Program PWSCF v.5.4.0 starts on 11Feb2017 at 22: 1:43 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 74 74 20 5208 5208 738 Max 75 75 21 5213 5213 747 Sum 2677 2677 733 187569 187569 26671 bravais-lattice index = 14 lattice parameter (alat) = 9.6924 a.u. unit-cell volume = 1328.1772 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.692405 celldm(2)= 1.000000 celldm(3)= 1.684344 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.684344 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.593703 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 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 PseudoPot. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Li 3.00 6.94100 Li( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8421720 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8421720 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8421720 ) 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 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 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 0.1979010), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1979010), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1979010), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1979010), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1979010), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1979010), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1979010), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1979010), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1979010), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1979010), 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 = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 187569 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.04 Mb ( 1334, 100) NL pseudopotentials 2.81 Mb ( 667, 276) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 5210) G-vector shells 0.02 Mb ( 2453) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.14 Mb ( 1334, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.95304, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 23.6 secs total energy = -447.77985990 Ry Harris-Foulkes estimate = -450.03702695 Ry estimated scf accuracy < 3.08216935 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 4.1 total cpu time spent up to now is 39.0 secs total energy = -448.54335320 Ry Harris-Foulkes estimate = -450.03523915 Ry estimated scf accuracy < 3.03579381 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 3.2 total cpu time spent up to now is 49.7 secs total energy = -448.75221726 Ry Harris-Foulkes estimate = -448.88663090 Ry estimated scf accuracy < 0.24409456 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 6.3 total cpu time spent up to now is 69.1 secs total energy = -449.13412102 Ry Harris-Foulkes estimate = -449.30575172 Ry estimated scf accuracy < 0.45028081 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 3.4 total cpu time spent up to now is 79.9 secs total energy = -449.08158471 Ry Harris-Foulkes estimate = -449.15765283 Ry estimated scf accuracy < 0.11331081 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 4.6 total cpu time spent up to now is 97.0 secs total energy = -449.15007065 Ry Harris-Foulkes estimate = -449.21160524 Ry estimated scf accuracy < 0.13602636 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 107.8 secs total energy = -449.16191930 Ry Harris-Foulkes estimate = -449.16327900 Ry estimated scf accuracy < 0.01423085 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 4.9 total cpu time spent up to now is 123.5 secs total energy = -449.17225644 Ry Harris-Foulkes estimate = -449.17230398 Ry estimated scf accuracy < 0.00007688 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 5.4 total cpu time spent up to now is 142.8 secs total energy = -449.17241000 Ry Harris-Foulkes estimate = -449.17249773 Ry estimated scf accuracy < 0.00062375 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 152.2 secs total energy = -449.17235687 Ry Harris-Foulkes estimate = -449.17241304 Ry estimated scf accuracy < 0.00045222 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 164.0 secs total energy = -449.17237937 Ry Harris-Foulkes estimate = -449.17237247 Ry estimated scf accuracy < 0.00020408 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -449.17238249 Ry Harris-Foulkes estimate = -449.17237980 Ry estimated scf accuracy < 0.00021995 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 182.9 secs total energy = -449.17237743 Ry Harris-Foulkes estimate = -449.17238263 Ry estimated scf accuracy < 0.00022578 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 192.3 secs total energy = -449.17236158 Ry Harris-Foulkes estimate = -449.17237753 Ry estimated scf accuracy < 0.00021653 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 201.6 secs total energy = -449.17236243 Ry Harris-Foulkes estimate = -449.17236199 Ry estimated scf accuracy < 0.00018044 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 210.9 secs total energy = -449.17226918 Ry Harris-Foulkes estimate = -449.17236257 Ry estimated scf accuracy < 0.00018002 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 3.8 total cpu time spent up to now is 224.9 secs total energy = -449.17231635 Ry Harris-Foulkes estimate = -449.17231530 Ry estimated scf accuracy < 0.00000326 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 4.4 total cpu time spent up to now is 236.8 secs total energy = -449.17231631 Ry Harris-Foulkes estimate = -449.17231858 Ry estimated scf accuracy < 0.00000789 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 246.3 secs total energy = -449.17231583 Ry Harris-Foulkes estimate = -449.17231647 Ry estimated scf accuracy < 0.00000388 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 2.1 total cpu time spent up to now is 256.6 secs total energy = -449.17231639 Ry Harris-Foulkes estimate = -449.17231606 Ry estimated scf accuracy < 0.00000166 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 266.1 secs total energy = -449.17231628 Ry Harris-Foulkes estimate = -449.17231643 Ry estimated scf accuracy < 0.00000232 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 275.6 secs total energy = -449.17231556 Ry Harris-Foulkes estimate = -449.17231629 Ry estimated scf accuracy < 0.00000193 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.6 total cpu time spent up to now is 287.2 secs total energy = -449.17231571 Ry Harris-Foulkes estimate = -449.17231581 Ry estimated scf accuracy < 0.00000020 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 4.6 total cpu time spent up to now is 301.8 secs total energy = -449.17231582 Ry Harris-Foulkes estimate = -449.17231583 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 2.6 total cpu time spent up to now is 312.5 secs total energy = -449.17231582 Ry Harris-Foulkes estimate = -449.17231583 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 325.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23453 PWs) bands (ev): -39.7288 -39.7288 -39.7288 -39.7288 -24.7436 -24.7436 -24.7354 -24.7354 -20.3292 -20.3292 -20.3173 -20.3173 -15.9450 -15.9450 -15.9341 -15.9341 -15.9304 -15.9304 -15.9202 -15.9202 -15.9148 -15.9148 -15.8436 -15.8436 -8.4702 -8.4702 -8.4324 -8.4324 -8.2243 -8.2243 -8.1989 -8.1989 -8.1848 -8.1848 -8.1371 -8.1371 -5.7558 -5.7558 -5.2856 -5.2856 -3.3402 -3.3402 -3.3232 -3.3232 -3.2555 -3.2555 -3.1913 -3.1913 -3.1692 -3.1692 -3.1657 -3.1657 -0.3084 -0.3084 -0.3066 -0.3066 -0.2833 -0.2833 0.0038 0.0038 0.0072 0.0072 0.4341 0.4341 0.4538 0.4538 0.6415 0.6415 0.6714 0.6714 0.6801 0.6801 1.9367 1.9367 2.0525 2.0525 2.2629 2.2629 2.2751 2.2751 2.6593 2.6593 2.6723 2.6723 8.2342 8.2342 9.9467 9.9467 11.1427 11.1427 11.1845 11.1845 11.2033 11.2033 11.4356 11.4356 11.7510 11.7510 12.3386 12.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1979 ( 23495 PWs) bands (ev): -39.7288 -39.7288 -39.7288 -39.7288 -24.7415 -24.7415 -24.7375 -24.7375 -20.3262 -20.3262 -20.3203 -20.3203 -15.9418 -15.9418 -15.9363 -15.9363 -15.9278 -15.9278 -15.9228 -15.9228 -15.8978 -15.8978 -15.8619 -15.8619 -8.4588 -8.4588 -8.4400 -8.4400 -8.2054 -8.2054 -8.1954 -8.1953 -8.1883 -8.1883 -8.1618 -8.1618 -5.6453 -5.6453 -5.4110 -5.4110 -3.3029 -3.3029 -3.2857 -3.2853 -3.2401 -3.2401 -3.2259 -3.2259 -3.2071 -3.2067 -3.1983 -3.1983 -0.2467 -0.2467 -0.2452 -0.2439 -0.0988 -0.0988 -0.0965 -0.0948 -0.0403 -0.0403 0.4341 0.4341 0.5156 0.5156 0.5352 0.5359 0.6158 0.6158 0.6359 0.6363 1.9646 1.9646 2.0227 2.0227 2.3571 2.3571 2.3690 2.3697 2.5553 2.5553 2.5677 2.5684 8.5578 8.5578 9.3452 9.3452 11.4224 11.4224 11.4368 11.4368 11.4443 11.4457 11.5036 11.5036 11.9691 11.9694 11.9874 12.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 23467 PWs) bands (ev): -39.7288 -39.7288 -39.7288 -39.7288 -24.7426 -24.7426 -24.7349 -24.7349 -20.3259 -20.3259 -20.3139 -20.3139 -15.9687 -15.9581 -15.9482 -15.9458 -15.9407 -15.9359 -15.9307 -15.9287 -15.9037 -15.8960 -15.8450 -15.8448 -8.4684 -8.4640 -8.4421 -8.4267 -8.2209 -8.2159 -8.1995 -8.1985 -8.1904 -8.1882 -8.1420 -8.1268 -5.6943 -5.6917 -5.2940 -5.2934 -3.3468 -3.3318 -3.3181 -3.3082 -3.2123 -3.1960 -3.1838 -3.1692 -3.1522 -3.1446 -3.0868 -3.0750 -0.3528 -0.3497 -0.2885 -0.2878 -0.2598 -0.2590 -0.0258 -0.0254 0.0754 0.0776 0.3446 0.3506 0.4054 0.4054 0.4544 0.4576 0.6054 0.6063 0.6459 0.6472 2.0306 2.0323 2.0983 2.0995 2.2495 2.2540 2.2639 2.2668 2.6011 2.6023 2.6464 2.6472 8.5719 8.5728 10.1651 10.1659 11.0820 11.0910 11.2069 11.2143 11.4369 11.4413 11.5445 11.5500 11.7774 11.7939 12.0656 12.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1979 ( 23453 PWs) bands (ev): -39.7288 -39.7288 -39.7288 -39.7288 -24.7407 -24.7407 -24.7368 -24.7368 -20.3229 -20.3229 -20.3169 -20.3169 -15.9614 -15.9542 -15.9503 -15.9482 -15.9381 -15.9360 -15.9330 -15.9316 -15.8902 -15.8847 -15.8605 -15.8588 -8.4580 -8.4560 -8.4458 -8.4353 -8.2063 -8.2036 -8.1961 -8.1952 -8.1893 -8.1882 -8.1612 -8.1506 -5.6006 -5.5989 -5.4009 -5.4007 -3.3238 -3.3150 -3.2959 -3.2878 -3.2246 -3.2170 -3.1845 -3.1823 -3.1531 -3.1440 -3.1054 -3.1018 -0.2668 -0.2662 -0.2272 -0.2266 -0.1464 -0.1459 -0.1169 -0.1162 0.0125 0.0144 0.3161 0.3176 0.4325 0.4373 0.4804 0.4835 0.5413 0.5431 0.5782 0.5791 2.0483 2.0499 2.0856 2.0861 2.3245 2.3269 2.3688 2.3705 2.5058 2.5073 2.5581 2.5591 8.8613 8.8618 9.5864 9.5866 11.3275 11.3371 11.4009 11.4097 11.5601 11.5608 11.6757 11.6807 11.8573 11.8598 11.9390 11.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 23449 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7408 -24.7408 -24.7339 -24.7339 -20.3189 -20.3189 -20.3075 -20.3075 -15.9958 -15.9879 -15.9732 -15.9714 -15.9523 -15.9500 -15.9425 -15.9406 -15.8903 -15.8846 -15.8496 -15.8489 -8.4634 -8.4592 -8.4429 -8.4304 -8.2169 -8.2089 -8.2012 -8.1965 -8.1924 -8.1844 -8.1379 -8.1246 -5.5512 -5.5482 -5.3241 -5.3228 -3.3612 -3.3548 -3.2625 -3.2602 -3.1918 -3.1845 -3.0787 -3.0738 -3.0442 -3.0366 -2.9505 -2.9451 -0.3707 -0.3669 -0.2570 -0.2557 -0.2145 -0.2116 -0.0696 -0.0680 -0.0179 -0.0158 0.1110 0.1141 0.2681 0.2800 0.3151 0.3163 0.4944 0.4950 0.5632 0.5652 2.1199 2.1220 2.2228 2.2268 2.2531 2.2574 2.3134 2.3182 2.4762 2.4790 2.6081 2.6091 9.3941 9.3957 10.5427 10.5460 11.0575 11.0625 11.1649 11.1737 11.4854 11.4895 11.6450 11.6538 11.7752 11.7755 11.9124 11.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1979 ( 23436 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7391 -24.7391 -24.7356 -24.7356 -20.3160 -20.3160 -20.3103 -20.3103 -15.9895 -15.9841 -15.9776 -15.9765 -15.9505 -15.9480 -15.9456 -15.9432 -15.8797 -15.8754 -15.8593 -15.8576 -8.4575 -8.4518 -8.4458 -8.4366 -8.2101 -8.2031 -8.2014 -8.1982 -8.1793 -8.1784 -8.1548 -8.1430 -5.4983 -5.4964 -5.3849 -5.3842 -3.3371 -3.3279 -3.2900 -3.2759 -3.1687 -3.1566 -3.1072 -3.1010 -3.0158 -3.0108 -2.9690 -2.9656 -0.3175 -0.3153 -0.2250 -0.2226 -0.1800 -0.1782 -0.0989 -0.0963 -0.0580 -0.0532 0.0616 0.0630 0.3082 0.3163 0.3745 0.3779 0.4467 0.4500 0.4684 0.4700 2.1580 2.1645 2.2110 2.2179 2.3272 2.3340 2.3689 2.3743 2.4343 2.4386 2.5315 2.5330 9.5891 9.5899 10.1106 10.1117 11.0827 11.0887 11.2977 11.3038 11.5214 11.5246 11.5388 11.5467 11.8914 11.8964 12.0299 12.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 23416 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7399 -24.7399 -24.7334 -24.7334 -20.3150 -20.3150 -20.3046 -20.3046 -16.0013 -16.0013 -15.9885 -15.9885 -15.9572 -15.9572 -15.9465 -15.9465 -15.8828 -15.8828 -15.8522 -15.8522 -8.4602 -8.4602 -8.4370 -8.4370 -8.2147 -8.2147 -8.1993 -8.1993 -8.1812 -8.1812 -8.1305 -8.1305 -5.4402 -5.4402 -5.3742 -5.3742 -3.3669 -3.3669 -3.2305 -3.2305 -3.1728 -3.1728 -3.0289 -3.0289 -2.9895 -2.9895 -2.8718 -2.8718 -0.3133 -0.3133 -0.2898 -0.2898 -0.2289 -0.2289 -0.2122 -0.2122 -0.0286 -0.0286 0.0016 0.0016 0.2351 0.2351 0.3812 0.3812 0.3941 0.3941 0.4980 0.4980 2.1272 2.1272 2.2557 2.2557 2.3098 2.3098 2.3895 2.3895 2.3976 2.3976 2.5914 2.5914 10.1088 10.1088 10.4298 10.4298 11.0232 11.0232 11.0665 11.0665 11.4666 11.4666 11.7322 11.7322 11.7478 11.7478 11.9567 11.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1979 ( 23450 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7383 -24.7383 -24.7350 -24.7350 -20.3124 -20.3124 -20.3072 -20.3072 -15.9987 -15.9986 -15.9923 -15.9923 -15.9562 -15.9536 -15.9508 -15.9483 -15.8755 -15.8727 -15.8602 -15.8576 -8.4575 -8.4493 -8.4450 -8.4387 -8.2113 -8.2058 -8.2012 -8.1997 -8.1736 -8.1726 -8.1509 -8.1425 -5.4263 -5.4255 -5.3933 -5.3927 -3.3375 -3.3299 -3.2755 -3.2622 -3.1390 -3.1285 -3.0685 -3.0619 -2.9544 -2.9513 -2.8948 -2.8922 -0.3189 -0.3179 -0.3009 -0.3004 -0.2006 -0.2001 -0.1934 -0.1929 -0.0175 -0.0163 -0.0082 -0.0073 0.2801 0.2827 0.3567 0.3627 0.3653 0.3669 0.4028 0.4105 2.1756 2.1821 2.2690 2.2795 2.3470 2.3521 2.4008 2.4083 2.4090 2.4117 2.5187 2.5192 10.1665 10.1671 10.3183 10.3188 11.0246 11.0296 11.0315 11.0377 11.4204 11.4223 11.5835 11.5851 11.7560 11.7571 11.8986 11.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 23473 PWs) bands (ev): -39.7288 -39.7288 -39.7287 -39.7287 -24.7413 -24.7413 -24.7341 -24.7341 -20.3205 -20.3205 -20.3093 -20.3093 -15.9888 -15.9798 -15.9636 -15.9634 -15.9484 -15.9479 -15.9432 -15.9425 -15.8924 -15.8852 -15.8488 -15.8480 -8.4630 -8.4597 -8.4463 -8.4273 -8.2136 -8.2105 -8.2018 -8.2009 -8.1926 -8.1853 -8.1398 -8.1238 -5.5918 -5.5887 -5.3108 -5.3102 -3.3269 -3.3177 -3.3147 -3.3126 -3.1814 -3.1700 -3.1165 -3.1151 -3.0634 -3.0508 -2.9984 -2.9876 -0.3721 -0.3698 -0.2619 -0.2612 -0.2411 -0.2404 -0.0468 -0.0466 0.0880 0.0984 0.1174 0.1194 0.2620 0.2752 0.3721 0.3724 0.5187 0.5191 0.5873 0.5888 2.1400 2.1423 2.1585 2.1611 2.2491 2.2509 2.2917 2.2959 2.5127 2.5137 2.6145 2.6155 9.1455 9.1468 10.4543 10.4563 11.1054 11.1111 11.1781 11.1798 11.4485 11.4492 11.6311 11.6320 11.8361 11.8391 11.8718 11.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1979 ( 23442 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7395 -24.7395 -24.7359 -24.7359 -20.3177 -20.3177 -20.3121 -20.3121 -15.9812 -15.9752 -15.9686 -15.9664 -15.9491 -15.9484 -15.9447 -15.9446 -15.8810 -15.8764 -15.8589 -15.8576 -8.4602 -8.4522 -8.4467 -8.4339 -8.2143 -8.2092 -8.1979 -8.1915 -8.1809 -8.1797 -8.1538 -8.1458 -5.5268 -5.5251 -5.3854 -5.3849 -3.3261 -3.3247 -3.2925 -3.2860 -3.1887 -3.1872 -3.1178 -3.1141 -3.0577 -3.0492 -2.9988 -2.9970 -0.2999 -0.2998 -0.2342 -0.2329 -0.1529 -0.1516 -0.1489 -0.1488 0.0033 0.0075 0.1228 0.1232 0.3267 0.3326 0.4171 0.4172 0.4669 0.4683 0.4959 0.4968 2.1490 2.1520 2.1799 2.1812 2.3169 2.3212 2.3669 2.3674 2.4373 2.4393 2.5528 2.5537 9.3550 9.3551 9.9869 9.9870 11.1180 11.1187 11.2144 11.2173 11.6552 11.6556 11.6648 11.6662 11.8359 11.8379 11.9863 11.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 23426 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7399 -24.7399 -24.7334 -24.7334 -20.3139 -20.3139 -20.3057 -20.3057 -15.9992 -15.9937 -15.9832 -15.9806 -15.9631 -15.9607 -15.9559 -15.9542 -15.8812 -15.8764 -15.8555 -15.8536 -8.4620 -8.4560 -8.4444 -8.4301 -8.2172 -8.2143 -8.1991 -8.1940 -8.1856 -8.1798 -8.1355 -8.1267 -5.4602 -5.4583 -5.3505 -5.3495 -3.3360 -3.3308 -3.2689 -3.2606 -3.1497 -3.1431 -3.0484 -3.0450 -2.9847 -2.9771 -2.9104 -2.9064 -0.3587 -0.3567 -0.2845 -0.2827 -0.2545 -0.2528 -0.2192 -0.2169 0.0191 0.0236 0.0537 0.0553 0.2536 0.2577 0.3155 0.3197 0.4216 0.4235 0.5023 0.5043 2.1589 2.1610 2.2259 2.2287 2.2914 2.2927 2.3793 2.3836 2.4292 2.4319 2.5804 2.5818 9.9299 9.9314 10.5153 10.5183 10.9752 10.9774 11.0291 11.0341 11.4778 11.4794 11.7119 11.7196 11.7625 11.7709 11.8945 11.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1979 ( 23438 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7383 -24.7383 -24.7350 -24.7350 -20.3119 -20.3119 -20.3078 -20.3078 -15.9945 -15.9915 -15.9863 -15.9859 -15.9617 -15.9605 -15.9586 -15.9569 -15.8725 -15.8704 -15.8598 -15.8585 -8.4638 -8.4545 -8.4392 -8.4332 -8.2221 -8.2183 -8.1892 -8.1864 -8.1770 -8.1733 -8.1476 -8.1429 -5.4348 -5.4338 -5.3789 -5.3784 -3.3322 -3.3277 -3.2636 -3.2557 -3.1322 -3.1265 -3.0680 -3.0646 -2.9664 -2.9636 -2.9171 -2.9150 -0.3619 -0.3608 -0.2884 -0.2871 -0.2524 -0.2514 -0.2103 -0.2083 0.0296 0.0319 0.0803 0.0821 0.2958 0.3012 0.3241 0.3273 0.3701 0.3734 0.3973 0.4009 2.1993 2.2060 2.2628 2.2726 2.3166 2.3235 2.4017 2.4070 2.4191 2.4214 2.5272 2.5283 10.0050 10.0058 10.3244 10.3254 10.9194 10.9216 11.0015 11.0042 11.5802 11.5899 11.6060 11.6133 11.7361 11.7479 11.8516 11.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 23400 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7394 -24.7394 -24.7331 -24.7331 -20.3081 -20.3081 -20.3081 -20.3081 -15.9889 -15.9889 -15.9864 -15.9792 -15.9730 -15.9730 -15.9704 -15.9704 -15.8698 -15.8653 -15.8653 -15.8623 -8.4600 -8.4600 -8.4349 -8.4349 -8.2201 -8.2200 -8.1861 -8.1859 -8.1855 -8.1855 -8.1319 -8.1319 -5.3882 -5.3882 -5.3851 -5.3847 -3.2950 -3.2820 -3.2820 -3.2798 -3.1188 -3.1188 -3.0285 -3.0285 -2.9525 -2.9366 -2.9358 -2.9358 -0.3698 -0.3698 -0.3311 -0.3311 -0.3010 -0.2996 -0.2978 -0.2978 0.1267 0.1267 0.1876 0.1876 0.1896 0.1930 0.2019 0.2019 0.4371 0.4424 0.4424 0.4433 2.1847 2.1847 2.2520 2.2532 2.2592 2.2592 2.4262 2.4264 2.4311 2.4311 2.5567 2.5567 10.3039 10.3039 10.3067 10.3092 10.9131 10.9137 10.9139 10.9139 11.5278 11.5278 11.8267 11.8267 11.8526 11.8608 11.8608 11.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1979 ( 23406 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7378 -24.7378 -24.7347 -24.7347 -20.3081 -20.3081 -20.3081 -20.3081 -15.9877 -15.9877 -15.9852 -15.9842 -15.9741 -15.9741 -15.9724 -15.9724 -15.8646 -15.8636 -15.8632 -15.8632 -8.4638 -8.4638 -8.4309 -8.4309 -8.2276 -8.2276 -8.1792 -8.1792 -8.1758 -8.1758 -8.1432 -8.1432 -5.3882 -5.3882 -5.3847 -5.3846 -3.2885 -3.2852 -3.2814 -3.2814 -3.0810 -3.0810 -3.0636 -3.0636 -2.9412 -2.9377 -2.9307 -2.9307 -0.4390 -0.4390 -0.3050 -0.3050 -0.3012 -0.3012 -0.2408 -0.2408 0.0794 0.0794 0.2060 0.2060 0.2617 0.2676 0.2719 0.2719 0.3355 0.3419 0.3419 0.3422 2.2356 2.2356 2.2865 2.2977 2.2977 2.2995 2.4165 2.4290 2.4296 2.4296 2.5141 2.5141 10.2585 10.2585 10.2629 10.2629 10.8745 10.8762 10.8768 10.8768 11.6221 11.6221 11.6857 11.6857 11.7034 11.7195 11.7195 11.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.1979 ( 23442 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7395 -24.7395 -24.7359 -24.7359 -20.3177 -20.3177 -20.3121 -20.3121 -15.9819 -15.9748 -15.9683 -15.9667 -15.9484 -15.9479 -15.9451 -15.9446 -15.8814 -15.8759 -15.8589 -15.8581 -8.4601 -8.4532 -8.4446 -8.4337 -8.2110 -8.2086 -8.1952 -8.1912 -8.1861 -8.1818 -8.1575 -8.1433 -5.5256 -5.5233 -5.3865 -5.3863 -3.3297 -3.3219 -3.2867 -3.2863 -3.1621 -3.1553 -3.1427 -3.1394 -3.0417 -3.0324 -3.0282 -3.0209 -0.3100 -0.3091 -0.2253 -0.2247 -0.1607 -0.1588 -0.1006 -0.1002 0.0151 0.0217 0.0661 0.0664 0.3342 0.3412 0.3941 0.3947 0.4866 0.4888 0.5025 0.5031 2.1531 2.1548 2.1800 2.1821 2.3100 2.3150 2.3653 2.3653 2.4862 2.4871 2.5009 2.5012 9.3874 9.3884 9.9404 9.9417 11.2655 11.2729 11.3631 11.3668 11.4421 11.4428 11.6910 11.6962 11.7935 11.7951 11.9688 11.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.1979 ( 23438 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7383 -24.7383 -24.7350 -24.7350 -20.3119 -20.3119 -20.3078 -20.3078 -15.9955 -15.9914 -15.9863 -15.9850 -15.9628 -15.9596 -15.9586 -15.9563 -15.8736 -15.8693 -15.8604 -15.8585 -8.4628 -8.4578 -8.4389 -8.4298 -8.2210 -8.2200 -8.1900 -8.1857 -8.1751 -8.1716 -8.1522 -8.1424 -5.4339 -5.4324 -5.3799 -5.3794 -3.3069 -3.2981 -3.2813 -3.2772 -3.1239 -3.1147 -3.0819 -3.0741 -2.9694 -2.9621 -2.9296 -2.9262 -0.3497 -0.3469 -0.3009 -0.2982 -0.2184 -0.2171 -0.1593 -0.1581 -0.0179 -0.0138 0.0241 0.0246 0.2618 0.2658 0.2969 0.2993 0.4213 0.4247 0.4418 0.4437 2.2060 2.2117 2.2864 2.2952 2.3436 2.3480 2.3731 2.3784 2.4228 2.4273 2.4801 2.4818 10.0507 10.0520 10.2863 10.2887 11.0421 11.0446 11.0830 11.0870 11.4204 11.4292 11.6489 11.6596 11.7281 11.7336 11.8638 11.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.1979 ( 23406 PWs) bands (ev): -39.7287 -39.7287 -39.7287 -39.7287 -24.7379 -24.7379 -24.7347 -24.7347 -20.3081 -20.3081 -20.3081 -20.3081 -15.9880 -15.9880 -15.9874 -15.9815 -15.9739 -15.9739 -15.9722 -15.9722 -15.8674 -15.8634 -15.8634 -15.8612 -8.4657 -8.4657 -8.4286 -8.4286 -8.2295 -8.2295 -8.1771 -8.1771 -8.1727 -8.1727 -8.1468 -8.1468 -5.3882 -5.3882 -5.3849 -5.3846 -3.2864 -3.2711 -3.2711 -3.2665 -3.1121 -3.1121 -3.0289 -3.0289 -2.9662 -2.9468 -2.9468 -2.9455 -0.4362 -0.4362 -0.2855 -0.2855 -0.2554 -0.2535 -0.2494 -0.2494 0.1301 0.1301 0.1394 0.1402 0.1444 0.1444 0.1883 0.1883 0.4261 0.4294 0.4339 0.4339 2.2799 2.2908 2.2908 2.2917 2.3299 2.3299 2.4103 2.4191 2.4191 2.4228 2.4270 2.4270 10.2775 10.2775 10.2800 10.2826 10.9774 10.9787 10.9787 10.9823 11.5647 11.5703 11.5703 11.5869 11.5869 11.5899 11.7956 11.7956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8506 ev ! total energy = -449.17231582 Ry Harris-Foulkes estimate = -449.17231583 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.01776712 Ry hartree contribution = 150.23687818 Ry xc contribution = -101.43796286 Ry ewald contribution = -269.95346402 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file KLiSO4.save init_run : 10.89s CPU 5.98s WALL ( 1 calls) electrons : 480.17s CPU 319.23s WALL ( 1 calls) Called by init_run: wfcinit : 8.89s CPU 4.77s WALL ( 1 calls) potinit : 0.37s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 384.54s CPU 264.31s WALL ( 26 calls) sum_band : 81.16s CPU 43.90s WALL ( 26 calls) v_of_rho : 0.51s CPU 0.25s WALL ( 27 calls) v_h : 0.04s CPU 0.01s WALL ( 27 calls) v_xc : 0.48s CPU 0.23s WALL ( 27 calls) newd : 13.44s CPU 8.22s WALL ( 27 calls) mix_rho : 0.73s CPU 0.40s WALL ( 26 calls) Called by c_bands: init_us_2 : 3.87s CPU 1.99s WALL ( 901 calls) cegterg : 348.75s CPU 245.63s WALL ( 442 calls) Called by sum_band: sum_band:bec : 8.55s CPU 4.34s WALL ( 442 calls) addusdens : 8.36s CPU 5.44s WALL ( 26 calls) Called by *egterg: h_psi : 220.64s CPU 143.10s WALL ( 1751 calls) s_psi : 25.99s CPU 17.58s WALL ( 1751 calls) g_psi : 0.93s CPU 0.61s WALL ( 1292 calls) cdiaghg : 34.24s CPU 32.08s WALL ( 1734 calls) cegterg:over : 16.13s CPU 16.03s WALL ( 1292 calls) cegterg:upda : 22.51s CPU 17.27s WALL ( 1292 calls) cegterg:last : 5.63s CPU 5.62s WALL ( 451 calls) cdiaghg:chol : 1.88s CPU 1.92s WALL ( 1734 calls) cdiaghg:inve : 1.60s CPU 1.39s WALL ( 1734 calls) cdiaghg:para : 2.42s CPU 2.43s WALL ( 3468 calls) Called by h_psi: h_psi:vloc : 158.53s CPU 102.27s WALL ( 1751 calls) h_psi:vnl : 59.76s CPU 39.35s WALL ( 1751 calls) add_vuspsi : 29.91s CPU 19.61s WALL ( 1751 calls) General routines calbec : 46.81s CPU 28.43s WALL ( 2193 calls) fft : 1.41s CPU 0.72s WALL ( 509 calls) fftw : 180.17s CPU 112.18s WALL ( 548520 calls) Parallel routines fft_scatter : 98.05s CPU 62.18s WALL ( 549029 calls) PWSCF : 8m19.06s CPU 5m35.02s WALL This run was terminated on: 22: 7:18 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=