -9.9486 -9.9166 -9.9164 -9.8774 -9.8767
-8.5550 -8.5523 -8.4697 -8.4679 -3.6270 -3.6242 -3.5607 -3.5572
-3.4682 -3.4349 -3.3519 -3.3487 -3.2719 -3.2484 -3.2293 -3.2241
3.6709 3.6717 5.7521 5.7534 6.9379 6.9399 7.0106 7.0127
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.1549 ( 4931 PWs) bands (ev):
-22.1992 -22.1992 -22.0918 -22.0918 -20.6339 -20.6338 -20.5057 -20.5057
-9.9832 -9.9832 -9.9374 -9.9368 -9.9274 -9.9273 -9.8856 -9.8851
-8.5395 -8.5374 -8.4787 -8.4776 -3.6500 -3.6477 -3.6233 -3.6078
-3.4000 -3.3919 -3.3357 -3.3332 -3.2877 -3.2657 -3.2476 -3.2470
3.9145 3.9150 5.3174 5.3176 6.9619 6.9621 7.4439 7.4450
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.3098 ( 4932 PWs) bands (ev):
-22.1474 -22.1474 -22.1474 -22.1474 -20.5680 -20.5680 -20.5680 -20.5680
-9.9560 -9.9560 -9.9560 -9.9560 -9.9085 -9.9085 -9.9084 -9.9084
-8.5057 -8.5057 -8.5051 -8.5051 -3.6692 -3.6692 -3.6576 -3.6576
-3.3348 -3.3348 -3.3217 -3.3217 -3.2914 -3.2914 -3.2894 -3.2894
4.5427 4.5427 4.5428 4.5428 7.4563 7.4563 7.4566 7.4566
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 4920 PWs) bands (ev):
-22.1426 -22.1426 -22.0473 -22.0473 -20.6886 -20.6886 -20.5763 -20.5763
-10.0180 -10.0180 -9.9447 -9.9442 -9.9336 -9.9335 -9.8789 -9.8785
-8.5271 -8.5249 -8.4908 -8.4890 -3.6820 -3.6801 -3.5778 -3.5761
-3.4193 -3.4043 -3.3184 -3.3163 -3.2431 -3.2269 -3.2110 -3.2076
4.5988 4.5997 5.5883 5.5884 6.3076 6.3082 7.0095 7.0096
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1549 ( 4918 PWs) bands (ev):
-22.1292 -22.1292 -22.0619 -22.0619 -20.6717 -20.6717 -20.5924 -20.5923
-10.0060 -10.0060 -9.9482 -9.9481 -9.9295 -9.9292 -9.8847 -9.8844
-8.5203 -8.5186 -8.4946 -8.4934 -3.6952 -3.6929 -3.6370 -3.6333
-3.3673 -3.3614 -3.3039 -3.3017 -3.2580 -3.2459 -3.2259 -3.2232
4.7856 4.7863 5.6526 5.6527 6.1218 6.1223 7.0851 7.0857
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3098 ( 4902 PWs) bands (ev):
-22.0962 -22.0962 -22.0962 -22.0962 -20.6316 -20.6316 -20.6316 -20.6316
-9.9770 -9.9770 -9.9770 -9.9770 -9.9037 -9.9037 -9.9037 -9.9037
-8.5056 -8.5056 -8.5053 -8.5053 -3.6961 -3.6961 -3.6919 -3.6919
-3.3059 -3.3059 -3.3010 -3.3010 -3.2600 -3.2600 -3.2592 -3.2592
5.2352 5.2352 5.2354 5.2354 6.5983 6.5983 6.5984 6.5984
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 4923 PWs) bands (ev):
-22.2421 -22.2421 -22.0772 -22.0771 -20.6499 -20.6499 -20.4523 -20.4522
-9.9955 -9.9954 -9.9429 -9.9419 -9.9157 -9.9157 -9.8705 -9.8698
-8.5640 -8.5615 -8.4635 -8.4618 -3.6040 -3.5883 -3.5657 -3.5584
-3.4719 -3.4367 -3.3657 -3.3652 -3.2819 -3.2606 -3.2394 -3.2295
3.4481 3.4488 5.7313 5.7323 6.8357 6.8374 7.2157 7.2172
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.1549 ( 4933 PWs) bands (ev):
-22.2201 -22.2201 -22.1038 -22.1038 -20.6187 -20.6187 -20.4793 -20.4793
-9.9844 -9.9844 -9.9354 -9.9348 -9.9227 -9.9226 -9.8788 -9.8783
-8.5458 -8.5438 -8.4742 -8.4732 -3.6321 -3.6209 -3.6207 -3.5973
-3.4064 -3.4000 -3.3508 -3.3481 -3.2964 -3.2773 -3.2581 -3.2532
3.7024 3.7029 5.2011 5.2013 7.2237 7.2260 7.3972 7.3984
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.3098 ( 4948 PWs) bands (ev):
-22.1642 -22.1642 -22.1642 -22.1642 -20.5469 -20.5469 -20.5469 -20.5469
-9.9604 -9.9604 -9.9541 -9.9541 -9.9048 -9.9048 -9.8982 -9.8982
-8.5061 -8.5061 -8.5055 -8.5055 -3.6564 -3.6564 -3.6414 -3.6414
-3.3499 -3.3499 -3.3282 -3.3282 -3.3056 -3.3056 -3.2960 -3.2960
4.3635 4.3635 4.3638 4.3638 7.7294 7.7294 7.7298 7.7298
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0000 ( 4915 PWs) bands (ev):
-22.1622 -22.1622 -22.0499 -22.0499 -20.6849 -20.6849 -20.5522 -20.5522
-10.0385 -10.0384 -9.9533 -9.9529 -9.9162 -9.9155 -9.8596 -9.8588
-8.5346 -8.5317 -8.4842 -8.4820 -3.6592 -3.6392 -3.5922 -3.5788
-3.4251 -3.3954 -3.3352 -3.3336 -3.2543 -3.2301 -3.2209 -3.2181
4.2531 4.2540 5.8648 5.8660 6.3738 6.3750 7.1853 7.1869
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1549 ( 4915 PWs) bands (ev):
-22.1467 -22.1467 -22.0674 -22.0674 -20.6646 -20.6646 -20.5709 -20.5709
-10.0260 -10.0259 -9.9650 -9.9648 -9.9056 -9.9050 -9.8646 -9.8640
-8.5255 -8.5232 -8.4896 -8.4881 -3.6772 -3.6609 -3.6358 -3.6319
-3.3738 -3.3631 -3.3233 -3.3163 -3.2656 -3.2494 -3.2359 -3.2336
4.4653 4.4660 5.6185 5.6189 6.4850 6.4856 7.1596 7.1614
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.3098 ( 4924 PWs) bands (ev):
-22.1080 -22.1080 -22.1080 -22.1080 -20.6170 -20.6170 -20.6170 -20.6170
-9.9987 -9.9987 -9.9919 -9.9919 -9.8855 -9.8855 -9.8782 -9.8782
-8.5053 -8.5053 -8.5048 -8.5048 -3.6875 -3.6875 -3.6737 -3.6737
-3.3222 -3.3222 -3.3040 -3.3040 -3.2738 -3.2738 -3.2643 -3.2643
4.9988 4.9988 4.9994 4.9994 7.0030 7.0030 7.0034 7.0034
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774-0.0000 ( 4926 PWs) bands (ev):
-22.1140 -22.1140 -22.0480 -22.0480 -20.6886 -20.6886 -20.6110 -20.6110
-10.0579 -10.0578 -9.9667 -9.9664 -9.9043 -9.9034 -9.8576 -9.8569
-8.5178 -8.5164 -8.4970 -8.4959 -3.6820 -3.6660 -3.5938 -3.5870
-3.3820 -3.3818 -3.3202 -3.3092 -3.2480 -3.2381 -3.2115 -3.2110
4.9960 4.9961 5.4139 5.4141 6.4176 6.4183 6.6280 6.6285
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774 0.1549 ( 4908 PWs) bands (ev):
-22.1045 -22.1045 -22.0578 -22.0578 -20.6772 -20.6772 -20.6224 -20.6224
-10.0447 -10.0446 -9.9800 -9.9798 -9.8937 -9.8931 -9.8602 -9.8597
-8.5140 -8.5129 -8.4993 -8.4985 -3.6950 -3.6817 -3.6386 -3.6380
-3.3502 -3.3449 -3.3058 -3.2953 -3.2606 -3.2511 -3.2258 -3.2242
5.1227 5.1228 5.6461 5.6461 6.1052 6.1057 6.7905 6.7909
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774-0.3098 ( 4916 PWs) bands (ev):
-22.0813 -22.0813 -22.0813 -22.0813 -20.6499 -20.6499 -20.6499 -20.6499
-10.0158 -10.0158 -10.0090 -10.0090 -9.8766 -9.8766 -9.8691 -9.8691
-8.5057 -8.5057 -8.5055 -8.5055 -3.6971 -3.6971 -3.6847 -3.6847
-3.3058 -3.3058 -3.2940 -3.2940 -3.2618 -3.2618 -3.2525 -3.2525
5.4642 5.4642 5.4654 5.4654 6.4640 6.4640 6.4648 6.4648
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949-0.0000 ( 4944 PWs) bands (ev):
-22.0979 -22.0978 -22.0516 -22.0516 -20.6846 -20.6846 -20.6304 -20.6304
-10.0839 -10.0839 -9.9875 -9.9874 -9.8736 -9.8723 -9.8467 -9.8459
-8.5156 -8.5127 -8.4991 -8.4966 -3.6665 -3.6273 -3.6217 -3.6029
-3.3579 -3.3341 -3.3321 -3.3168 -3.2668 -3.2508 -3.2183 -3.2182
4.9441 4.9447 5.8512 5.8513 6.0961 6.0966 6.6412 6.6416
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949 0.1549 ( 4921 PWs) bands (ev):
-22.0910 -22.0910 -22.0583 -22.0583 -20.6769 -20.6769 -20.6386 -20.6386
-10.0701 -10.0700 -10.0017 -10.0016 -9.8658 -9.8648 -9.8457 -9.8452
-8.5126 -8.5104 -8.5008 -8.4991 -3.6833 -3.6542 -3.6490 -3.6415
-3.3330 -3.3228 -3.3184 -3.3011 -3.2664 -3.2605 -3.2321 -3.2308
5.0962 5.0967 5.9975 5.9976 6.0913 6.0913 6.5398 6.5405
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949-0.3098 ( 4930 PWs) bands (ev):
-22.0746 -22.0746 -22.0746 -22.0746 -20.6581 -20.6581 -20.6580 -20.6580
-10.0397 -10.0397 -10.0324 -10.0324 -9.8553 -9.8553 -9.8470 -9.8470
-8.5056 -8.5056 -8.5053 -8.5053 -3.6918 -3.6918 -3.6738 -3.6738
-3.3072 -3.3072 -3.2927 -3.2927 -3.2658 -3.2658 -3.2551 -3.2551
5.4903 5.4903 5.4922 5.4922 6.6225 6.6225 6.6242 6.6242
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 0.8782 ev
! total energy = -147.82957198 Ry
Harris-Foulkes estimate = -147.82957198 Ry
estimated scf accuracy < 4.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -128.92944953 Ry
hartree contribution = 75.67845019 Ry
xc contribution = -37.24917147 Ry
ewald contribution = -57.32940118 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 8 iterations
Writing output data file H4NF.save
init_run : 2.38s CPU 1.28s WALL ( 1 calls)
electrons : 45.05s CPU 23.41s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.80s CPU 0.92s WALL ( 1 calls)
potinit : 0.19s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 38.44s CPU 19.96s WALL ( 8 calls)
sum_band : 6.18s CPU 3.22s WALL ( 8 calls)
v_of_rho : 0.10s CPU 0.05s WALL ( 9 calls)
v_h : 0.02s CPU 0.00s WALL ( 9 calls)
v_xc : 0.08s CPU 0.04s WALL ( 9 calls)
newd : 0.19s CPU 0.10s WALL ( 9 calls)
mix_rho : 0.05s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.05s WALL ( 408 calls)
cegterg : 37.95s CPU 19.70s WALL ( 192 calls)
Called by sum_band:
sum_band:bec : 0.23s CPU 0.11s WALL ( 192 calls)
addusdens : 0.16s CPU 0.08s WALL ( 8 calls)
Called by *egterg:
h_psi : 26.94s CPU 14.03s WALL ( 740 calls)
s_psi : 0.45s CPU 0.28s WALL ( 740 calls)
g_psi : 0.05s CPU 0.02s WALL ( 524 calls)
cdiaghg : 8.90s CPU 4.53s WALL ( 716 calls)
cegterg:over : 1.08s CPU 0.57s WALL ( 524 calls)
cegterg:upda : 0.87s CPU 0.47s WALL ( 524 calls)
cegterg:last : 0.36s CPU 0.16s WALL ( 192 calls)
cdiaghg:chol : 0.50s CPU 0.26s WALL ( 716 calls)
cdiaghg:inve : 0.21s CPU 0.11s WALL ( 716 calls)
cdiaghg:para : 0.54s CPU 0.25s WALL ( 1432 calls)
Called by h_psi:
h_psi:vloc : 25.14s CPU 13.14s WALL ( 740 calls)
h_psi:vnl : 1.73s CPU 0.86s WALL ( 740 calls)
add_vuspsi : 0.82s CPU 0.37s WALL ( 740 calls)
General routines
calbec : 1.14s CPU 0.61s WALL ( 932 calls)
fft : 0.20s CPU 0.11s WALL ( 263 calls)
ffts : 0.04s CPU 0.02s WALL ( 68 calls)
fftw : 28.86s CPU 14.98s WALL ( 102140 calls)
interpolate : 0.08s CPU 0.05s WALL ( 68 calls)
Parallel routines
fft_scatter : 10.22s CPU 5.16s WALL ( 102471 calls)
PWSCF : 49.52s CPU 27.16s WALL
This run was terminated on: 3:48: 9 12Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=