Program PWSCF v.5.1.1 starts on 23Jul2015 at 13: 2:33
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 45 24 7 2187 854 143
Max 46 25 8 2194 881 150
Sum 2205 1177 361 105131 41765 7009
bravais-lattice index = 14
lattice parameter (alat) = 11.0944 a.u.
unit-cell volume = 1493.8220 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 48.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 259.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.094366 celldm(2)= 1.000000 celldm(3)= 1.266759
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.504230
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.504230 0.863569 0.000000 )
a(3) = ( 0.000000 0.000000 1.266759 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.583890 -0.000000 )
b(2) = ( 0.000000 1.157984 -0.000000 )
b(3) = ( 0.000000 0.000000 0.789416 )
PseudoPot. # 1 for Te read from file:
/home/autes/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 Rb read from file:
/home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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)
Rb 9.00 85.46780 Rb( 1.00)
2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.6333797 )
double point group C_2 (2)
there are 4 classes and 2 irreducible representations
the character table:
E -E C2 -C2
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E C2 -C2
G_3 0.00 0.00 1.00 -1.00
G_4 0.00 0.00 -1.00 1.00
the symmetry operations in each class:
E 1
C2 2
-E -1
-C2 -2
Cartesian axes
number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.2631386), wk = 0.0416667
k( 3) = ( 0.0000000 0.2894961 -0.0000000), wk = 0.0416667
k( 4) = ( 0.0000000 0.2894961 0.2631386), wk = 0.0833333
k( 5) = ( 0.0000000 -0.5789922 0.0000000), wk = 0.0208333
k( 6) = ( 0.0000000 -0.5789922 0.2631386), wk = 0.0416667
k( 7) = ( 0.2500000 0.1459726 -0.0000000), wk = 0.0416667
k( 8) = ( 0.2500000 0.1459726 0.2631386), wk = 0.0833333
k( 9) = ( 0.2500000 0.4354687 -0.0000000), wk = 0.0416667
k( 10) = ( 0.2500000 0.4354687 0.2631386), wk = 0.0833333
k( 11) = ( 0.2500000 -0.4330196 0.0000000), wk = 0.0416667
k( 12) = ( 0.2500000 -0.4330196 0.2631386), wk = 0.0833333
k( 13) = ( 0.2500000 -0.1435235 -0.0000000), wk = 0.0416667
k( 14) = ( 0.2500000 -0.1435235 0.2631386), wk = 0.0833333
k( 15) = ( -0.5000000 -0.2919452 0.0000000), wk = 0.0208333
k( 16) = ( -0.5000000 -0.2919452 0.2631386), wk = 0.0416667
k( 17) = ( -0.5000000 -0.0024491 0.0000000), wk = 0.0416667
k( 18) = ( -0.5000000 -0.0024491 0.2631386), wk = 0.0833333
k( 19) = ( -0.5000000 -0.8709374 0.0000000), wk = 0.0208333
k( 20) = ( -0.5000000 -0.8709374 0.2631386), wk = 0.0416667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667
k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667
k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333
k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667
k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333
k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667
k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333
k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667
k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333
k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333
k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667
k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667
k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333
k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333
k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667
Dense grid: 105131 G-vectors FFT dimensions: ( 60, 60, 72)
Smooth grid: 41765 G-vectors FFT dimensions: ( 45, 45, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.20 Mb ( 224, 58)
NL pseudopotentials 0.35 Mb ( 112, 204)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2190)
G-vector shells 0.01 Mb ( 1068)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.79 Mb ( 224, 232)
Each subspace H/S matrix 0.82 Mb ( 232, 232)
Each <psi_i|beta_j> matrix 0.36 Mb ( 204, 2, 58)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 47.90817, renormalised to 48.00000
Starting wfc are 80 randomized atomic wfcs
total cpu time spent up to now is 53.4 secs
per-process dynamical memory: 41.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.27E-04, avg # of iterations = 2.4
total cpu time spent up to now is 74.9 secs
total energy = -294.21677325 Ry
Harris-Foulkes estimate = -294.31418290 Ry
estimated scf accuracy < 0.25018413 Ry
iteration # 2 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.21E-04, avg # of iterations = 3.3
total cpu time spent up to now is 83.3 secs
total energy = -294.22550291 Ry
Harris-Foulkes estimate = -294.23977348 Ry
estimated scf accuracy < 0.04017447 Ry
iteration # 3 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.37E-05, avg # of iterations = 8.2
total cpu time spent up to now is 96.4 secs
total energy = -294.23209477 Ry
Harris-Foulkes estimate = -294.23199096 Ry
estimated scf accuracy < 0.00544932 Ry
iteration # 4 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.14E-05, avg # of iterations = 4.8
total cpu time spent up to now is 105.5 secs
total energy = -294.23244709 Ry
Harris-Foulkes estimate = -294.23243742 Ry
estimated scf accuracy < 0.00039106 Ry
iteration # 5 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 8.15E-07, avg # of iterations = 6.7
total cpu time spent up to now is 116.4 secs
total energy = -294.23252206 Ry
Harris-Foulkes estimate = -294.23253676 Ry
estimated scf accuracy < 0.00003526 Ry
iteration # 6 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.34E-08, avg # of iterations = 2.5
total cpu time spent up to now is 124.4 secs
total energy = -294.23252287 Ry
Harris-Foulkes estimate = -294.23252707 Ry
estimated scf accuracy < 0.00001018 Ry
iteration # 7 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 132.7 secs
total energy = -294.23252626 Ry
Harris-Foulkes estimate = -294.23252725 Ry
estimated scf accuracy < 0.00000289 Ry
iteration # 8 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.01E-09, avg # of iterations = 3.0
total cpu time spent up to now is 141.2 secs
total energy = -294.23252680 Ry
Harris-Foulkes estimate = -294.23252684 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 9 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.60E-10, avg # of iterations = 2.2
total cpu time spent up to now is 149.0 secs
total energy = -294.23252684 Ry
Harris-Foulkes estimate = -294.23252682 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.90E-11, avg # of iterations = 3.0
total cpu time spent up to now is 158.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5247 PWs) bands (ev):
-22.0645 -22.0645 -21.9989 -21.9989 -21.1901 -21.1901 -21.1889 -21.1889
-6.9553 -6.9553 -6.7438 -6.7438 -6.1119 -6.1119 -6.0247 -6.0247
-5.9684 -5.9684 -5.9282 -5.9282 -5.7824 -5.7824 -5.7176 -5.7176
-5.1938 -5.1938 -5.1668 -5.1668 -5.0647 -5.0647 -5.0174 -5.0174
-3.9599 -3.9599 -3.6837 -3.6837 3.7699 3.7699 4.2608 4.2608
4.3386 4.3386 4.3483 4.3483 4.9328 4.9328 5.4667 5.4667
7.1742 7.1742 8.6140 8.6140 8.6227 8.6227 8.6997 8.6997
9.2181 9.2181
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
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 0.2631 ( 5236 PWs) bands (ev):
-22.0483 -22.0483 -22.0155 -22.0155 -21.1897 -21.1897 -21.1891 -21.1891
-6.8644 -6.8644 -6.7604 -6.7604 -6.1075 -6.1075 -5.9952 -5.9952
-5.9656 -5.9656 -5.9234 -5.9234 -5.8444 -5.8444 -5.8197 -5.8197
-5.1731 -5.1731 -5.1568 -5.1568 -5.1095 -5.1095 -5.0931 -5.0931
-3.7915 -3.7915 -3.6627 -3.6627 3.8095 3.8095 4.1152 4.1152
4.3024 4.3024 4.4568 4.4568 4.7423 4.7423 4.7529 4.7529
7.9289 7.9289 9.1048 9.1048 9.1315 9.1315 9.2013 9.2013
9.3824 9.3824
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2895-0.0000 ( 5218 PWs) bands (ev):
-22.0625 -22.0625 -21.9987 -21.9987 -21.1912 -21.1912 -21.1892 -21.1892
-6.9705 -6.9642 -6.7479 -6.7472 -6.2645 -6.2358 -6.0635 -6.0522
-6.0012 -5.9953 -5.8677 -5.8497 -5.7655 -5.7457 -5.7300 -5.7206
-5.2222 -5.2180 -5.1985 -5.1909 -5.1221 -5.1153 -5.0407 -5.0388
-3.6823 -3.6790 -3.6002 -3.5927 3.8992 3.9077 4.0102 4.0114
4.4276 4.4377 4.4970 4.5013 4.7323 4.7402 5.1805 5.1937
8.0884 8.0968 8.8157 8.8248 8.8705 8.8717 8.9094 8.9107
9.2511 9.2610
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2895 0.2631 ( 5240 PWs) bands (ev):
-22.0468 -22.0468 -22.0148 -22.0148 -21.1907 -21.1907 -21.1897 -21.1897
-6.8777 -6.8716 -6.7683 -6.7641 -6.2369 -6.2097 -6.1038 -6.0895
-6.0250 -6.0028 -5.8967 -5.8699 -5.8044 -5.7887 -5.7740 -5.7464
-5.2471 -5.2412 -5.2352 -5.2296 -5.0839 -5.0812 -5.0478 -5.0456
-3.5914 -3.5905 -3.5518 -3.5470 3.7421 3.7478 3.8286 3.8344
4.3874 4.3925 4.5687 4.5744 4.7270 4.7304 4.9600 4.9627
8.5154 8.5193 9.0282 9.0288 9.2626 9.2716 9.4123 9.4204
9.5778 9.5902
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5790 0.0000 ( 5220 PWs) bands (ev):
-22.0606 -22.0606 -21.9985 -21.9985 -21.1922 -21.1922 -21.1896 -21.1896
-6.9783 -6.9783 -6.7560 -6.7560 -6.3394 -6.3394 -6.0797 -6.0797
-6.0610 -6.0610 -5.8628 -5.8628 -5.7459 -5.7459 -5.6638 -5.6638
-5.3168 -5.3168 -5.1882 -5.1882 -5.1013 -5.1013 -5.0316 -5.0316
-3.5137 -3.5137 -3.4685 -3.4685 3.6595 3.6595 4.1456 4.1456
4.5348 4.5348 4.7086 4.7086 4.8131 4.8131 4.9126 4.9126
7.8032 7.8032 8.8602 8.8602 9.2109 9.2109 9.5827 9.5827
9.6339 9.6339
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5790 0.2631 ( 5212 PWs) bands (ev):
-22.0452 -22.0452 -22.0141 -22.0141 -21.1915 -21.1915 -21.1902 -21.1902
-6.8873 -6.8834 -6.7799 -6.7719 -6.3168 -6.3126 -6.1901 -6.1823
-6.0411 -6.0223 -5.9032 -5.8824 -5.7703 -5.7579 -5.6988 -5.6861
-5.2949 -5.2922 -5.2406 -5.2398 -5.0712 -5.0677 -5.0446 -5.0403
-3.4479 -3.4460 -3.4251 -3.4235 3.6360 3.6389 3.8208 3.8281
4.4859 4.4937 4.5853 4.5886 4.8268 4.8300 4.9468 4.9478
8.3238 8.3264 8.8602 8.8617 9.5153 9.5157 9.8283 9.8311
10.0049 10.0225
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.1460-0.0000 ( 5218 PWs) bands (ev):
-22.0625 -22.0625 -21.9987 -21.9987 -21.1912 -21.1912 -21.1892 -21.1892
-6.9705 -6.9642 -6.7479 -6.7472 -6.2645 -6.2358 -6.0635 -6.0522
-6.0012 -5.9953 -5.8677 -5.8497 -5.7655 -5.7457 -5.7300 -5.7206
-5.2222 -5.2180 -5.1985 -5.1909 -5.1221 -5.1153 -5.0407 -5.0388
-3.6823 -3.6790 -3.6002 -3.5927 3.8992 3.9077 4.0102 4.0114
4.4276 4.4377 4.4970 4.5013 4.7323 4.7402 5.1805 5.1937
8.0884 8.0968 8.8157 8.8248 8.8705 8.8718 8.9094 8.9107
9.2511 9.2610
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.1460 0.2631 ( 5240 PWs) bands (ev):
-22.0468 -22.0468 -22.0148 -22.0148 -21.1907 -21.1907 -21.1897 -21.1897
-6.8777 -6.8716 -6.7683 -6.7641 -6.2369 -6.2097 -6.1038 -6.0895
-6.0250 -6.0028 -5.8967 -5.8699 -5.8044 -5.7887 -5.7740 -5.7464
-5.2471 -5.2412 -5.2352 -5.2296 -5.0839 -5.0812 -5.0478 -5.0456
-3.5914 -3.5905 -3.5518 -3.5470 3.7421 3.7478 3.8286 3.8344
4.3874 4.3925 4.5687 4.5744 4.7270 4.7304 4.9600 4.9627
8.5154 8.5193 9.0282 9.0288 9.2626 9.2716 9.4123 9.4204
9.5779 9.5907
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4355-0.0000 ( 5254 PWs) bands (ev):
-22.0606 -22.0606 -21.9985 -21.9985 -21.1917 -21.1917 -21.1902 -21.1902
-6.9757 -6.9724 -6.7649 -6.7581 -6.3208 -6.3144 -6.2088 -6.2001
-5.9339 -5.9166 -5.8763 -5.8631 -5.7706 -5.7449 -5.6943 -5.6844
-5.2990 -5.2715 -5.1813 -5.1762 -5.0847 -5.0792 -5.0772 -5.0682
-3.5294 -3.5207 -3.4687 -3.4666 3.8266 3.8307 4.0299 4.0318
4.4240 4.4327 4.6348 4.6376 4.7747 4.7758 5.0846 5.0846
8.0920 8.0953 8.2439 8.2443 9.0451 9.0537 9.4426 9.4429
9.8357 9.8410
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4355 0.2631 ( 5219 PWs) bands (ev):
-22.0452 -22.0452 -22.0141 -22.0141 -21.1913 -21.1913 -21.1905 -21.1905
-6.8856 -6.8854 -6.7804 -6.7734 -6.3203 -6.3163 -6.2264 -6.2187
-5.9738 -5.9681 -5.8791 -5.8768 -5.7938 -5.7864 -5.7074 -5.6994
-5.3077 -5.2967 -5.1972 -5.1924 -5.0762 -5.0736 -5.0689 -5.0652
-3.4688 -3.4646 -3.4127 -3.4117 3.7255 3.7288 3.8605 3.8624
4.3812 4.3813 4.5951 4.5978 4.7738 4.7764 4.9201 4.9240
8.5607 8.5635 8.8174 8.8184 9.2823 9.2825 9.8014 9.8061
9.9659 9.9780
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4330 0.0000 ( 5241 PWs) bands (ev):
-22.0606 -22.0606 -21.9985 -21.9985 -21.1916 -21.1916 -21.1901 -21.1901
-6.9751 -6.9730 -6.7638 -6.7589 -6.3225 -6.3103 -6.2121 -6.1981
-5.9255 -5.9063 -5.8868 -5.8698 -5.7663 -5.7491 -5.7000 -5.6796
-5.2929 -5.2790 -5.1803 -5.1742 -5.0881 -5.0823 -5.0771 -5.0651
-3.5295 -3.5189 -3.4688 -3.4655 3.8315 3.8380 4.0250 4.0300
4.4218 4.4331 4.6283 4.6363 4.7642 4.7803 5.0717 5.0898
8.0864 8.0894 8.2530 8.2558 9.0471 9.0533 9.4444 9.4487
9.8223 9.8339
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4330 0.2631 ( 5217 PWs) bands (ev):
-22.0452 -22.0452 -22.0142 -22.0142 -21.1912 -21.1912 -21.1904 -21.1904
-6.8879 -6.8830 -6.7807 -6.7727 -6.3219 -6.3137 -6.2255 -6.2180
-5.9764 -5.9627 -5.8872 -5.8716 -5.7946 -5.7877 -5.7081 -5.6974
-5.3055 -5.3004 -5.1935 -5.1923 -5.0772 -5.0736 -5.0727 -5.0648
-3.4686 -3.4636 -3.4123 -3.4106 3.7248 3.7291 3.8577 3.8586
4.3785 4.3824 4.5875 4.5952 4.7765 4.7813 4.9219 4.9267
8.5565 8.5579 8.8098 8.8121 9.2849 9.2881 9.7745 9.7773
9.9796 9.9882
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1435-0.0000 ( 5224 PWs) bands (ev):
-22.0626 -22.0626 -21.9987 -21.9987 -21.1912 -21.1912 -21.1891 -21.1891
-6.9680 -6.9668 -6.7477 -6.7469 -6.2601 -6.2380 -6.0649 -6.0537
-5.9982 -5.9906 -5.8773 -5.8448 -5.7593 -5.7466 -5.7351 -5.7212
-5.2232 -5.2166 -5.1951 -5.1950 -5.1244 -5.1139 -5.0413 -5.0387
-3.6849 -3.6805 -3.5979 -3.5883 3.8954 3.8993 4.0157 4.0239
4.4264 4.4267 4.4953 4.4988 4.7326 4.7414 5.1844 5.1875
8.0886 8.0955 8.7966 8.8092 8.8798 8.8805 8.9101 8.9119
9.2692 9.2814
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1435 0.2631 ( 5231 PWs) bands (ev):
-22.0468 -22.0468 -22.0149 -22.0149 -21.1906 -21.1906 -21.1896 -21.1896
-6.8750 -6.8742 -6.7661 -6.7659 -6.2291 -6.2159 -6.0948 -6.0945
-6.0190 -6.0119 -5.8856 -5.8842 -5.8053 -5.7859 -5.7633 -5.7567
-5.2459 -5.2417 -5.2330 -5.2318 -5.0855 -5.0806 -5.0472 -5.0469
-3.5918 -3.5916 -3.5508 -3.5443 3.7382 3.7442 3.8279 3.8348
4.3875 4.3900 4.5690 4.5728 4.7279 4.7295 4.9639 4.9658
8.5183 8.5194 9.0016 9.0044 9.2819 9.2823 9.4126 9.4233
9.5939 9.5982
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2919 0.0000 ( 5220 PWs) bands (ev):
-22.0606 -22.0606 -21.9985 -21.9985 -21.1922 -21.1922 -21.1896 -21.1896
-6.9783 -6.9783 -6.7560 -6.7560 -6.3394 -6.3394 -6.0797 -6.0797
-6.0610 -6.0610 -5.8628 -5.8628 -5.7459 -5.7459 -5.6638 -5.6638
-5.3168 -5.3168 -5.1882 -5.1882 -5.1013 -5.1013 -5.0316 -5.0316
-3.5137 -3.5137 -3.4685 -3.4685 3.6595 3.6595 4.1456 4.1456
4.5348 4.5348 4.7086 4.7086 4.8131 4.8131 4.9126 4.9126
7.8032 7.8032 8.8602 8.8602 9.2109 9.2109 9.5827 9.5827
9.6339 9.6339
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2919 0.2631 ( 5212 PWs) bands (ev):
-22.0452 -22.0452 -22.0141 -22.0141 -21.1915 -21.1915 -21.1902 -21.1902
-6.8873 -6.8834 -6.7799 -6.7719 -6.3168 -6.3126 -6.1901 -6.1823
-6.0411 -6.0223 -5.9032 -5.8824 -5.7703 -5.7579 -5.6988 -5.6861
-5.2949 -5.2922 -5.2406 -5.2398 -5.0712 -5.0677 -5.0446 -5.0403
-3.4478 -3.4460 -3.4251 -3.4235 3.6360 3.6389 3.8208 3.8281
4.4859 4.4937 4.5853 4.5886 4.8268 4.8300 4.9468 4.9478
8.3238 8.3264 8.8602 8.8617 9.5153 9.5157 9.8283 9.8311
10.0049 10.0225
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.0024 0.0000 ( 5241 PWs) bands (ev):
-22.0606 -22.0606 -21.9985 -21.9985 -21.1916 -21.1916 -21.1901 -21.1901
-6.9751 -6.9730 -6.7638 -6.7589 -6.3225 -6.3103 -6.2121 -6.1981
-5.9255 -5.9063 -5.8868 -5.8698 -5.7663 -5.7491 -5.7000 -5.6796
-5.2929 -5.2790 -5.1803 -5.1742 -5.0881 -5.0823 -5.0771 -5.0651
-3.5295 -3.5189 -3.4688 -3.4655 3.8315 3.8380 4.0250 4.0300
4.4218 4.4331 4.6283 4.6363 4.7642 4.7803 5.0717 5.0898
8.0864 8.0894 8.2530 8.2558 9.0471 9.0533 9.4444 9.4487
9.8223 9.8339
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.0024 0.2631 ( 5217 PWs) bands (ev):
-22.0452 -22.0452 -22.0142 -22.0142 -21.1912 -21.1912 -21.1904 -21.1904
-6.8879 -6.8830 -6.7807 -6.7727 -6.3219 -6.3137 -6.2255 -6.2180
-5.9764 -5.9627 -5.8872 -5.8716 -5.7946 -5.7877 -5.7081 -5.6974
-5.3055 -5.3004 -5.1935 -5.1923 -5.0772 -5.0736 -5.0727 -5.0648
-3.4686 -3.4636 -3.4123 -3.4106 3.7248 3.7291 3.8577 3.8586
4.3785 4.3824 4.5875 4.5952 4.7765 4.7813 4.9219 4.9267
8.5565 8.5579 8.8098 8.8121 9.2849 9.2881 9.7745 9.7773
9.9795 9.9882
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.8709 0.0000 ( 5204 PWs) bands (ev):
-22.0606 -22.0606 -21.9986 -21.9986 -21.1922 -21.1922 -21.1894 -21.1894
-6.9786 -6.9786 -6.7550 -6.7550 -6.3378 -6.3378 -6.0796 -6.0796
-6.0570 -6.0570 -5.8649 -5.8649 -5.7467 -5.7467 -5.6642 -5.6642
-5.3186 -5.3186 -5.1885 -5.1885 -5.1010 -5.1010 -5.0333 -5.0333
-3.5105 -3.5105 -3.4675 -3.4675 3.6622 3.6622 4.1452 4.1452
4.5211 4.5211 4.7083 4.7083 4.8240 4.8240 4.8959 4.8959
7.7943 7.7943 8.8981 8.8981 9.2415 9.2415 9.5582 9.5582
9.6447 9.6447
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.8709 0.2631 ( 5204 PWs) bands (ev):
-22.0453 -22.0453 -22.0142 -22.0142 -21.1915 -21.1915 -21.1901 -21.1901
-6.8853 -6.8853 -6.7752 -6.7752 -6.3128 -6.3128 -6.1831 -6.1831
-6.0332 -6.0332 -5.8944 -5.8944 -5.7643 -5.7643 -5.6924 -5.6924
-5.2948 -5.2948 -5.2408 -5.2408 -5.0693 -5.0693 -5.0433 -5.0433
-3.4446 -3.4446 -3.4228 -3.4228 3.6328 3.6328 3.8115 3.8115
4.4931 4.4931 4.5857 4.5857 4.8354 4.8354 4.9501 4.9501
8.3185 8.3185 8.8669 8.8669 9.5312 9.5312 9.8315 9.8316
10.0414 10.0419
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 6.0490 ev
! total energy = -294.23252686 Ry
Harris-Foulkes estimate = -294.23252684 Ry
estimated scf accuracy < 3.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -42.62797137 Ry
hartree contribution = 38.38502028 Ry
xc contribution = -110.96902037 Ry
ewald contribution = -179.02055540 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file Rb2Te.save
init_run : 7.49s CPU 26.34s WALL ( 1 calls)
electrons : 102.14s CPU 105.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.96s CPU 3.94s WALL ( 1 calls)
potinit : 0.63s CPU 2.81s WALL ( 1 calls)
Called by electrons:
c_bands : 82.77s CPU 83.68s WALL ( 11 calls)
sum_band : 13.29s CPU 14.19s WALL ( 11 calls)
v_of_rho : 0.27s CPU 1.49s WALL ( 11 calls)
v_h : 0.01s CPU 0.02s WALL ( 11 calls)
v_xc : 0.25s CPU 0.81s WALL ( 11 calls)
newd : 5.37s CPU 5.79s WALL ( 11 calls)
mix_rho : 0.66s CPU 1.52s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.22s WALL ( 460 calls)
cegterg : 78.94s CPU 79.36s WALL ( 220 calls)
Called by sum_band:
sum_band:bec : 1.46s CPU 1.53s WALL ( 220 calls)
addusdens : 1.92s CPU 1.98s WALL ( 11 calls)
Called by *egterg:
h_psi : 43.49s CPU 44.73s WALL ( 1152 calls)
s_psi : 5.68s CPU 5.70s WALL ( 1152 calls)
g_psi : 0.06s CPU 0.07s WALL ( 912 calls)
cdiaghg : 20.20s CPU 20.02s WALL ( 1112 calls)
cegterg:over : 5.04s CPU 4.79s WALL ( 912 calls)
cegterg:upda : 1.00s CPU 1.45s WALL ( 912 calls)
cegterg:last : 0.43s CPU 0.52s WALL ( 220 calls)
Called by h_psi:
h_psi:vloc : 33.14s CPU 33.64s WALL ( 1152 calls)
h_psi:vnl : 10.31s CPU 10.99s WALL ( 1152 calls)
add_vuspsi : 4.07s CPU 4.44s WALL ( 1152 calls)
General routines
calbec : 8.49s CPU 8.50s WALL ( 1372 calls)
fft : 0.82s CPU 2.22s WALL ( 335 calls)
ffts : 0.07s CPU 0.07s WALL ( 88 calls)
fftw : 37.39s CPU 37.75s WALL ( 159392 calls)
interpolate : 0.19s CPU 0.30s WALL ( 88 calls)
Parallel routines
fft_scatter : 21.03s CPU 21.16s WALL ( 159815 calls)
PWSCF : 1m56.47s CPU 3m 1.08s WALL
This run was terminated on: 13: 5:31 23Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=