Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:56 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 62 35 10 1922 844 135 Max 63 36 11 1926 862 139 Sum 2233 1285 379 69281 30731 4909 bravais-lattice index = 14 lattice parameter (alat) = 9.9817 a.u. unit-cell volume = 703.2315 (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)= 9.981698 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) K 9.00 39.09830 K( 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: 69281 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30731 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 226, 48) NL pseudopotentials 0.21 Mb ( 113, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1926) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 226, 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 39.98116, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.7 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 9.9 secs total energy = -221.24813188 Ry Harris-Foulkes estimate = -222.93156345 Ry estimated scf accuracy < 2.14875196 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.0 secs total energy = -221.33085858 Ry Harris-Foulkes estimate = -224.05300459 Ry estimated scf accuracy < 7.00409460 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 22.4 secs total energy = -222.50884610 Ry Harris-Foulkes estimate = -222.51819637 Ry estimated scf accuracy < 0.01965624 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 4.0 total cpu time spent up to now is 29.9 secs total energy = -222.54220220 Ry Harris-Foulkes estimate = -222.54485174 Ry estimated scf accuracy < 0.00765159 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 1.1 total cpu time spent up to now is 33.7 secs total energy = -222.54174283 Ry Harris-Foulkes estimate = -222.54251883 Ry estimated scf accuracy < 0.00182944 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 3.0 total cpu time spent up to now is 39.5 secs total energy = -222.54259268 Ry Harris-Foulkes estimate = -222.54262623 Ry estimated scf accuracy < 0.00012698 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 44.1 secs total energy = -222.54259127 Ry Harris-Foulkes estimate = -222.54261066 Ry estimated scf accuracy < 0.00004664 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.1 total cpu time spent up to now is 49.3 secs total energy = -222.54260038 Ry Harris-Foulkes estimate = -222.54260172 Ry estimated scf accuracy < 0.00000540 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.7 total cpu time spent up to now is 53.8 secs total energy = -222.54260050 Ry Harris-Foulkes estimate = -222.54260105 Ry estimated scf accuracy < 0.00000148 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -222.54260078 Ry Harris-Foulkes estimate = -222.54260083 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.8 total cpu time spent up to now is 65.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -25.8087 -25.8087 -21.4893 -21.4893 -16.3098 -16.3098 -16.2915 -16.2915 -16.2915 -16.2915 -10.5656 -10.5656 -9.4734 -9.4734 -9.2086 -9.2086 -9.2086 -9.2086 -5.1723 -5.1723 -5.1146 -5.1146 -5.1146 -5.1146 -0.7473 -0.7473 -0.7473 -0.7473 0.1224 0.1224 0.1576 0.1576 0.1576 0.1576 1.6031 1.6031 1.6227 1.6227 1.6227 1.6227 3.2768 3.2768 5.9919 5.9919 6.0589 6.0589 6.0589 6.0589 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 ( 3801 PWs) bands (ev): -25.8080 -25.8080 -21.4791 -21.4791 -16.3647 -16.3647 -16.3046 -16.3046 -16.2937 -16.2937 -10.4226 -10.4226 -9.4653 -9.4653 -9.2108 -9.2108 -9.1916 -9.1916 -5.2298 -5.2298 -5.1027 -5.1027 -5.0703 -5.0702 -0.7021 -0.7021 -0.7018 -0.7000 -0.2433 -0.2433 0.1018 0.1018 0.1241 0.1242 1.4259 1.4259 1.4376 1.4403 1.6183 1.6183 3.6290 3.6290 6.1091 6.1091 6.1916 6.1916 6.2215 6.2236 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 ( 3801 PWs) bands (ev): -25.8066 -25.8066 -21.4586 -21.4586 -16.4904 -16.4904 -16.3098 -16.3098 -16.2980 -16.2980 -10.1465 -10.1465 -9.4450 -9.4450 -9.2153 -9.2153 -9.1337 -9.1337 -5.4316 -5.4316 -5.0148 -5.0148 -4.9779 -4.9777 -0.8488 -0.8488 -0.5724 -0.5724 -0.5699 -0.5670 -0.0156 -0.0156 0.0048 0.0059 1.0965 1.0965 1.1073 1.1100 1.6212 1.6212 4.1343 4.1343 6.3359 6.3359 6.4829 6.4829 6.5209 6.5229 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 ( 3828 PWs) bands (ev): -25.8059 -25.8059 -21.4481 -21.4481 -16.5513 -16.5513 -16.3121 -16.3121 -16.3002 -16.3002 -10.0196 -10.0196 -9.4325 -9.4325 -9.2176 -9.2176 -9.0833 -9.0833 -5.5514 -5.5514 -4.9671 -4.9671 -4.9296 -4.9296 -1.1017 -1.1017 -0.4491 -0.4491 -0.4436 -0.4436 -0.1441 -0.1441 -0.1246 -0.1246 0.9523 0.9523 0.9646 0.9646 1.6228 1.6228 4.3225 4.3225 6.4709 6.4709 6.6210 6.6210 6.6609 6.6609 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 ( 3801 PWs) bands (ev): -25.8080 -25.8080 -21.4791 -21.4791 -16.3647 -16.3647 -16.3046 -16.3046 -16.2937 -16.2937 -10.4226 -10.4226 -9.4653 -9.4653 -9.2108 -9.2108 -9.1916 -9.1916 -5.2298 -5.2298 -5.1027 -5.1027 -5.0703 -5.0702 -0.7021 -0.7021 -0.7018 -0.7000 -0.2433 -0.2433 0.1018 0.1018 0.1241 0.1242 1.4259 1.4259 1.4376 1.4403 1.6182 1.6182 3.6290 3.6290 6.1091 6.1091 6.1916 6.1916 6.2214 6.2236 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 ( 3823 PWs) bands (ev): -25.8078 -25.8078 -21.4755 -21.4755 -16.3824 -16.3824 -16.3080 -16.3080 -16.2968 -16.2968 -10.3664 -10.3664 -9.4642 -9.4642 -9.2080 -9.2080 -9.1934 -9.1934 -5.3129 -5.3129 -5.0633 -5.0633 -5.0274 -5.0274 -0.7520 -0.7520 -0.6318 -0.6318 -0.2305 -0.2305 0.0170 0.0170 0.0382 0.0382 1.4468 1.4468 1.4643 1.4643 1.4696 1.4696 3.7652 3.7652 6.0349 6.0349 6.2841 6.2841 6.3231 6.3231 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 ( 3828 PWs) bands (ev): -25.8067 -25.8067 -21.4579 -21.4579 -16.4905 -16.4842 -16.3165 -16.3099 -16.3014 -16.3012 -10.1141 -10.1132 -9.4514 -9.4489 -9.2108 -9.2107 -9.1617 -9.1587 -5.5214 -5.5009 -4.9871 -4.9640 -4.9379 -4.9367 -0.7374 -0.7364 -0.6989 -0.6988 -0.4848 -0.4846 -0.1166 -0.1165 0.0026 0.0034 1.1354 1.1359 1.1888 1.1927 1.4751 1.4753 4.2572 4.2580 6.1371 6.1491 6.5409 6.5538 6.5876 6.5877 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 ( 3832 PWs) bands (ev): -25.8058 -25.8058 -21.4437 -21.4437 -16.5735 -16.5651 -16.3211 -16.3112 -16.3047 -16.3039 -9.9313 -9.9293 -9.4330 -9.4301 -9.2136 -9.2135 -9.1059 -9.1010 -5.6919 -5.6615 -4.9291 -4.9056 -4.8754 -4.8650 -1.0566 -1.0565 -0.5906 -0.5889 -0.4493 -0.4468 -0.1214 -0.1201 -0.0608 -0.0591 0.8541 0.8576 0.9382 0.9400 1.4875 1.4881 4.5699 4.5709 6.3317 6.3642 6.6827 6.7203 6.7432 6.7499 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 ( 3834 PWs) bands (ev): -25.8060 -25.8060 -21.4474 -21.4474 -16.5538 -16.5446 -16.3211 -16.3090 -16.3039 -16.3018 -9.9845 -9.9824 -9.4366 -9.4337 -9.2132 -9.2129 -9.1169 -9.1117 -5.6347 -5.6019 -4.9632 -4.9505 -4.8910 -4.8673 -1.0013 -1.0009 -0.5991 -0.5965 -0.4363 -0.4322 -0.2113 -0.2054 0.0726 0.0732 0.8419 0.8438 1.0150 1.0190 1.5000 1.5011 4.4886 4.4899 6.3338 6.3698 6.6253 6.6527 6.6818 6.6869 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 ( 3811 PWs) bands (ev): -25.8071 -25.8071 -21.4652 -21.4652 -16.4513 -16.4429 -16.3154 -16.3050 -16.2986 -16.2970 -10.2266 -10.2257 -9.4551 -9.4528 -9.2115 -9.2111 -9.1686 -9.1652 -5.4065 -5.3791 -5.0536 -5.0430 -4.9830 -4.9644 -0.6901 -0.6883 -0.6302 -0.6287 -0.5525 -0.5514 -0.0720 -0.0716 0.1404 0.1405 1.1412 1.1423 1.2998 1.3043 1.5373 1.5387 4.0489 4.0500 6.1792 6.1968 6.3831 6.3880 6.4646 6.4741 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 ( 3801 PWs) bands (ev): -25.8066 -25.8066 -21.4586 -21.4586 -16.4904 -16.4904 -16.3098 -16.3098 -16.2980 -16.2980 -10.1465 -10.1465 -9.4450 -9.4450 -9.2153 -9.2153 -9.1337 -9.1337 -5.4316 -5.4316 -5.0148 -5.0148 -4.9779 -4.9777 -0.8488 -0.8488 -0.5724 -0.5724 -0.5699 -0.5670 -0.0156 -0.0156 0.0048 0.0059 1.0965 1.0965 1.1073 1.1100 1.6212 1.6212 4.1343 4.1343 6.3359 6.3359 6.4829 6.4829 6.5209 6.5229 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 ( 3828 PWs) bands (ev): -25.8067 -25.8067 -21.4579 -21.4579 -16.4904 -16.4841 -16.3165 -16.3099 -16.3014 -16.3013 -10.1141 -10.1132 -9.4514 -9.4489 -9.2108 -9.2107 -9.1617 -9.1587 -5.5214 -5.5009 -4.9872 -4.9641 -4.9379 -4.9367 -0.7374 -0.7364 -0.6989 -0.6988 -0.4848 -0.4846 -0.1166 -0.1165 0.0026 0.0034 1.1354 1.1359 1.1888 1.1927 1.4750 1.4753 4.2572 4.2580 6.1371 6.1492 6.5409 6.5539 6.5876 6.5877 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 ( 3856 PWs) bands (ev): -25.8062 -25.8062 -21.4461 -21.4461 -16.5472 -16.5472 -16.3193 -16.3193 -16.3075 -16.3075 -9.9013 -9.9013 -9.4523 -9.4523 -9.2055 -9.2055 -9.1774 -9.1774 -5.7170 -5.7170 -4.8826 -4.8826 -4.8425 -4.8425 -0.8217 -0.8217 -0.7371 -0.7371 -0.3289 -0.3289 -0.2731 -0.2731 -0.2547 -0.2547 1.0609 1.0609 1.2559 1.2559 1.2651 1.2651 4.6177 4.6177 6.0104 6.0104 6.7598 6.7598 6.7996 6.7996 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 ( 3830 PWs) bands (ev): -25.8055 -25.8055 -21.4348 -21.4348 -16.6119 -16.6047 -16.3266 -16.3180 -16.3107 -16.3102 -9.7277 -9.7257 -9.4401 -9.4355 -9.2056 -9.2054 -9.1622 -9.1553 -5.8868 -5.8641 -4.8375 -4.8173 -4.7852 -4.7790 -0.9556 -0.9551 -0.8025 -0.8024 -0.4429 -0.4397 -0.2627 -0.2616 -0.0963 -0.0945 0.8529 0.8559 1.0184 1.0218 1.2670 1.2685 4.9412 4.9428 6.0673 6.0870 6.8713 6.8904 6.9261 6.9295 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 ( 3833 PWs) bands (ev): -25.8055 -25.8055 -21.4354 -21.4354 -16.6136 -16.6028 -16.3281 -16.3127 -16.3110 -16.3076 -9.7838 -9.7800 -9.4263 -9.4226 -9.2075 -9.2068 -9.1228 -9.1145 -5.8594 -5.8239 -4.8734 -4.8581 -4.8033 -4.7774 -1.0561 -1.0556 -0.6121 -0.6091 -0.5621 -0.5585 -0.1899 -0.1843 0.0743 0.0751 0.7128 0.7162 0.8571 0.8623 1.3384 1.3406 4.9059 4.9070 6.2543 6.2958 6.7732 6.8168 6.8616 6.8699 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 ( 3834 PWs) bands (ev): -25.8060 -25.8060 -21.4474 -21.4474 -16.5538 -16.5446 -16.3211 -16.3090 -16.3039 -16.3018 -9.9845 -9.9824 -9.4366 -9.4337 -9.2132 -9.2129 -9.1169 -9.1117 -5.6346 -5.6019 -4.9632 -4.9505 -4.8910 -4.8673 -1.0013 -1.0009 -0.5991 -0.5965 -0.4363 -0.4322 -0.2113 -0.2053 0.0726 0.0732 0.8419 0.8438 1.0150 1.0190 1.5000 1.5011 4.4885 4.4899 6.3338 6.3698 6.6253 6.6527 6.6818 6.6869 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 ( 3828 PWs) bands (ev): -25.8059 -25.8059 -21.4481 -21.4481 -16.5512 -16.5512 -16.3121 -16.3121 -16.3002 -16.3002 -10.0196 -10.0196 -9.4325 -9.4325 -9.2176 -9.2176 -9.0833 -9.0833 -5.5514 -5.5514 -4.9672 -4.9672 -4.9296 -4.9296 -1.1017 -1.1017 -0.4491 -0.4491 -0.4436 -0.4436 -0.1441 -0.1441 -0.1245 -0.1245 0.9523 0.9523 0.9646 0.9646 1.6227 1.6227 4.3225 4.3225 6.4709 6.4709 6.6210 6.6210 6.6609 6.6609 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 ( 3832 PWs) bands (ev): -25.8058 -25.8058 -21.4437 -21.4437 -16.5734 -16.5651 -16.3211 -16.3112 -16.3047 -16.3039 -9.9314 -9.9293 -9.4330 -9.4301 -9.2136 -9.2135 -9.1059 -9.1010 -5.6919 -5.6614 -4.9291 -4.9056 -4.8754 -4.8650 -1.0566 -1.0565 -0.5906 -0.5889 -0.4493 -0.4468 -0.1214 -0.1200 -0.0608 -0.0591 0.8541 0.8576 0.9382 0.9400 1.4874 1.4881 4.5699 4.5709 6.3317 6.3642 6.6827 6.7203 6.7432 6.7499 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 ( 3830 PWs) bands (ev): -25.8055 -25.8055 -21.4348 -21.4348 -16.6119 -16.6047 -16.3266 -16.3180 -16.3107 -16.3102 -9.7277 -9.7257 -9.4401 -9.4355 -9.2056 -9.2054 -9.1622 -9.1553 -5.8868 -5.8641 -4.8375 -4.8173 -4.7852 -4.7790 -0.9556 -0.9551 -0.8025 -0.8024 -0.4429 -0.4397 -0.2627 -0.2616 -0.0963 -0.0944 0.8529 0.8559 1.0184 1.0218 1.2670 1.2685 4.9412 4.9428 6.0673 6.0870 6.8713 6.8905 6.9261 6.9295 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 ( 3860 PWs) bands (ev): -25.8054 -25.8054 -21.4303 -21.4303 -16.6289 -16.6289 -16.3247 -16.3247 -16.3128 -16.3128 -9.5843 -9.5843 -9.4660 -9.4660 -9.2036 -9.2036 -9.1989 -9.1989 -5.9605 -5.9605 -4.7856 -4.7856 -4.7436 -4.7436 -0.9143 -0.9143 -0.8838 -0.8838 -0.4393 -0.4393 -0.4217 -0.4217 -0.0870 -0.0870 0.7750 0.7750 1.1920 1.1920 1.1990 1.1990 5.0738 5.0738 5.9326 5.9326 6.9825 6.9825 7.0222 7.0222 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 ( 3828 PWs) bands (ev): -25.8067 -25.8067 -21.4579 -21.4579 -16.4905 -16.4841 -16.3165 -16.3099 -16.3014 -16.3012 -10.1141 -10.1132 -9.4514 -9.4489 -9.2108 -9.2107 -9.1617 -9.1587 -5.5214 -5.5009 -4.9871 -4.9641 -4.9379 -4.9367 -0.7374 -0.7364 -0.6989 -0.6988 -0.4848 -0.4846 -0.1166 -0.1165 0.0026 0.0034 1.1354 1.1359 1.1888 1.1927 1.4750 1.4753 4.2572 4.2580 6.1371 6.1492 6.5409 6.5538 6.5876 6.5877 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 ( 3811 PWs) bands (ev): -25.8071 -25.8071 -21.4652 -21.4652 -16.4513 -16.4429 -16.3154 -16.3050 -16.2986 -16.2970 -10.2266 -10.2257 -9.4551 -9.4528 -9.2115 -9.2111 -9.1686 -9.1652 -5.4065 -5.3791 -5.0536 -5.0430 -4.9830 -4.9644 -0.6901 -0.6883 -0.6302 -0.6287 -0.5525 -0.5514 -0.0720 -0.0716 0.1404 0.1405 1.1412 1.1423 1.2998 1.3042 1.5373 1.5387 4.0489 4.0500 6.1792 6.1968 6.3831 6.3880 6.4646 6.4741 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 ( 3825 PWs) bands (ev): -25.8059 -25.8059 -21.4430 -21.4430 -16.5728 -16.5633 -16.3248 -16.3122 -16.3079 -16.3053 -9.8900 -9.8878 -9.4400 -9.4337 -9.2119 -9.2052 -9.1416 -9.1355 -5.7428 -5.7121 -4.9182 -4.8799 -4.8540 -4.8213 -0.9492 -0.9485 -0.7119 -0.7085 -0.3787 -0.3745 -0.2733 -0.2657 -0.0096 -0.0053 0.8653 0.8697 1.0855 1.0924 1.3139 1.3182 4.6957 4.6962 6.1839 6.2107 6.7115 6.7459 6.7843 6.8040 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 ( 3834 PWs) bands (ev): -25.8055 -25.8055 -21.4354 -21.4354 -16.6136 -16.6028 -16.3280 -16.3127 -16.3109 -16.3077 -9.7834 -9.7804 -9.4292 -9.4196 -9.2128 -9.2017 -9.1222 -9.1152 -5.8602 -5.8239 -4.8813 -4.8380 -4.8103 -4.7812 -1.0566 -1.0559 -0.6430 -0.6318 -0.5269 -0.5182 -0.2064 -0.2039 0.0556 0.0606 0.7355 0.7434 0.9137 0.9214 1.2745 1.2781 4.9141 4.9160 6.2542 6.3003 6.7339 6.7793 6.8930 6.9026 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 ( 3832 PWs) bands (ev): -25.8058 -25.8058 -21.4437 -21.4437 -16.5734 -16.5651 -16.3211 -16.3112 -16.3047 -16.3040 -9.9314 -9.9293 -9.4330 -9.4301 -9.2136 -9.2135 -9.1059 -9.1010 -5.6919 -5.6614 -4.9291 -4.9056 -4.8754 -4.8650 -1.0566 -1.0565 -0.5906 -0.5889 -0.4493 -0.4468 -0.1214 -0.1200 -0.0608 -0.0591 0.8541 0.8576 0.9382 0.9400 1.4874 1.4881 4.5699 4.5709 6.3317 6.3642 6.6827 6.7203 6.7432 6.7499 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 ( 3834 PWs) bands (ev): -25.8060 -25.8060 -21.4474 -21.4474 -16.5538 -16.5446 -16.3211 -16.3090 -16.3039 -16.3018 -9.9845 -9.9824 -9.4366 -9.4337 -9.2132 -9.2129 -9.1169 -9.1117 -5.6346 -5.6019 -4.9632 -4.9505 -4.8910 -4.8673 -1.0013 -1.0009 -0.5991 -0.5965 -0.4363 -0.4322 -0.2113 -0.2053 0.0726 0.0732 0.8419 0.8438 1.0150 1.0190 1.5000 1.5011 4.4885 4.4899 6.3338 6.3698 6.6253 6.6527 6.6818 6.6869 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 ( 3825 PWs) bands (ev): -25.8059 -25.8059 -21.4430 -21.4430 -16.5728 -16.5633 -16.3248 -16.3122 -16.3079 -16.3054 -9.8900 -9.8878 -9.4400 -9.4337 -9.2119 -9.2052 -9.1416 -9.1355 -5.7428 -5.7121 -4.9182 -4.8799 -4.8540 -4.8213 -0.9492 -0.9485 -0.7119 -0.7085 -0.3787 -0.3745 -0.2733 -0.2657 -0.0096 -0.0053 0.8653 0.8697 1.0855 1.0924 1.3139 1.3182 4.6956 4.6962 6.1839 6.2107 6.7115 6.7459 6.7843 6.8040 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 ( 3830 PWs) bands (ev): -25.8055 -25.8055 -21.4348 -21.4348 -16.6119 -16.6047 -16.3266 -16.3181 -16.3107 -16.3102 -9.7277 -9.7257 -9.4401 -9.4355 -9.2056 -9.2054 -9.1622 -9.1553 -5.8868 -5.8641 -4.8375 -4.8173 -4.7852 -4.7790 -0.9556 -0.9551 -0.8025 -0.8024 -0.4429 -0.4397 -0.2627 -0.2616 -0.0963 -0.0945 0.8529 0.8559 1.0184 1.0218 1.2669 1.2684 4.9412 4.9428 6.0673 6.0870 6.8713 6.8905 6.9261 6.9295 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 ( 3832 PWs) bands (ev): -25.8053 -25.8053 -21.4310 -21.4309 -16.6329 -16.6235 -16.3296 -16.3171 -16.3126 -16.3108 -9.6740 -9.6735 -9.4330 -9.4193 -9.2101 -9.1914 -9.1561 -9.1520 -5.9512 -5.9203 -4.8352 -4.7915 -4.7643 -4.7543 -1.0070 -1.0054 -0.7771 -0.7695 -0.4890 -0.4789 -0.3274 -0.3221 0.0531 0.0539 0.7765 0.7835 1.0514 1.0616 1.0710 1.0764 5.0936 5.0987 6.1035 6.1394 6.8378 6.8689 6.9884 6.9915 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 ( 3834 PWs) bands (ev): -25.8055 -25.8055 -21.4354 -21.4354 -16.6135 -16.6028 -16.3280 -16.3128 -16.3109 -16.3077 -9.7834 -9.7804 -9.4292 -9.4196 -9.2128 -9.2017 -9.1222 -9.1152 -5.8602 -5.8239 -4.8813 -4.8380 -4.8103 -4.7812 -1.0566 -1.0560 -0.6430 -0.6318 -0.5269 -0.5182 -0.2064 -0.2039 0.0556 0.0606 0.7355 0.7434 0.9137 0.9214 1.2745 1.2781 4.9141 4.9160 6.2542 6.3003 6.7339 6.7793 6.8930 6.9026 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 ( 3833 PWs) bands (ev): -25.8055 -25.8055 -21.4354 -21.4354 -16.6135 -16.6028 -16.3281 -16.3127 -16.3110 -16.3076 -9.7838 -9.7800 -9.4263 -9.4226 -9.2075 -9.2068 -9.1228 -9.1145 -5.8594 -5.8238 -4.8734 -4.8581 -4.8033 -4.7774 -1.0561 -1.0556 -0.6121 -0.6091 -0.5621 -0.5585 -0.1899 -0.1843 0.0743 0.0751 0.7129 0.7163 0.8570 0.8623 1.3383 1.3406 4.9059 4.9070 6.2543 6.2958 6.7732 6.8168 6.8616 6.8699 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 ( 3834 PWs) bands (ev): -25.8055 -25.8055 -21.4354 -21.4354 -16.6135 -16.6028 -16.3280 -16.3128 -16.3109 -16.3077 -9.7834 -9.7804 -9.4292 -9.4196 -9.2128 -9.2017 -9.1222 -9.1152 -5.8602 -5.8239 -4.8813 -4.8380 -4.8103 -4.7811 -1.0566 -1.0560 -0.6430 -0.6318 -0.5269 -0.5182 -0.2064 -0.2039 0.0556 0.0607 0.7355 0.7435 0.9137 0.9214 1.2745 1.2781 4.9141 4.9160 6.2542 6.3003 6.7339 6.7793 6.8930 6.9026 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 2.9387 ev ! total energy = -222.54260083 Ry Harris-Foulkes estimate = -222.54260084 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.38817640 Ry hartree contribution = 72.24241301 Ry xc contribution = -51.39111936 Ry ewald contribution = -133.00571808 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KClO4.save init_run : 4.00s CPU 2.14s WALL ( 1 calls) electrons : 117.44s CPU 61.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 1.60s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 98.25s CPU 51.05s WALL ( 11 calls) sum_band : 16.43s CPU 8.58s 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 0.08s WALL ( 12 calls) newd : 2.53s CPU 1.31s WALL ( 12 calls) mix_rho : 0.13s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.12s WALL ( 736 calls) cegterg : 95.96s CPU 49.87s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.93s CPU 1.48s WALL ( 352 calls) addusdens : 1.26s CPU 0.72s WALL ( 11 calls) Called by *egterg: h_psi : 65.89s CPU 34.60s WALL ( 1471 calls) s_psi : 2.80s CPU 1.40s WALL ( 1471 calls) g_psi : 0.10s CPU 0.04s WALL ( 1087 calls) cdiaghg : 22.87s CPU 11.75s WALL ( 1439 calls) cegterg:over : 2.41s CPU 1.25s WALL ( 1087 calls) cegterg:upda : 1.97s CPU 0.97s WALL ( 1087 calls) cegterg:last : 0.64s CPU 0.33s WALL ( 352 calls) cdiaghg:chol : 1.27s CPU 0.65s WALL ( 1439 calls) cdiaghg:inve : 0.68s CPU 0.37s WALL ( 1439 calls) cdiaghg:para : 1.36s CPU 0.61s WALL ( 2878 calls) Called by h_psi: h_psi:vloc : 59.12s CPU 31.09s WALL ( 1471 calls) h_psi:vnl : 6.67s CPU 3.46s WALL ( 1471 calls) add_vuspsi : 3.70s CPU 1.93s WALL ( 1471 calls) General routines calbec : 3.88s CPU 2.00s WALL ( 1823 calls) fft : 0.55s CPU 0.28s WALL ( 356 calls) ffts : 0.09s CPU 0.04s WALL ( 92 calls) fftw : 65.83s CPU 34.55s WALL ( 225088 calls) interpolate : 0.15s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 24.79s CPU 12.96s WALL ( 225536 calls) PWSCF : 2m 5.18s CPU 1m 8.32s WALL This run was terminated on: 15:42: 4 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=