Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 1857 1391 198 Max 36 30 9 1864 1408 204 Sum 2539 2107 583 133777 100697 14503 bravais-lattice index = 14 lattice parameter (alat) = 10.6770 a.u. unit-cell volume = 1360.0396 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 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)= 10.676952 celldm(2)= 1.000000 celldm(3)= 1.290265 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 1.290265 ) 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 0.775034 ) PseudoPot. # 1 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. # 2 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -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 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2583448), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2583448), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2583448), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2583448), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2583448), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 133777 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 100697 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 372, 116) NL pseudopotentials 0.84 Mb ( 186, 296) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1860) G-vector shells 0.01 Mb ( 948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 372, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.05 Mb ( 296, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.93714, renormalised to 96.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 65.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 15.8 secs total energy = -568.23267769 Ry Harris-Foulkes estimate = -572.05020349 Ry estimated scf accuracy < 4.86583193 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 4.8 total cpu time spent up to now is 24.3 secs total energy = -568.10063050 Ry Harris-Foulkes estimate = -576.37540375 Ry estimated scf accuracy < 23.85847432 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 31.5 secs total energy = -571.13522869 Ry Harris-Foulkes estimate = -571.42484875 Ry estimated scf accuracy < 0.88199246 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-04, avg # of iterations = 3.1 negative rho (up, down): 1.021E-04 0.000E+00 total cpu time spent up to now is 36.8 secs total energy = -571.13397557 Ry Harris-Foulkes estimate = -571.30238586 Ry estimated scf accuracy < 0.75451418 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 1.4 negative rho (up, down): 2.745E-04 0.000E+00 total cpu time spent up to now is 41.2 secs total energy = -571.05893040 Ry Harris-Foulkes estimate = -571.33468170 Ry estimated scf accuracy < 1.88914105 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 1.0 negative rho (up, down): 6.408E-04 0.000E+00 total cpu time spent up to now is 45.3 secs total energy = -571.24324724 Ry Harris-Foulkes estimate = -571.29603542 Ry estimated scf accuracy < 0.71704829 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 1.0 negative rho (up, down): 7.457E-04 0.000E+00 total cpu time spent up to now is 49.5 secs total energy = -571.24477391 Ry Harris-Foulkes estimate = -571.25774874 Ry estimated scf accuracy < 0.14370664 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.0 negative rho (up, down): 7.388E-04 0.000E+00 total cpu time spent up to now is 53.5 secs total energy = -571.25194519 Ry Harris-Foulkes estimate = -571.25283376 Ry estimated scf accuracy < 0.00518256 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 8.9 negative rho (up, down): 7.490E-04 0.000E+00 total cpu time spent up to now is 65.0 secs total energy = -571.25487439 Ry Harris-Foulkes estimate = -571.25561912 Ry estimated scf accuracy < 0.01485524 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 1.0 negative rho (up, down): 7.627E-04 0.000E+00 total cpu time spent up to now is 69.2 secs total energy = -571.25484607 Ry Harris-Foulkes estimate = -571.25505654 Ry estimated scf accuracy < 0.00288801 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 1.0 negative rho (up, down): 7.686E-04 0.000E+00 total cpu time spent up to now is 73.8 secs total energy = -571.25490068 Ry Harris-Foulkes estimate = -571.25495526 Ry estimated scf accuracy < 0.00046369 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 3.0 negative rho (up, down): 7.690E-04 0.000E+00 total cpu time spent up to now is 79.3 secs total energy = -571.25494229 Ry Harris-Foulkes estimate = -571.25494508 Ry estimated scf accuracy < 0.00002699 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 4.0 negative rho (up, down): 7.691E-04 0.000E+00 total cpu time spent up to now is 86.7 secs total energy = -571.25496923 Ry Harris-Foulkes estimate = -571.25496965 Ry estimated scf accuracy < 0.00000960 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.0 negative rho (up, down): 7.689E-04 0.000E+00 total cpu time spent up to now is 90.8 secs total energy = -571.25496701 Ry Harris-Foulkes estimate = -571.25496936 Ry estimated scf accuracy < 0.00001447 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.0 negative rho (up, down): 7.704E-04 0.000E+00 total cpu time spent up to now is 95.0 secs total energy = -571.25496733 Ry Harris-Foulkes estimate = -571.25496778 Ry estimated scf accuracy < 0.00000098 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.0 negative rho (up, down): 7.700E-04 0.000E+00 total cpu time spent up to now is 103.0 secs total energy = -571.25496764 Ry Harris-Foulkes estimate = -571.25496894 Ry estimated scf accuracy < 0.00000361 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.7 negative rho (up, down): 7.701E-04 0.000E+00 total cpu time spent up to now is 109.4 secs total energy = -571.25496799 Ry Harris-Foulkes estimate = -571.25496803 Ry estimated scf accuracy < 0.00000023 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 3.3 negative rho (up, down): 7.701E-04 0.000E+00 total cpu time spent up to now is 114.7 secs total energy = -571.25496802 Ry Harris-Foulkes estimate = -571.25496804 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 2.0 negative rho (up, down): 7.700E-04 0.000E+00 total cpu time spent up to now is 119.4 secs total energy = -571.25496801 Ry Harris-Foulkes estimate = -571.25496803 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 3.7 negative rho (up, down): 7.700E-04 0.000E+00 total cpu time spent up to now is 126.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12515 PWs) bands (ev): -46.1905 -46.1905 -29.8734 -29.8734 -29.8530 -29.8530 -24.0843 -24.0843 -19.3768 -19.3768 -19.3639 -19.3639 -19.3153 -19.3153 -19.3028 -19.3028 -18.2325 -18.2325 -18.0650 -18.0650 -18.0392 -18.0392 -16.8035 -16.8035 -16.7249 -16.7249 -12.3892 -12.3892 -12.3292 -12.3292 -8.3721 -8.3721 -8.1876 -8.1876 -7.7211 -7.7211 -7.5381 -7.5381 -7.3508 -7.3508 -6.5371 -6.5371 -6.4772 -6.4772 -6.4013 -6.4013 -6.3323 -6.3323 -4.4623 -4.4623 -4.3904 -4.3904 -1.1516 -1.1516 -1.1344 -1.1344 -0.9620 -0.9620 -0.9506 -0.9506 -0.2756 -0.2756 -0.1120 -0.1120 0.4981 0.4981 0.5205 0.5205 0.5429 0.5429 0.5683 0.5683 0.8526 0.8526 0.8564 0.8564 1.1074 1.1074 1.1277 1.1277 1.6197 1.6197 1.7591 1.7591 2.4576 2.4576 2.5511 2.5511 6.0092 6.0092 6.0586 6.0586 6.1040 6.1040 6.1610 6.1610 6.5657 6.5657 7.0786 7.0786 7.2820 7.2820 7.3228 7.3228 7.7997 7.7997 7.8568 7.8568 9.4088 9.4088 11.0792 11.0792 11.5717 11.5717 13.3606 13.3608 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.0000 0.0000 k = 0.0000 0.0000 0.2583 ( 12576 PWs) bands (ev): -46.1905 -46.1905 -29.8733 -29.8733 -29.8531 -29.8531 -24.0844 -24.0844 -19.3767 -19.3767 -19.3640 -19.3640 -19.3152 -19.3152 -19.3029 -19.3029 -18.2325 -18.2325 -18.0650 -18.0650 -18.0393 -18.0393 -16.8063 -16.8063 -16.7248 -16.7248 -12.3671 -12.3671 -12.3363 -12.3363 -8.4918 -8.4918 -7.9994 -7.9994 -7.7371 -7.7371 -7.5412 -7.5412 -7.4060 -7.4060 -6.5048 -6.5048 -6.4435 -6.4435 -6.4313 -6.4313 -6.3631 -6.3631 -4.5211 -4.5211 -4.4830 -4.4830 -1.2074 -1.2074 -1.1930 -1.1930 -0.9134 -0.9134 -0.8983 -0.8983 0.0381 0.0381 0.2172 0.2172 0.4994 0.4994 0.5188 0.5188 0.5611 0.5611 0.5835 0.5835 0.9158 0.9158 0.9263 0.9263 1.0528 1.0528 1.0714 1.0714 1.3936 1.3936 1.4770 1.4770 2.4594 2.4594 2.5492 2.5492 5.7979 5.7979 5.8486 5.8486 6.2764 6.2764 6.3320 6.3320 6.6761 6.6761 6.9474 6.9474 7.2013 7.2013 7.2421 7.2421 7.8725 7.8725 7.9302 7.9302 9.5217 9.5217 10.4209 10.4209 12.2302 12.2302 13.2970 13.2971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7750 0.7750 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12604 PWs) bands (ev): -46.1905 -46.1905 -29.8706 -29.8706 -29.8554 -29.8554 -24.0842 -24.0842 -19.3791 -19.3791 -19.3754 -19.3754 -19.3121 -19.3121 -19.3043 -19.3043 -18.2313 -18.2313 -18.0626 -18.0626 -18.0435 -18.0435 -16.7933 -16.7933 -16.7337 -16.7337 -12.3701 -12.3701 -12.3267 -12.3267 -8.2595 -8.2595 -8.1286 -8.1286 -7.7154 -7.7154 -7.5257 -7.5257 -7.4555 -7.4555 -6.5017 -6.5017 -6.4800 -6.4800 -6.4261 -6.4261 -6.3586 -6.3586 -4.5563 -4.5563 -4.4963 -4.4963 -1.1235 -1.1235 -1.0673 -1.0673 -0.9093 -0.9093 -0.8421 -0.8421 -0.2434 -0.2434 0.0193 0.0193 0.4014 0.4014 0.4505 0.4505 0.5151 0.5151 0.5320 0.5320 0.7146 0.7146 0.7269 0.7269 1.0120 1.0120 1.1405 1.1405 1.7445 1.7445 1.8095 1.8095 2.3602 2.3602 2.4472 2.4472 6.0061 6.0061 6.2346 6.2346 6.2583 6.2583 6.4112 6.4112 6.9517 6.9517 7.1125 7.1125 7.1581 7.1581 7.3712 7.3712 7.5194 7.5194 7.6459 7.6459 9.6865 9.6865 11.0845 11.0845 11.4231 11.4231 12.9838 12.9839 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2583 ( 12613 PWs) bands (ev): -46.1905 -46.1905 -29.8706 -29.8706 -29.8554 -29.8554 -24.0843 -24.0843 -19.3790 -19.3790 -19.3754 -19.3754 -19.3121 -19.3121 -19.3044 -19.3044 -18.2313 -18.2313 -18.0626 -18.0626 -18.0435 -18.0435 -16.7958 -16.7958 -16.7340 -16.7340 -12.3535 -12.3535 -12.3280 -12.3280 -8.3356 -8.3356 -8.0135 -8.0135 -7.7325 -7.7325 -7.5389 -7.5389 -7.4673 -7.4673 -6.5148 -6.5148 -6.4789 -6.4789 -6.4157 -6.4157 -6.3520 -6.3520 -4.6190 -4.6190 -4.5803 -4.5803 -1.1552 -1.1552 -1.0499 -1.0499 -0.8901 -0.8901 -0.8250 -0.8250 -0.0030 -0.0030 0.2464 0.2464 0.3511 0.3511 0.4775 0.4775 0.5118 0.5118 0.5542 0.5542 0.8158 0.8158 0.9184 0.9184 0.9723 0.9723 1.1082 1.1082 1.4961 1.4961 1.5380 1.5380 2.3563 2.3563 2.4387 2.4387 5.8835 5.8835 6.0788 6.0788 6.3181 6.3181 6.5305 6.5305 6.8446 6.8446 7.0652 7.0652 7.1848 7.1848 7.3226 7.3226 7.5869 7.5869 7.7275 7.7275 9.7623 9.7623 10.4391 10.4391 12.0977 12.0977 12.9523 12.9523 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12602 PWs) bands (ev): -46.1905 -46.1905 -29.8662 -29.8662 -29.8593 -29.8593 -24.0841 -24.0841 -19.3881 -19.3881 -19.3721 -19.3721 -19.3241 -19.3241 -19.2990 -19.2990 -18.2309 -18.2309 -18.0620 -18.0620 -18.0446 -18.0446 -16.7770 -16.7770 -16.7487 -16.7487 -12.3464 -12.3464 -12.3289 -12.3289 -8.1617 -8.1617 -7.9469 -7.9469 -7.8296 -7.8296 -7.6006 -7.6006 -7.4277 -7.4277 -6.6323 -6.6323 -6.4206 -6.4206 -6.4065 -6.4065 -6.3524 -6.3524 -4.6445 -4.6445 -4.6077 -4.6077 -1.1002 -1.1002 -0.9973 -0.9973 -0.8551 -0.8551 -0.7849 -0.7849 0.0015 0.0015 0.0757 0.0757 0.1929 0.1929 0.4494 0.4494 0.4777 0.4777 0.4969 0.4969 0.5429 0.5429 0.5750 0.5750 0.9821 0.9821 1.1588 1.1588 1.8414 1.8414 1.8583 1.8583 2.2926 2.2926 2.3380 2.3380 6.1063 6.1063 6.4259 6.4259 6.5052 6.5052 6.7171 6.7171 6.7666 6.7666 6.9456 6.9456 6.9514 6.9514 7.3419 7.3419 7.6442 7.6442 7.7476 7.7476 10.1859 10.1859 10.4672 10.4672 11.9455 11.9455 12.5415 12.5415 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1452 0.1452 0.0045 0.0045 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 0.0000 0.0000 k = 0.0000-0.5774 0.2583 ( 12612 PWs) bands (ev): -46.1905 -46.1905 -29.8662 -29.8662 -29.8593 -29.8593 -24.0841 -24.0841 -19.3876 -19.3876 -19.3728 -19.3728 -19.3234 -19.3234 -19.2994 -19.2994 -18.2309 -18.2309 -18.0620 -18.0620 -18.0446 -18.0446 -16.7790 -16.7790 -16.7496 -16.7496 -12.3369 -12.3369 -12.3227 -12.3227 -8.1178 -8.1178 -8.0125 -8.0125 -7.8239 -7.8239 -7.6001 -7.6001 -7.4170 -7.4170 -6.5980 -6.5980 -6.4481 -6.4481 -6.4176 -6.4176 -6.3424 -6.3424 -4.7085 -4.7085 -4.6857 -4.6857 -1.0883 -1.0883 -0.9115 -0.9115 -0.8839 -0.8839 -0.7599 -0.7599 0.1053 0.1053 0.1710 0.1710 0.1952 0.1952 0.3564 0.3564 0.4608 0.4608 0.5364 0.5364 0.8056 0.8056 0.8304 0.8304 1.0295 1.0295 1.1047 1.1047 1.5764 1.5764 1.5838 1.5838 2.2672 2.2672 2.3398 2.3398 6.0563 6.0563 6.3705 6.3705 6.3955 6.3955 6.5886 6.5886 6.7717 6.7717 6.8893 6.8893 7.0966 7.0966 7.4578 7.4578 7.6460 7.6460 7.7087 7.7087 10.0250 10.0250 10.4378 10.4378 12.1548 12.1548 12.5529 12.5529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0031 0.0031 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12594 PWs) bands (ev): -46.1905 -46.1905 -29.8662 -29.8662 -29.8593 -29.8593 -24.0841 -24.0841 -19.3833 -19.3833 -19.3751 -19.3751 -19.3166 -19.3166 -19.3086 -19.3086 -18.2301 -18.2301 -18.0593 -18.0593 -18.0477 -18.0477 -16.7765 -16.7765 -16.7492 -16.7492 -12.3469 -12.3469 -12.3283 -12.3283 -8.1136 -8.1136 -8.0378 -8.0378 -7.7909 -7.7909 -7.5668 -7.5668 -7.4626 -7.4626 -6.6313 -6.6313 -6.4320 -6.4320 -6.3822 -6.3822 -6.3594 -6.3594 -4.6423 -4.6423 -4.6120 -4.6120 -1.1347 -1.1347 -0.9471 -0.9471 -0.8171 -0.8171 -0.8016 -0.8016 -0.0951 -0.0951 0.1753 0.1753 0.2248 0.2248 0.2411 0.2411 0.4444 0.4444 0.4884 0.4884 0.5966 0.5966 0.7662 0.7662 0.9546 0.9546 1.1130 1.1130 1.8490 1.8490 1.8615 1.8615 2.2857 2.2857 2.3317 2.3317 6.1911 6.1911 6.3947 6.3947 6.5551 6.5551 6.6815 6.6815 6.7547 6.7547 6.8098 6.8098 7.1366 7.1366 7.2963 7.2963 7.6435 7.6435 7.6928 7.6928 10.0981 10.0981 10.6185 10.6185 11.8277 11.8277 12.4581 12.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6998 0.6998 0.0106 0.0106 0.0002 0.0002 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 = 0.2500 0.4330 0.2583 ( 12603 PWs) bands (ev): -46.1905 -46.1905 -29.8661 -29.8661 -29.8593 -29.8593 -24.0841 -24.0841 -19.3833 -19.3833 -19.3753 -19.3753 -19.3163 -19.3163 -19.3087 -19.3087 -18.2301 -18.2301 -18.0593 -18.0593 -18.0477 -18.0477 -16.7784 -16.7784 -16.7501 -16.7501 -12.3354 -12.3354 -12.3242 -12.3242 -8.1356 -8.1356 -8.0083 -8.0083 -7.8071 -7.8071 -7.5686 -7.5686 -7.4550 -7.4550 -6.5936 -6.5936 -6.4385 -6.4385 -6.4115 -6.4115 -6.3588 -6.3588 -4.7093 -4.7093 -4.6871 -4.6871 -1.1001 -1.1001 -0.8946 -0.8946 -0.8527 -0.8527 -0.7667 -0.7667 0.0283 0.0283 0.1657 0.1657 0.2280 0.2280 0.3732 0.3732 0.4611 0.4611 0.5198 0.5198 0.7503 0.7503 0.9477 0.9477 1.0284 1.0284 1.0649 1.0649 1.5766 1.5766 1.5886 1.5886 2.2753 2.2753 2.3151 2.3151 6.1239 6.1239 6.2762 6.2762 6.4892 6.4892 6.6717 6.6717 6.7034 6.7034 6.8425 6.8425 7.2255 7.2255 7.3436 7.3436 7.6166 7.6166 7.6850 7.6850 10.0536 10.0536 10.3933 10.3933 12.1567 12.1567 12.6030 12.6030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8264 0.8264 0.3172 0.3172 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 0.0000 0.0000 k = 0.0000 0.2887-0.2583 ( 12613 PWs) bands (ev): -46.1905 -46.1905 -29.8706 -29.8706 -29.8554 -29.8554 -24.0843 -24.0843 -19.3789 -19.3789 -19.3757 -19.3757 -19.3118 -19.3118 -19.3045 -19.3045 -18.2313 -18.2313 -18.0626 -18.0626 -18.0435 -18.0435 -16.7958 -16.7958 -16.7340 -16.7340 -12.3513 -12.3513 -12.3302 -12.3302 -8.3531 -8.3531 -7.9876 -7.9876 -7.7314 -7.7314 -7.5298 -7.5298 -7.4857 -7.4857 -6.4988 -6.4988 -6.4660 -6.4660 -6.4110 -6.4110 -6.3872 -6.3872 -4.6178 -4.6178 -4.5813 -4.5813 -1.1393 -1.1393 -1.0749 -1.0749 -0.9050 -0.9050 -0.7946 -0.7946 -0.0036 -0.0036 0.2178 0.2178 0.4140 0.4140 0.4266 0.4266 0.5390 0.5390 0.5673 0.5673 0.7503 0.7503 0.9161 0.9161 1.0562 1.0562 1.0679 1.0679 1.4915 1.4915 1.5376 1.5376 2.3674 2.3674 2.4282 2.4282 5.8845 5.8845 6.0592 6.0592 6.3297 6.3297 6.5442 6.5442 6.8902 6.8902 7.0688 7.0688 7.1261 7.1261 7.3217 7.3217 7.5872 7.5872 7.7243 7.7243 9.7289 9.7289 10.5131 10.5131 12.0247 12.0247 12.8399 12.8399 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6930 ev ! total energy = -571.25496802 Ry Harris-Foulkes estimate = -571.25496802 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.16585412 Ry hartree contribution = 196.82133048 Ry xc contribution = -120.04532550 Ry ewald contribution = -343.86430147 Ry smearing contrib. (-TS) = -0.00081741 Ry convergence has been achieved in 20 iterations Writing output data file K3NaxSO4x2.save init_run : 2.26s CPU 2.36s WALL ( 1 calls) electrons : 116.91s CPU 118.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.85s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 99.54s CPU 100.43s WALL ( 20 calls) sum_band : 14.89s CPU 15.07s WALL ( 20 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.19s CPU 0.18s WALL ( 21 calls) newd : 2.04s CPU 2.06s WALL ( 21 calls) mix_rho : 0.19s CPU 0.18s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 369 calls) cegterg : 97.31s CPU 98.08s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.31s WALL ( 180 calls) addusdens : 1.18s CPU 1.20s WALL ( 20 calls) Called by *egterg: h_psi : 58.50s CPU 59.21s WALL ( 714 calls) s_psi : 3.97s CPU 3.95s WALL ( 714 calls) g_psi : 0.09s CPU 0.07s WALL ( 525 calls) cdiaghg : 25.99s CPU 26.12s WALL ( 705 calls) cegterg:over : 4.18s CPU 4.19s WALL ( 525 calls) cegterg:upda : 2.53s CPU 2.49s WALL ( 525 calls) cegterg:last : 0.96s CPU 0.95s WALL ( 180 calls) cdiaghg:chol : 1.00s CPU 0.99s WALL ( 705 calls) cdiaghg:inve : 0.72s CPU 0.75s WALL ( 705 calls) cdiaghg:para : 1.73s CPU 1.84s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 50.62s CPU 51.32s WALL ( 714 calls) h_psi:vnl : 7.72s CPU 7.76s WALL ( 714 calls) add_vuspsi : 3.76s CPU 3.76s WALL ( 714 calls) General routines calbec : 5.51s CPU 5.56s WALL ( 894 calls) fft : 0.52s CPU 0.54s WALL ( 635 calls) ffts : 0.07s CPU 0.08s WALL ( 164 calls) fftw : 58.77s CPU 59.61s WALL ( 256460 calls) interpolate : 0.22s CPU 0.22s WALL ( 164 calls) Parallel routines fft_scatter : 43.60s CPU 44.64s WALL ( 257259 calls) PWSCF : 2m 5.11s CPU 2m10.65s WALL This run was terminated on: 5:45:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=