Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 3 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 65 38 10 2071 904 138 Max 67 39 11 2074 924 144 Sum 2347 1369 385 74633 32935 5065 bravais-lattice index = 14 lattice parameter (alat) = 10.2222 a.u. unit-cell volume = 755.3023 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 10.222221 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Rb read from file: /users/gautes/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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 74633 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 230, 48) NL pseudopotentials 0.22 Mb ( 115, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2072) G-vector shells 0.00 Mb ( 502) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 230, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.97714, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.5 secs total energy = -221.45788350 Ry Harris-Foulkes estimate = -223.27861230 Ry estimated scf accuracy < 2.31622967 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.9 secs total energy = -221.53393566 Ry Harris-Foulkes estimate = -224.68525941 Ry estimated scf accuracy < 8.31393085 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 3.8 total cpu time spent up to now is 22.6 secs total energy = -222.89429107 Ry Harris-Foulkes estimate = -222.90366538 Ry estimated scf accuracy < 0.01938333 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 4.0 total cpu time spent up to now is 30.0 secs total energy = -222.91877183 Ry Harris-Foulkes estimate = -222.92110196 Ry estimated scf accuracy < 0.00635146 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 33.8 secs total energy = -222.91824811 Ry Harris-Foulkes estimate = -222.91902642 Ry estimated scf accuracy < 0.00161380 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 3.0 total cpu time spent up to now is 39.7 secs total energy = -222.91913779 Ry Harris-Foulkes estimate = -222.91919687 Ry estimated scf accuracy < 0.00018046 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 1.4 total cpu time spent up to now is 43.7 secs total energy = -222.91912271 Ry Harris-Foulkes estimate = -222.91915005 Ry estimated scf accuracy < 0.00007497 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 49.2 secs total energy = -222.91913929 Ry Harris-Foulkes estimate = -222.91914134 Ry estimated scf accuracy < 0.00000681 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 1.5 total cpu time spent up to now is 53.2 secs total energy = -222.91913926 Ry Harris-Foulkes estimate = -222.91913984 Ry estimated scf accuracy < 0.00000149 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -222.91913985 Ry Harris-Foulkes estimate = -222.91913986 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 3.7 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -22.1741 -22.1741 -20.8849 -20.8849 -15.9880 -15.9880 -15.9722 -15.9722 -15.9722 -15.9722 -10.7597 -10.7597 -6.8921 -6.8921 -6.0566 -6.0566 -6.0566 -6.0566 -5.0430 -5.0430 -4.9466 -4.9466 -4.9466 -4.9466 -0.5611 -0.5611 -0.5611 -0.5611 0.2181 0.2181 0.2634 0.2634 0.2634 0.2634 1.5587 1.5587 1.5781 1.5781 1.5781 1.5781 2.7479 2.7479 5.5500 5.5500 5.6186 5.6186 5.6187 5.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4101 PWs) bands (ev): -22.1698 -22.1698 -20.8801 -20.8801 -16.0378 -16.0378 -15.9835 -15.9835 -15.9740 -15.9740 -10.6287 -10.6287 -6.8885 -6.8885 -6.0559 -6.0557 -6.0468 -6.0468 -5.0809 -5.0809 -4.9659 -4.9659 -4.9216 -4.9212 -0.5036 -0.5036 -0.5006 -0.4986 -0.1067 -0.1067 0.2083 0.2083 0.2370 0.2370 1.3984 1.3984 1.4100 1.4129 1.5736 1.5736 3.0845 3.0845 5.6509 5.6509 5.7306 5.7306 5.7598 5.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4128 PWs) bands (ev): -22.1611 -22.1611 -20.8701 -20.8701 -16.1509 -16.1509 -15.9877 -15.9877 -15.9775 -15.9775 -10.3596 -10.3596 -6.8809 -6.8809 -6.0564 -6.0562 -6.0268 -6.0268 -5.2561 -5.2561 -4.9163 -4.9163 -4.8659 -4.8655 -0.6404 -0.6404 -0.3494 -0.3494 -0.3380 -0.3348 0.1095 0.1095 0.1358 0.1370 1.0959 1.0959 1.1068 1.1097 1.5762 1.5762 3.5694 3.5694 5.8303 5.8303 5.9801 5.9801 6.0182 6.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4140 PWs) bands (ev): -22.1568 -22.1568 -20.8650 -20.8650 -16.2057 -16.2057 -15.9895 -15.9895 -15.9792 -15.9792 -10.2201 -10.2201 -6.8767 -6.8767 -6.0575 -6.0575 -6.0161 -6.0161 -5.3588 -5.3588 -4.8839 -4.8839 -4.8352 -4.8352 -0.8597 -0.8597 -0.1976 -0.1976 -0.1762 -0.1762 -0.0220 -0.0220 -0.0008 -0.0008 0.9608 0.9608 0.9734 0.9734 1.5776 1.5776 3.7559 3.7559 5.9325 5.9325 6.0981 6.0981 6.1381 6.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4101 PWs) bands (ev): -22.1698 -22.1698 -20.8801 -20.8801 -16.0377 -16.0377 -15.9835 -15.9835 -15.9740 -15.9740 -10.6287 -10.6287 -6.8885 -6.8885 -6.0559 -6.0557 -6.0468 -6.0468 -5.0809 -5.0809 -4.9659 -4.9659 -4.9216 -4.9212 -0.5036 -0.5036 -0.5006 -0.4986 -0.1067 -0.1067 0.2083 0.2083 0.2370 0.2370 1.3984 1.3984 1.4100 1.4129 1.5736 1.5736 3.0845 3.0845 5.6509 5.6509 5.7306 5.7306 5.7598 5.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4080 PWs) bands (ev): -22.1686 -22.1686 -20.8778 -20.8778 -16.0544 -16.0544 -15.9862 -15.9862 -15.9765 -15.9765 -10.5815 -10.5815 -6.8873 -6.8873 -6.0520 -6.0520 -6.0454 -6.0454 -5.1621 -5.1621 -4.9321 -4.9321 -4.8873 -4.8873 -0.5258 -0.5258 -0.4543 -0.4543 -0.1071 -0.1071 0.1414 0.1414 0.1702 0.1702 1.4177 1.4177 1.4349 1.4349 1.4388 1.4388 3.2108 3.2108 5.5742 5.5742 5.8153 5.8153 5.8548 5.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4099 PWs) bands (ev): -22.1621 -22.1621 -20.8681 -20.8681 -16.1526 -16.1471 -15.9931 -15.9874 -15.9800 -15.9799 -10.3496 -10.3494 -6.8849 -6.8779 -6.0491 -6.0483 -6.0315 -6.0310 -5.3384 -5.3335 -4.8840 -4.8687 -4.8335 -4.8327 -0.5263 -0.5263 -0.4661 -0.4660 -0.2993 -0.2987 0.0365 0.0373 0.1360 0.1364 1.1343 1.1347 1.1824 1.1873 1.4445 1.4447 3.6744 3.6746 5.6432 5.6572 6.0375 6.0521 6.0852 6.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4108 PWs) bands (ev): -22.1566 -22.1566 -20.8605 -20.8605 -16.2279 -16.2207 -15.9965 -15.9882 -15.9823 -15.9820 -10.1580 -10.1577 -6.8832 -6.8695 -6.0504 -6.0501 -6.0222 -6.0215 -5.4673 -5.4624 -4.8535 -4.8324 -4.7965 -4.7900 -0.8178 -0.8172 -0.3337 -0.3311 -0.1931 -0.1907 0.0021 0.0035 0.0761 0.0780 0.8792 0.8847 0.9505 0.9525 1.4558 1.4565 3.9766 3.9767 5.7914 5.8254 6.1606 6.1977 6.2166 6.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4106 PWs) bands (ev): -22.1578 -22.1578 -20.8629 -20.8629 -16.2099 -16.2020 -15.9965 -15.9862 -15.9819 -15.9804 -10.2092 -10.2088 -6.8845 -6.8706 -6.0530 -6.0525 -6.0230 -6.0216 -5.4182 -5.4122 -4.8828 -4.8710 -4.8006 -4.7850 -0.7702 -0.7693 -0.3337 -0.3307 -0.2175 -0.2154 -0.0558 -0.0508 0.1838 0.1843 0.8694 0.8732 1.0218 1.0262 1.4673 1.4684 3.8983 3.8987 5.8030 5.8407 6.1059 6.1281 6.1643 6.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4103 PWs) bands (ev): -22.1643 -22.1643 -20.8728 -20.8728 -16.1165 -16.1092 -15.9922 -15.9832 -15.9779 -15.9766 -10.4474 -10.4470 -6.8872 -6.8801 -6.0544 -6.0539 -6.0356 -6.0334 -5.2287 -5.2223 -4.9415 -4.9336 -4.8571 -4.8491 -0.4508 -0.4489 -0.4349 -0.4332 -0.3826 -0.3813 0.0745 0.0775 0.2446 0.2447 1.1404 1.1423 1.2832 1.2879 1.5010 1.5024 3.4805 3.4809 5.6972 5.7181 5.8916 5.8975 5.9757 5.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4128 PWs) bands (ev): -22.1611 -22.1611 -20.8701 -20.8701 -16.1509 -16.1509 -15.9877 -15.9877 -15.9775 -15.9775 -10.3596 -10.3596 -6.8809 -6.8809 -6.0564 -6.0562 -6.0268 -6.0268 -5.2561 -5.2561 -4.9163 -4.9163 -4.8659 -4.8655 -0.6404 -0.6404 -0.3494 -0.3494 -0.3380 -0.3348 0.1095 0.1095 0.1358 0.1370 1.0959 1.0959 1.1068 1.1097 1.5762 1.5762 3.5694 3.5694 5.8303 5.8303 5.9801 5.9801 6.0182 6.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4099 PWs) bands (ev): -22.1621 -22.1621 -20.8681 -20.8681 -16.1525 -16.1470 -15.9931 -15.9874 -15.9800 -15.9799 -10.3496 -10.3494 -6.8849 -6.8779 -6.0491 -6.0483 -6.0315 -6.0310 -5.3384 -5.3335 -4.8840 -4.8687 -4.8335 -4.8327 -0.5263 -0.5263 -0.4661 -0.4660 -0.2993 -0.2987 0.0365 0.0374 0.1360 0.1364 1.1343 1.1347 1.1824 1.1873 1.4445 1.4447 3.6744 3.6746 5.6433 5.6572 6.0375 6.0521 6.0852 6.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4092 PWs) bands (ev): -22.1597 -22.1597 -20.8589 -20.8589 -16.2058 -16.2058 -15.9953 -15.9953 -15.9849 -15.9849 -10.1890 -10.1890 -6.8788 -6.8788 -6.0330 -6.0330 -6.0309 -6.0309 -5.5223 -5.5223 -4.8084 -4.8084 -4.7695 -4.7695 -0.5638 -0.5638 -0.5309 -0.5309 -0.1737 -0.1737 -0.0843 -0.0843 -0.0533 -0.0533 1.0720 1.0720 1.2420 1.2420 1.2509 1.2509 4.0042 4.0042 5.5091 5.5091 6.2364 6.2364 6.2764 6.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4124 PWs) bands (ev): -22.1563 -22.1563 -20.8516 -20.8516 -16.2654 -16.2593 -16.0009 -15.9938 -15.9872 -15.9869 -10.0317 -10.0315 -6.8829 -6.8693 -6.0431 -6.0384 -6.0239 -6.0225 -5.6374 -5.6336 -4.7892 -4.7694 -4.7356 -4.7305 -0.7214 -0.7201 -0.5333 -0.5297 -0.1994 -0.1959 -0.0633 -0.0622 0.0346 0.0361 0.8782 0.8815 1.0266 1.0312 1.2535 1.2551 4.3052 4.3073 5.5426 5.5635 6.3331 6.3530 6.3838 6.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4105 PWs) bands (ev): -22.1554 -22.1554 -20.8536 -20.8536 -16.2665 -16.2573 -16.0016 -15.9892 -15.9868 -15.9848 -10.0417 -10.0413 -6.8855 -6.8652 -6.0509 -6.0466 -6.0252 -6.0225 -5.5942 -5.5904 -4.8213 -4.8059 -4.7443 -4.7227 -0.8103 -0.8100 -0.3738 -0.3667 -0.2865 -0.2836 -0.0117 -0.0084 0.1844 0.1848 0.7544 0.7602 0.8795 0.8853 1.3198 1.3222 4.2776 4.2796 5.7055 5.7471 6.2533 6.2992 6.3160 6.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4106 PWs) bands (ev): -22.1578 -22.1578 -20.8629 -20.8629 -16.2099 -16.2019 -15.9965 -15.9862 -15.9819 -15.9804 -10.2092 -10.2088 -6.8845 -6.8706 -6.0530 -6.0525 -6.0230 -6.0216 -5.4182 -5.4122 -4.8828 -4.8710 -4.8006 -4.7850 -0.7702 -0.7693 -0.3337 -0.3307 -0.2175 -0.2154 -0.0558 -0.0508 0.1838 0.1843 0.8694 0.8732 1.0218 1.0262 1.4673 1.4684 3.8983 3.8987 5.8030 5.8407 6.1059 6.1281 6.1643 6.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4140 PWs) bands (ev): -22.1568 -22.1568 -20.8650 -20.8650 -16.2057 -16.2057 -15.9896 -15.9896 -15.9793 -15.9793 -10.2201 -10.2201 -6.8767 -6.8767 -6.0575 -6.0575 -6.0161 -6.0161 -5.3588 -5.3588 -4.8839 -4.8839 -4.8352 -4.8352 -0.8597 -0.8597 -0.1976 -0.1976 -0.1762 -0.1762 -0.0220 -0.0220 -0.0008 -0.0008 0.9608 0.9608 0.9734 0.9734 1.5776 1.5776 3.7559 3.7559 5.9325 5.9325 6.0981 6.0981 6.1381 6.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4108 PWs) bands (ev): -22.1566 -22.1566 -20.8605 -20.8605 -16.2279 -16.2207 -15.9966 -15.9882 -15.9823 -15.9820 -10.1580 -10.1577 -6.8832 -6.8695 -6.0504 -6.0501 -6.0222 -6.0215 -5.4673 -5.4624 -4.8535 -4.8324 -4.7965 -4.7900 -0.8178 -0.8172 -0.3337 -0.3311 -0.1931 -0.1907 0.0021 0.0035 0.0761 0.0780 0.8792 0.8847 0.9505 0.9525 1.4558 1.4565 3.9766 3.9767 5.7914 5.8254 6.1606 6.1977 6.2166 6.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4124 PWs) bands (ev): -22.1563 -22.1563 -20.8516 -20.8516 -16.2654 -16.2593 -16.0010 -15.9938 -15.9872 -15.9869 -10.0317 -10.0315 -6.8829 -6.8693 -6.0431 -6.0384 -6.0239 -6.0225 -5.6374 -5.6336 -4.7892 -4.7694 -4.7356 -4.7305 -0.7214 -0.7201 -0.5333 -0.5297 -0.1994 -0.1959 -0.0633 -0.0622 0.0346 0.0361 0.8782 0.8815 1.0266 1.0312 1.2535 1.2551 4.3052 4.3073 5.5426 5.5635 6.3331 6.3530 6.3838 6.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4088 PWs) bands (ev): -22.1562 -22.1562 -20.8471 -20.8471 -16.2816 -16.2816 -15.9996 -15.9996 -15.9892 -15.9892 -9.9675 -9.9675 -6.8762 -6.8762 -6.0400 -6.0400 -6.0153 -6.0153 -5.7128 -5.7128 -4.7527 -4.7527 -4.7086 -4.7086 -0.6514 -0.6514 -0.6342 -0.6342 -0.2108 -0.2108 -0.1774 -0.1774 0.0524 0.0524 0.8096 0.8096 1.1832 1.1832 1.1897 1.1897 4.4241 4.4241 5.4190 5.4190 6.4313 6.4313 6.4710 6.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4099 PWs) bands (ev): -22.1621 -22.1621 -20.8681 -20.8681 -16.1525 -16.1470 -15.9931 -15.9874 -15.9800 -15.9799 -10.3496 -10.3494 -6.8849 -6.8779 -6.0491 -6.0483 -6.0315 -6.0310 -5.3384 -5.3335 -4.8840 -4.8687 -4.8335 -4.8327 -0.5263 -0.5263 -0.4661 -0.4660 -0.2993 -0.2987 0.0365 0.0373 0.1360 0.1364 1.1343 1.1347 1.1824 1.1873 1.4445 1.4447 3.6744 3.6746 5.6433 5.6572 6.0375 6.0521 6.0852 6.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4103 PWs) bands (ev): -22.1643 -22.1643 -20.8728 -20.8728 -16.1165 -16.1092 -15.9922 -15.9832 -15.9779 -15.9766 -10.4474 -10.4470 -6.8872 -6.8801 -6.0544 -6.0539 -6.0356 -6.0334 -5.2287 -5.2223 -4.9415 -4.9336 -4.8571 -4.8491 -0.4508 -0.4489 -0.4348 -0.4332 -0.3826 -0.3813 0.0745 0.0775 0.2446 0.2447 1.1404 1.1423 1.2832 1.2879 1.5010 1.5023 3.4805 3.4809 5.6972 5.7181 5.8916 5.8975 5.9757 5.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4112 PWs) bands (ev): -22.1576 -22.1576 -20.8585 -20.8585 -16.2287 -16.2206 -15.9994 -15.9888 -15.9848 -15.9831 -10.1473 -10.1469 -6.8850 -6.8695 -6.0469 -6.0457 -6.0254 -6.0233 -5.5139 -5.5098 -4.8478 -4.8135 -4.7784 -4.7523 -0.7220 -0.7206 -0.4413 -0.4383 -0.1783 -0.1713 -0.0901 -0.0813 0.1186 0.1242 0.8888 0.8942 1.0875 1.0943 1.2995 1.3038 4.0807 4.0817 5.6613 5.6902 6.1866 6.2255 6.2535 6.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4110 PWs) bands (ev): -22.1554 -22.1554 -20.8536 -20.8536 -16.2665 -16.2573 -16.0019 -15.9888 -15.9873 -15.9845 -10.0416 -10.0413 -6.8856 -6.8651 -6.0528 -6.0466 -6.0245 -6.0214 -5.5944 -5.5909 -4.8253 -4.7829 -4.7562 -4.7287 -0.8118 -0.8108 -0.3728 -0.3659 -0.2857 -0.2796 -0.0155 -0.0119 0.1630 0.1688 0.7718 0.7811 0.9311 0.9387 1.2634 1.2673 4.2843 4.2871 5.7055 5.7514 6.2144 6.2601 6.3491 6.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4108 PWs) bands (ev): -22.1566 -22.1566 -20.8605 -20.8605 -16.2279 -16.2207 -15.9966 -15.9882 -15.9823 -15.9820 -10.1580 -10.1577 -6.8832 -6.8695 -6.0504 -6.0501 -6.0222 -6.0215 -5.4673 -5.4624 -4.8535 -4.8324 -4.7965 -4.7900 -0.8178 -0.8172 -0.3337 -0.3311 -0.1931 -0.1907 0.0021 0.0035 0.0761 0.0780 0.8792 0.8847 0.9505 0.9525 1.4558 1.4565 3.9766 3.9767 5.7914 5.8254 6.1606 6.1977 6.2166 6.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4106 PWs) bands (ev): -22.1578 -22.1578 -20.8629 -20.8629 -16.2099 -16.2019 -15.9965 -15.9862 -15.9819 -15.9804 -10.2092 -10.2088 -6.8845 -6.8706 -6.0530 -6.0525 -6.0230 -6.0216 -5.4182 -5.4122 -4.8828 -4.8710 -4.8006 -4.7850 -0.7702 -0.7693 -0.3337 -0.3307 -0.2175 -0.2154 -0.0557 -0.0508 0.1838 0.1843 0.8694 0.8732 1.0218 1.0262 1.4673 1.4684 3.8983 3.8987 5.8030 5.8408 6.1058 6.1281 6.1643 6.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4112 PWs) bands (ev): -22.1576 -22.1576 -20.8585 -20.8585 -16.2287 -16.2206 -15.9994 -15.9888 -15.9848 -15.9831 -10.1473 -10.1469 -6.8850 -6.8695 -6.0469 -6.0457 -6.0254 -6.0233 -5.5139 -5.5098 -4.8478 -4.8135 -4.7784 -4.7523 -0.7220 -0.7206 -0.4413 -0.4383 -0.1783 -0.1713 -0.0901 -0.0813 0.1186 0.1242 0.8888 0.8942 1.0875 1.0943 1.2995 1.3038 4.0807 4.0817 5.6613 5.6902 6.1866 6.2255 6.2535 6.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4124 PWs) bands (ev): -22.1563 -22.1563 -20.8516 -20.8516 -16.2654 -16.2593 -16.0009 -15.9938 -15.9872 -15.9869 -10.0317 -10.0315 -6.8829 -6.8693 -6.0431 -6.0384 -6.0239 -6.0225 -5.6374 -5.6336 -4.7892 -4.7694 -4.7356 -4.7305 -0.7214 -0.7201 -0.5333 -0.5297 -0.1994 -0.1959 -0.0633 -0.0622 0.0346 0.0361 0.8782 0.8815 1.0266 1.0312 1.2535 1.2551 4.3052 4.3073 5.5426 5.5635 6.3331 6.3530 6.3838 6.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4110 PWs) bands (ev): -22.1552 -22.1552 -20.8491 -20.8491 -16.2851 -16.2771 -16.0035 -15.9925 -15.9886 -15.9868 -9.9770 -9.9769 -6.8851 -6.8660 -6.0580 -6.0425 -6.0225 -6.0182 -5.6732 -5.6659 -4.7916 -4.7473 -4.7277 -4.7173 -0.7627 -0.7611 -0.5044 -0.4999 -0.2607 -0.2537 -0.0882 -0.0832 0.1656 0.1660 0.8049 0.8130 1.0586 1.0697 1.0769 1.0814 4.4419 4.4472 5.5698 5.6060 6.3054 6.3379 6.4379 6.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 4110 PWs) bands (ev): -22.1554 -22.1554 -20.8536 -20.8536 -16.2665 -16.2573 -16.0019 -15.9888 -15.9873 -15.9845 -10.0416 -10.0413 -6.8856 -6.8651 -6.0528 -6.0466 -6.0245 -6.0214 -5.5944 -5.5909 -4.8253 -4.7829 -4.7562 -4.7287 -0.8118 -0.8108 -0.3728 -0.3659 -0.2857 -0.2796 -0.0155 -0.0119 0.1630 0.1688 0.7718 0.7811 0.9311 0.9387 1.2634 1.2673 4.2843 4.2871 5.7055 5.7514 6.2144 6.2601 6.3491 6.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4105 PWs) bands (ev): -22.1554 -22.1554 -20.8536 -20.8536 -16.2665 -16.2573 -16.0016 -15.9893 -15.9868 -15.9848 -10.0417 -10.0413 -6.8855 -6.8652 -6.0509 -6.0466 -6.0252 -6.0225 -5.5942 -5.5904 -4.8213 -4.8059 -4.7443 -4.7227 -0.8103 -0.8100 -0.3738 -0.3667 -0.2865 -0.2836 -0.0117 -0.0084 0.1844 0.1848 0.7544 0.7603 0.8795 0.8853 1.3198 1.3222 4.2776 4.2796 5.7055 5.7471 6.2533 6.2992 6.3159 6.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4110 PWs) bands (ev): -22.1554 -22.1554 -20.8536 -20.8536 -16.2665 -16.2573 -16.0019 -15.9888 -15.9873 -15.9845 -10.0416 -10.0413 -6.8856 -6.8651 -6.0528 -6.0466 -6.0245 -6.0214 -5.5944 -5.5909 -4.8253 -4.7829 -4.7562 -4.7287 -0.8118 -0.8108 -0.3728 -0.3659 -0.2857 -0.2796 -0.0155 -0.0119 0.1630 0.1688 0.7718 0.7811 0.9311 0.9387 1.2634 1.2673 4.2843 4.2871 5.7055 5.7514 6.2144 6.2601 6.3491 6.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0139 ev ! total energy = -222.91913986 Ry Harris-Foulkes estimate = -222.91913987 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.57202858 Ry hartree contribution = 68.86448978 Ry xc contribution = -59.33542929 Ry ewald contribution = -129.87617177 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbClO4.save init_run : 4.02s CPU 2.16s WALL ( 1 calls) electrons : 116.91s CPU 60.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 1.60s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 97.82s CPU 50.88s WALL ( 11 calls) sum_band : 16.31s CPU 8.63s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.07s WALL ( 12 calls) newd : 2.54s CPU 1.34s WALL ( 12 calls) mix_rho : 0.12s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.13s WALL ( 736 calls) cegterg : 95.35s CPU 49.65s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.98s CPU 1.47s WALL ( 352 calls) addusdens : 1.37s CPU 0.79s WALL ( 11 calls) Called by *egterg: h_psi : 66.04s CPU 34.65s WALL ( 1390 calls) s_psi : 2.62s CPU 1.42s WALL ( 1390 calls) g_psi : 0.09s CPU 0.04s WALL ( 1006 calls) cdiaghg : 22.14s CPU 11.22s WALL ( 1358 calls) cegterg:over : 2.59s CPU 1.33s WALL ( 1006 calls) cegterg:upda : 2.01s CPU 1.05s WALL ( 1006 calls) cegterg:last : 0.63s CPU 0.36s WALL ( 352 calls) cdiaghg:chol : 1.24s CPU 0.63s WALL ( 1358 calls) cdiaghg:inve : 0.89s CPU 0.36s WALL ( 1358 calls) cdiaghg:para : 1.08s CPU 0.60s WALL ( 2716 calls) Called by h_psi: h_psi:vloc : 58.78s CPU 31.02s WALL ( 1390 calls) h_psi:vnl : 7.14s CPU 3.57s WALL ( 1390 calls) add_vuspsi : 3.93s CPU 1.97s WALL ( 1390 calls) General routines calbec : 4.10s CPU 2.08s WALL ( 1742 calls) fft : 0.61s CPU 0.31s WALL ( 356 calls) ffts : 0.06s CPU 0.05s WALL ( 92 calls) fftw : 65.27s CPU 34.45s WALL ( 225396 calls) interpolate : 0.17s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 28.80s CPU 15.22s WALL ( 225844 calls) PWSCF : 2m 4.62s CPU 1m 8.05s WALL This run was terminated on: 15:42:11 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=