Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 1847 799 129 Max 34 20 6 1858 825 140 Sum 1201 697 213 66651 29343 4851 bravais-lattice index = 14 lattice parameter (alat) = 6.8219 a.u. unit-cell volume = 676.4063 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.821911 celldm(2)= 1.002770 celldm(3)= 2.124654 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.002770 0.000000 ) a(3) = ( 0.000000 0.000000 2.124654 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.997238 -0.000000 ) b(3) = ( 0.000000 0.000000 0.470665 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5013850 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5013850 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5013850 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5013850 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1568883), wk = 0.0185185 k( 3) = ( 0.0000000 0.1662063 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1662063 0.1568883), wk = 0.0370370 k( 5) = ( 0.0000000 0.3324125 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3324125 0.1568883), wk = 0.0370370 k( 7) = ( 0.0000000 -0.4986188 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.4986188 0.1568883), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.1568883), wk = 0.0370370 k( 11) = ( 0.1666667 0.1662063 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1662063 0.1568883), wk = 0.0740741 k( 13) = ( 0.1666667 0.3324125 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3324125 0.1568883), wk = 0.0740741 k( 15) = ( 0.1666667 -0.4986188 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4986188 0.1568883), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.0000000 0.1568883), wk = 0.0370370 k( 19) = ( 0.3333333 0.1662063 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1662063 0.1568883), wk = 0.0740741 k( 21) = ( 0.3333333 0.3324125 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3324125 0.1568883), wk = 0.0740741 k( 23) = ( 0.3333333 -0.4986188 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.4986188 0.1568883), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.1568883), wk = 0.0185185 k( 27) = ( -0.5000000 0.1662063 0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1662063 0.1568883), wk = 0.0370370 k( 29) = ( -0.5000000 0.3324125 0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3324125 0.1568883), wk = 0.0370370 k( 31) = ( -0.5000000 -0.4986188 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.4986188 0.1568883), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 19) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 21) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 23) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 27) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 66651 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 29343 G-vectors FFT dimensions: ( 30, 30, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 214, 40) NL pseudopotentials 0.27 Mb ( 107, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.01 Mb ( 941) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 214, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 31.99546, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 5.6 secs total energy = -144.15447747 Ry Harris-Foulkes estimate = -144.88017829 Ry estimated scf accuracy < 1.00866692 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.5 secs total energy = -144.48812359 Ry Harris-Foulkes estimate = -145.03745289 Ry estimated scf accuracy < 1.16599814 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 2.6 total cpu time spent up to now is 10.6 secs total energy = -144.57965889 Ry Harris-Foulkes estimate = -144.62102023 Ry estimated scf accuracy < 0.11098307 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 3.7 total cpu time spent up to now is 13.7 secs total energy = -144.71370282 Ry Harris-Foulkes estimate = -144.73668959 Ry estimated scf accuracy < 0.05824267 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.5 secs total energy = -144.71223738 Ry Harris-Foulkes estimate = -144.71738637 Ry estimated scf accuracy < 0.01192245 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18.3 secs total energy = -144.71994665 Ry Harris-Foulkes estimate = -144.72109594 Ry estimated scf accuracy < 0.00302507 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 1.2 total cpu time spent up to now is 20.1 secs total energy = -144.71985550 Ry Harris-Foulkes estimate = -144.72012645 Ry estimated scf accuracy < 0.00068535 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.1 total cpu time spent up to now is 22.8 secs total energy = -144.72028072 Ry Harris-Foulkes estimate = -144.72031283 Ry estimated scf accuracy < 0.00012001 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 1.3 total cpu time spent up to now is 24.6 secs total energy = -144.72027149 Ry Harris-Foulkes estimate = -144.72028555 Ry estimated scf accuracy < 0.00004788 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.7 total cpu time spent up to now is 26.9 secs total energy = -144.72028134 Ry Harris-Foulkes estimate = -144.72028182 Ry estimated scf accuracy < 0.00000169 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-09, avg # of iterations = 3.3 total cpu time spent up to now is 29.4 secs total energy = -144.72028175 Ry Harris-Foulkes estimate = -144.72028180 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.7 total cpu time spent up to now is 31.6 secs total energy = -144.72028176 Ry Harris-Foulkes estimate = -144.72028177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 34.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -17.1322 -17.1322 -15.2592 -15.2592 -10.1803 -10.1803 -10.0835 -10.0835 -4.0809 -4.0809 -3.2328 -3.2328 -1.8051 -1.8051 -1.3225 -1.3225 -0.7802 -0.7802 0.0025 0.0025 1.0289 1.0289 2.2232 2.2232 2.3239 2.3239 2.8949 2.8949 3.0062 3.0062 3.0167 3.0167 6.6946 6.6946 7.2106 7.2106 10.1273 10.1273 10.3440 10.3440 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 0.1569 ( 3708 PWs) bands (ev): -17.1321 -17.1321 -15.2592 -15.2592 -10.2676 -10.2676 -9.9901 -9.9901 -4.0807 -4.0807 -3.2323 -3.2323 -1.9004 -1.9004 -1.3230 -1.3230 -0.7324 -0.7324 0.0011 0.0011 1.3471 1.3471 2.1347 2.1347 2.4163 2.4163 2.4854 2.4854 2.8899 2.8899 3.1300 3.1300 7.0223 7.0223 7.2164 7.2164 9.9077 9.9077 10.1623 10.1623 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 0.1662-0.0000 ( 3699 PWs) bands (ev): -16.9896 -16.9896 -15.3488 -15.3488 -10.1481 -10.1481 -10.0511 -10.0511 -4.2064 -4.2064 -3.0562 -3.0562 -2.1128 -2.1128 -1.6259 -1.6259 -0.4375 -0.4375 -0.2439 -0.2439 1.2274 1.2274 2.2014 2.2014 2.3356 2.3356 2.5344 2.5344 2.5798 2.5798 2.8953 2.8953 7.2579 7.2579 7.7262 7.7262 9.6657 9.6657 10.1562 10.1562 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 0.1662 0.1569 ( 3700 PWs) bands (ev): -16.9894 -16.9894 -15.3488 -15.3488 -10.2242 -10.2242 -9.9703 -9.9703 -4.2134 -4.2134 -3.0558 -3.0558 -2.0927 -2.0927 -1.6831 -1.6831 -0.4161 -0.4161 -0.2444 -0.2444 1.4499 1.4499 2.1186 2.1186 2.2113 2.2113 2.4211 2.4211 2.5683 2.5683 2.9679 2.9679 7.4116 7.4116 7.7145 7.7145 9.7180 9.7180 9.9954 9.9954 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 0.3324-0.0000 ( 3707 PWs) bands (ev): -16.6032 -16.6032 -15.6342 -15.6342 -10.0691 -10.0691 -9.9961 -9.9961 -4.2711 -4.2711 -3.1567 -3.1567 -2.5476 -2.5476 -1.2855 -1.2855 -0.9219 -0.9219 -0.5141 -0.5141 1.6430 1.6430 1.9756 1.9756 2.0363 2.0363 2.2389 2.2389 2.3581 2.3581 2.5859 2.5859 8.2044 8.2044 8.7188 8.7188 9.1658 9.1658 9.5007 9.5007 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 0.3324 0.1569 ( 3668 PWs) bands (ev): -16.6031 -16.6031 -15.6342 -15.6342 -10.1143 -10.1143 -9.9500 -9.9500 -4.2804 -4.2804 -3.1401 -3.1401 -2.5473 -2.5473 -1.2710 -1.2710 -0.9219 -0.9219 -0.4834 -0.4834 1.4913 1.4913 1.6931 1.6931 2.1878 2.1878 2.2957 2.2957 2.4053 2.4053 2.7108 2.7108 8.0892 8.0892 8.6554 8.6554 9.4203 9.4203 9.5839 9.5839 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 = 0.0000-0.4986 0.0000 ( 3654 PWs) bands (ev): -16.0948 -16.0948 -16.0948 -16.0948 -9.9976 -9.9976 -9.9976 -9.9976 -3.9335 -3.9335 -3.9335 -3.9335 -1.7816 -1.7816 -1.7816 -1.7816 -0.9134 -0.9134 -0.9134 -0.9134 1.8078 1.8078 1.8078 1.8078 2.1486 2.1486 2.1486 2.1486 2.3221 2.3221 2.3221 2.3221 8.5768 8.5768 8.5768 8.5768 9.5007 9.5007 9.5007 9.5007 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 = 0.0000-0.4986 0.1569 ( 3664 PWs) bands (ev): -16.0948 -16.0948 -16.0948 -16.0948 -9.9984 -9.9984 -9.9984 -9.9984 -3.9315 -3.9315 -3.9315 -3.9315 -1.7815 -1.7815 -1.7815 -1.7815 -0.8642 -0.8642 -0.8642 -0.8642 1.4721 1.4721 1.4721 1.4721 2.3060 2.3060 2.3060 2.3060 2.4485 2.4485 2.4485 2.4485 8.5924 8.5924 8.5924 8.5924 9.5181 9.5181 9.5181 9.5181 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 = 0.1667-0.0000-0.0000 ( 3687 PWs) bands (ev): -17.0035 -17.0035 -15.3727 -15.3727 -10.1196 -10.1196 -10.0302 -10.0302 -3.9183 -3.9183 -3.3455 -3.3455 -1.6981 -1.6981 -1.5225 -1.5225 -1.4480 -1.4480 0.1058 0.1058 1.1174 1.1174 1.7799 1.7799 1.8770 1.8770 2.8341 2.8341 3.0212 3.0212 3.0442 3.0442 7.4530 7.4530 7.9409 7.9409 10.8545 10.8545 10.9491 10.9491 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 = 0.1667-0.0000 0.1569 ( 3696 PWs) bands (ev): -17.0034 -17.0034 -15.3727 -15.3727 -10.1971 -10.1971 -9.9482 -9.9482 -3.9181 -3.9181 -3.3542 -3.3542 -1.7465 -1.7465 -1.5226 -1.5226 -1.4059 -1.4059 0.1012 0.1012 1.1455 1.1455 1.7323 1.7323 2.0793 2.0793 2.6167 2.6167 2.9157 2.9157 3.1508 3.1508 7.5711 7.5711 7.9532 7.9532 10.5042 10.5042 10.8889 10.8889 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 = 0.1667 0.1662-0.0000 ( 3691 PWs) bands (ev): -16.8698 -16.8698 -15.4391 -15.4391 -10.0806 -10.0806 -9.9963 -9.9963 -4.2934 -4.2934 -3.0022 -3.0022 -2.4911 -2.4911 -1.4374 -1.4374 -0.8626 -0.8626 -0.1920 -0.1920 1.2843 1.2843 1.8255 1.8255 1.8704 1.8704 2.5907 2.5907 2.6655 2.6655 2.8489 2.8489 7.8309 7.8309 8.4204 8.4204 10.4682 10.4682 10.5402 10.5402 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 = 0.1667 0.1662 0.1569 ( 3689 PWs) bands (ev): -16.8697 -16.8697 -15.4391 -15.4391 -10.1486 -10.1486 -9.9250 -9.9250 -4.2943 -4.2943 -3.0160 -3.0160 -2.4769 -2.4769 -1.4606 -1.4606 -0.8443 -0.8443 -0.1862 -0.1862 1.3089 1.3089 1.7484 1.7484 2.0178 2.0178 2.3881 2.3881 2.6497 2.6497 2.9387 2.9387 7.8999 7.8999 8.4274 8.4274 10.4172 10.4172 10.5303 10.5303 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 = 0.1667 0.3324-0.0000 ( 3688 PWs) bands (ev): -16.5125 -16.5125 -15.6645 -15.6645 -9.9936 -9.9936 -9.9354 -9.9354 -4.5761 -4.5761 -3.5656 -3.5656 -2.4624 -2.4624 -0.9688 -0.9688 -0.9521 -0.9521 -0.5567 -0.5567 1.6415 1.6415 1.8011 1.8011 1.8656 1.8656 2.0479 2.0479 2.1241 2.1241 2.5743 2.5743 8.6120 8.6120 9.2833 9.2833 9.9100 9.9100 9.9355 9.9355 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 = 0.1667 0.3324 0.1569 ( 3682 PWs) bands (ev): -16.5124 -16.5124 -15.6645 -15.6645 -10.0343 -10.0343 -9.8944 -9.8944 -4.5793 -4.5793 -3.5588 -3.5588 -2.4655 -2.4655 -0.9530 -0.9530 -0.9289 -0.9289 -0.5409 -0.5409 1.5447 1.5447 1.6784 1.6784 1.7352 1.7352 1.9385 1.9385 2.4280 2.4280 2.6752 2.6752 8.5429 8.5429 9.2680 9.2680 9.9855 9.9855 10.0656 10.0656 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 = 0.1667-0.4986 0.0000 ( 3656 PWs) bands (ev): -16.0565 -16.0565 -16.0562 -16.0562 -9.9270 -9.9270 -9.9269 -9.9269 -4.3342 -4.3342 -4.3330 -4.3330 -1.7876 -1.7876 -1.7779 -1.7779 -0.6033 -0.6033 -0.5891 -0.5891 1.7045 1.7045 1.7068 1.7068 1.8323 1.8323 1.8547 1.8547 2.2221 2.2221 2.2487 2.2487 9.0588 9.0588 9.0642 9.0642 10.0754 10.0754 10.0960 10.0960 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 = 0.1667-0.4986 0.1569 ( 3676 PWs) bands (ev): -16.0564 -16.0564 -16.0561 -16.0561 -9.9277 -9.9277 -9.9276 -9.9276 -4.3345 -4.3345 -4.3332 -4.3332 -1.7685 -1.7685 -1.7586 -1.7586 -0.5781 -0.5781 -0.5639 -0.5639 1.4675 1.4675 1.4903 1.4903 1.7497 1.7497 1.7956 1.7956 2.4845 2.4845 2.5101 2.5101 9.0035 9.0035 9.0098 9.0098 10.1153 10.1153 10.1380 10.1380 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 = 0.3333-0.0000-0.0000 ( 3703 PWs) bands (ev): -16.6501 -16.6501 -15.6987 -15.6987 -9.9847 -9.9847 -9.9258 -9.9258 -3.4574 -3.4574 -3.3881 -3.3881 -2.3854 -2.3854 -2.0678 -2.0678 -1.5572 -1.5572 -0.5982 -0.5982 1.1833 1.1833 1.3056 1.3056 1.8331 1.8331 2.6181 2.6181 3.0673 3.0673 3.1142 3.1142 8.4906 8.4906 8.9813 8.9813 10.7026 10.7026 11.0197 11.0197 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 = 0.3333-0.0000 0.1569 ( 3674 PWs) bands (ev): -16.6500 -16.6500 -15.6987 -15.6987 -10.0323 -10.0323 -9.8775 -9.8775 -3.4573 -3.4573 -3.3999 -3.3999 -2.3576 -2.3576 -2.0678 -2.0678 -1.5180 -1.5180 -0.6083 -0.6083 1.0230 1.0230 1.1246 1.1246 2.1903 2.1903 2.5619 2.5619 3.0075 3.0075 3.1750 3.1750 8.2996 8.2996 9.0428 9.0428 11.0979 11.0979 11.3389 11.3389 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 = 0.3333 0.1662-0.0000 ( 3688 PWs) bands (ev): -16.5448 -16.5448 -15.7073 -15.7073 -9.9357 -9.9357 -9.8864 -9.8864 -4.3393 -4.3393 -3.2984 -3.2984 -2.7282 -2.7282 -1.6114 -1.6114 -1.1393 -1.1393 -0.3856 -0.3856 1.0321 1.0321 1.2012 1.2012 1.8917 1.8917 2.5593 2.5593 2.7595 2.7595 2.7966 2.7966 8.7654 8.7654 9.2999 9.2999 10.7492 10.7492 10.7881 10.7881 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 = 0.3333 0.1662 0.1569 ( 3677 PWs) bands (ev): -16.5447 -16.5447 -15.7073 -15.7073 -9.9779 -9.9779 -9.8440 -9.8440 -4.3394 -4.3394 -3.2956 -3.2956 -2.7338 -2.7338 -1.5834 -1.5834 -1.1085 -1.1085 -0.3772 -0.3772 0.8850 0.8850 1.0583 1.0583 2.1551 2.1551 2.4668 2.4668 2.7580 2.7580 2.8578 2.8578 8.6181 8.6181 9.3743 9.3743 10.8839 10.8839 10.9543 10.9543 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 = 0.3333 0.3324-0.0000 ( 3666 PWs) bands (ev): -16.2776 -16.2776 -15.7774 -15.7774 -9.8341 -9.8341 -9.8078 -9.8078 -4.9925 -4.9925 -4.3755 -4.3755 -2.1609 -2.1609 -1.1272 -1.1272 -0.7038 -0.7038 -0.5102 -0.5102 0.9718 0.9718 1.0569 1.0569 2.0320 2.0320 2.1051 2.1051 2.2409 2.2409 2.5151 2.5151 9.4495 9.4495 9.8536 9.8536 10.4931 10.4931 10.5441 10.5441 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 = 0.3333 0.3324 0.1569 ( 3680 PWs) bands (ev): -16.2775 -16.2775 -15.7774 -15.7774 -9.8597 -9.8597 -9.7828 -9.7828 -4.9916 -4.9916 -4.3756 -4.3756 -2.1559 -2.1559 -1.0939 -1.0939 -0.6971 -0.6971 -0.4991 -0.4991 0.9037 0.9037 0.9799 0.9799 1.9391 1.9391 2.0711 2.0711 2.4177 2.4177 2.5575 2.5575 9.4643 9.4643 9.7989 9.7989 10.2641 10.2641 10.5987 10.5987 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 = 0.3333-0.4986 0.0000 ( 3654 PWs) bands (ev): -15.9774 -15.9774 -15.9771 -15.9771 -9.7752 -9.7752 -9.7752 -9.7752 -5.0189 -5.0189 -5.0181 -5.0181 -1.4994 -1.4994 -1.4875 -1.4875 -0.5617 -0.5617 -0.5437 -0.5437 1.0048 1.0048 1.0117 1.0117 1.8842 1.8842 1.8843 1.8843 2.3037 2.3037 2.3100 2.3100 10.0580 10.0580 10.0664 10.0664 10.3073 10.3073 10.3208 10.3208 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 = 0.3333-0.4986 0.1569 ( 3672 PWs) bands (ev): -15.9774 -15.9774 -15.9771 -15.9771 -9.7757 -9.7757 -9.7757 -9.7757 -5.0187 -5.0187 -5.0179 -5.0179 -1.4821 -1.4821 -1.4698 -1.4698 -0.5586 -0.5586 -0.5404 -0.5404 0.9819 0.9819 0.9839 0.9839 1.7636 1.7636 1.7733 1.7733 2.4250 2.4250 2.4365 2.4365 9.8080 9.8080 9.8189 9.8189 10.4452 10.4452 10.4581 10.4581 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 =-0.5000 0.0000 0.0000 ( 3662 PWs) bands (ev): -16.1684 -16.1684 -16.1684 -16.1684 -9.8923 -9.8923 -9.8923 -9.8923 -3.0719 -3.0719 -3.0719 -3.0719 -2.7857 -2.7857 -2.7857 -2.7857 -1.3059 -1.3059 -1.3059 -1.3059 1.1753 1.1753 1.1753 1.1753 2.2482 2.2482 2.2482 2.2482 3.1262 3.1262 3.1262 3.1262 8.8206 8.8206 8.8206 8.8206 11.3803 11.3803 11.3803 11.3803 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 =-0.5000 0.0000 0.1569 ( 3674 PWs) bands (ev): -16.1683 -16.1683 -16.1683 -16.1683 -9.8932 -9.8932 -9.8932 -9.8932 -3.0678 -3.0678 -3.0678 -3.0678 -2.7857 -2.7857 -2.7857 -2.7857 -1.2625 -1.2625 -1.2625 -1.2625 0.9853 0.9853 0.9853 0.9853 2.3952 2.3952 2.3952 2.3952 3.1255 3.1255 3.1255 3.1255 8.7769 8.7769 8.7769 8.7769 11.7666 11.7666 11.7666 11.7666 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 =-0.5000 0.1662 0.0000 ( 3660 PWs) bands (ev): -16.1126 -16.1126 -16.1124 -16.1124 -9.8446 -9.8446 -9.8445 -9.8445 -4.0125 -4.0125 -4.0114 -4.0114 -2.2710 -2.2710 -2.2648 -2.2648 -0.8182 -0.8182 -0.8096 -0.8096 0.9616 0.9616 0.9646 0.9646 2.2656 2.2656 2.2752 2.2752 2.7820 2.7820 2.7968 2.7968 9.0787 9.0787 9.0802 9.0802 11.2845 11.2845 11.2866 11.2866 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 =-0.5000 0.1662 0.1569 ( 3672 PWs) bands (ev): -16.1126 -16.1126 -16.1124 -16.1124 -9.8453 -9.8453 -9.8452 -9.8452 -4.0147 -4.0147 -4.0136 -4.0136 -2.2473 -2.2473 -2.2410 -2.2410 -0.7928 -0.7928 -0.7844 -0.7844 0.8012 0.8012 0.8073 0.8073 2.3749 2.3749 2.3804 2.3804 2.8042 2.8042 2.8061 2.8061 8.9865 8.9865 8.9887 8.9887 11.4978 11.4978 11.5016 11.5016 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 =-0.5000 0.3324 0.0000 ( 3658 PWs) bands (ev): -15.9968 -15.9968 -15.9966 -15.9966 -9.7450 -9.7450 -9.7450 -9.7450 -4.9556 -4.9556 -4.9546 -4.9546 -1.7139 -1.7139 -1.7045 -1.7045 -0.4549 -0.4549 -0.4385 -0.4385 0.6772 0.6772 0.6798 0.6798 2.1719 2.1719 2.2164 2.2164 2.3222 2.3222 2.3710 2.3710 9.6871 9.6871 9.6899 9.6899 10.8863 10.8863 10.8872 10.8872 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 =-0.5000 0.3324 0.1569 ( 3676 PWs) bands (ev): -15.9968 -15.9968 -15.9966 -15.9966 -9.7456 -9.7456 -9.7455 -9.7455 -4.9557 -4.9557 -4.9546 -4.9546 -1.6939 -1.6939 -1.6841 -1.6841 -0.4444 -0.4444 -0.4279 -0.4279 0.5989 0.5989 0.5997 0.5997 2.2414 2.2414 2.2485 2.2485 2.3422 2.3422 2.3562 2.3562 9.5156 9.5156 9.5195 9.5195 11.1056 11.1056 11.1057 11.1058 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 =-0.5000-0.4986 0.0000 ( 3660 PWs) bands (ev): -15.9366 -15.9366 -15.9366 -15.9366 -9.6930 -9.6930 -9.6930 -9.6930 -5.3227 -5.3227 -5.3227 -5.3227 -1.0819 -1.0819 -1.0819 -1.0819 -0.9309 -0.9309 -0.9309 -0.9309 0.7424 0.7424 0.7424 0.7424 1.9897 1.9897 1.9897 1.9897 2.3346 2.3346 2.3346 2.3346 10.1136 10.1136 10.1136 10.1136 10.5187 10.5187 10.5187 10.5187 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 =-0.5000-0.4986 0.1569 ( 3660 PWs) bands (ev): -15.9366 -15.9366 -15.9366 -15.9366 -9.6935 -9.6935 -9.6935 -9.6935 -5.3218 -5.3218 -5.3218 -5.3218 -1.0664 -1.0664 -1.0664 -1.0664 -0.9440 -0.9440 -0.9440 -0.9440 0.7455 0.7455 0.7455 0.7455 2.0165 2.0165 2.0165 2.0165 2.2935 2.2935 2.2935 2.2935 9.8997 9.8997 9.8997 9.8997 10.8650 10.8650 10.8650 10.8650 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 4.5555 ev ! total energy = -144.72028177 Ry Harris-Foulkes estimate = -144.72028177 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.03456737 Ry hartree contribution = 52.77762721 Ry xc contribution = -42.16502667 Ry ewald contribution = -81.29831493 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file AlClO.save init_run : 0.93s CPU 1.00s WALL ( 1 calls) electrons : 30.09s CPU 30.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.68s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 23.67s CPU 24.20s WALL ( 13 calls) sum_band : 5.27s CPU 5.36s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 1.12s CPU 1.15s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 864 calls) cegterg : 21.84s CPU 22.16s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.76s WALL ( 416 calls) addusdens : 0.73s CPU 0.72s WALL ( 13 calls) Called by *egterg: h_psi : 13.64s CPU 13.92s WALL ( 1543 calls) s_psi : 1.28s CPU 1.24s WALL ( 1543 calls) g_psi : 0.03s CPU 0.03s WALL ( 1095 calls) cdiaghg : 5.41s CPU 5.49s WALL ( 1511 calls) cegterg:over : 0.60s CPU 0.62s WALL ( 1095 calls) cegterg:upda : 0.46s CPU 0.53s WALL ( 1095 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 416 calls) cdiaghg:chol : 0.32s CPU 0.34s WALL ( 1511 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 1511 calls) cdiaghg:para : 0.36s CPU 0.34s WALL ( 3022 calls) Called by h_psi: h_psi:vloc : 10.83s CPU 10.91s WALL ( 1543 calls) h_psi:vnl : 2.78s CPU 2.98s WALL ( 1543 calls) add_vuspsi : 1.41s CPU 1.46s WALL ( 1543 calls) General routines calbec : 1.81s CPU 1.98s WALL ( 1959 calls) fft : 0.11s CPU 0.10s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 12.10s CPU 12.18s WALL ( 207380 calls) interpolate : 0.04s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 5.40s CPU 5.45s WALL ( 207906 calls) PWSCF : 34.04s CPU 36.19s WALL This run was terminated on: 18:35:28 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=