Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:33 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 20 5 2037 891 127 Max 36 21 6 2052 921 136 Sum 2587 1507 421 147295 65063 9575 bravais-lattice index = 14 lattice parameter (alat) = 10.7903 a.u. unit-cell volume = 1495.7844 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.790335 celldm(2)= 1.000000 celldm(3)= 1.374781 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 1.374781 ) 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 0.727389 ) 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 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) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2424628), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2424628), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2424628), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2424628), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2424628), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2424628), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2424628), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 147295 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 65063 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 230, 116) NL pseudopotentials 0.55 Mb ( 115, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2046) G-vector shells 0.01 Mb ( 1008) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 230, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.12 Mb ( 316, 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 95.92460, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 17.3 secs total energy = -529.01512809 Ry Harris-Foulkes estimate = -533.85612110 Ry estimated scf accuracy < 6.06563547 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 27.1 secs total energy = -528.87257964 Ry Harris-Foulkes estimate = -540.50628055 Ry estimated scf accuracy < 34.93844527 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 4.6 total cpu time spent up to now is 36.3 secs total energy = -532.82100747 Ry Harris-Foulkes estimate = -533.31119804 Ry estimated scf accuracy < 1.73967892 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.0 secs total energy = -532.81962968 Ry Harris-Foulkes estimate = -533.03315578 Ry estimated scf accuracy < 1.23344508 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.1 negative rho (up, down): 1.046E-04 0.000E+00 total cpu time spent up to now is 46.5 secs total energy = -532.75615300 Ry Harris-Foulkes estimate = -533.00383561 Ry estimated scf accuracy < 1.44872687 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 negative rho (up, down): 4.550E-04 0.000E+00 total cpu time spent up to now is 50.8 secs total energy = -532.93305586 Ry Harris-Foulkes estimate = -533.02587740 Ry estimated scf accuracy < 1.15162051 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 negative rho (up, down): 5.382E-04 0.000E+00 total cpu time spent up to now is 55.0 secs total energy = -532.93720884 Ry Harris-Foulkes estimate = -532.96169122 Ry estimated scf accuracy < 0.26037545 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.8 negative rho (up, down): 4.967E-04 0.000E+00 total cpu time spent up to now is 59.7 secs total energy = -532.95014576 Ry Harris-Foulkes estimate = -532.95871220 Ry estimated scf accuracy < 0.05788596 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 5.5 negative rho (up, down): 5.012E-04 0.000E+00 total cpu time spent up to now is 66.4 secs total energy = -532.96225818 Ry Harris-Foulkes estimate = -532.96369655 Ry estimated scf accuracy < 0.10092499 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 1.0 negative rho (up, down): 4.998E-04 0.000E+00 total cpu time spent up to now is 70.8 secs total energy = -532.95928863 Ry Harris-Foulkes estimate = -532.96295823 Ry estimated scf accuracy < 0.06560394 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 1.0 negative rho (up, down): 4.998E-04 0.000E+00 total cpu time spent up to now is 75.2 secs total energy = -532.96087700 Ry Harris-Foulkes estimate = -532.96102691 Ry estimated scf accuracy < 0.00124832 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.3 negative rho (up, down): 5.078E-04 0.000E+00 total cpu time spent up to now is 86.6 secs total energy = -532.96130157 Ry Harris-Foulkes estimate = -532.96145814 Ry estimated scf accuracy < 0.00076598 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-07, avg # of iterations = 1.0 negative rho (up, down): 5.159E-04 0.000E+00 total cpu time spent up to now is 90.7 secs total energy = -532.96127466 Ry Harris-Foulkes estimate = -532.96133465 Ry estimated scf accuracy < 0.00010081 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 4.0 negative rho (up, down): 5.122E-04 0.000E+00 total cpu time spent up to now is 99.0 secs total energy = -532.96132886 Ry Harris-Foulkes estimate = -532.96138985 Ry estimated scf accuracy < 0.00031302 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 negative rho (up, down): 5.113E-04 0.000E+00 total cpu time spent up to now is 103.2 secs total energy = -532.96132693 Ry Harris-Foulkes estimate = -532.96134074 Ry estimated scf accuracy < 0.00004346 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.4 negative rho (up, down): 5.114E-04 0.000E+00 total cpu time spent up to now is 109.6 secs total energy = -532.96134607 Ry Harris-Foulkes estimate = -532.96134687 Ry estimated scf accuracy < 0.00000731 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-09, avg # of iterations = 3.0 negative rho (up, down): 5.116E-04 0.000E+00 total cpu time spent up to now is 115.1 secs total energy = -532.96134598 Ry Harris-Foulkes estimate = -532.96134684 Ry estimated scf accuracy < 0.00000515 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 1.0 negative rho (up, down): 5.123E-04 0.000E+00 total cpu time spent up to now is 119.3 secs total energy = -532.96134506 Ry Harris-Foulkes estimate = -532.96134609 Ry estimated scf accuracy < 0.00000278 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.1 negative rho (up, down): 5.123E-04 0.000E+00 total cpu time spent up to now is 125.1 secs total energy = -532.96134551 Ry Harris-Foulkes estimate = -532.96134551 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 4.0 negative rho (up, down): 5.124E-04 0.000E+00 total cpu time spent up to now is 133.0 secs total energy = -532.96134554 Ry Harris-Foulkes estimate = -532.96134555 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 3.8 negative rho (up, down): 5.123E-04 0.000E+00 total cpu time spent up to now is 139.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8115 PWs) bands (ev): -29.6376 -29.6376 -29.6214 -29.6214 -24.5048 -24.5048 -24.1655 -24.1655 -19.0594 -19.0594 -19.0590 -19.0590 -19.0010 -19.0010 -19.0003 -19.0003 -15.7859 -15.7859 -15.7044 -15.7044 -12.8852 -12.8852 -12.8168 -12.8168 -8.9327 -8.9327 -8.4559 -8.4559 -8.2160 -8.2160 -8.0672 -8.0672 -8.0253 -8.0253 -7.8990 -7.8990 -7.8360 -7.8360 -6.9292 -6.9292 -6.8966 -6.8966 -6.8319 -6.8319 -6.5101 -6.5101 -6.4205 -6.4205 -5.2893 -5.2893 -5.2290 -5.2290 -1.0531 -1.0531 -1.0393 -1.0393 -0.9285 -0.9285 -0.9166 -0.9166 -0.2594 -0.2594 -0.1844 -0.1844 0.6398 0.6398 0.6459 0.6459 0.7949 0.7949 0.8210 0.8210 0.8394 0.8394 0.8612 0.8612 1.0984 1.0984 1.2267 1.2267 1.2438 1.2438 1.2563 1.2563 2.2508 2.2508 2.3142 2.3142 5.2844 5.2844 5.3287 5.3287 5.3385 5.3385 5.3780 5.3780 6.1492 6.1492 6.4997 6.4997 6.5417 6.5417 6.7152 6.7152 6.8222 6.8222 6.8737 6.8737 8.6199 8.6199 10.3289 10.3289 10.4022 10.4022 11.4666 11.4666 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 0.0000 0.2425 ( 8162 PWs) bands (ev): -29.6377 -29.6377 -29.6214 -29.6214 -24.5047 -24.5047 -24.1657 -24.1657 -19.0594 -19.0594 -19.0591 -19.0591 -19.0009 -19.0009 -19.0004 -19.0004 -15.7884 -15.7884 -15.7037 -15.7037 -12.8692 -12.8692 -12.8257 -12.8257 -8.8918 -8.8918 -8.5563 -8.5563 -8.1665 -8.1665 -8.0906 -8.0906 -7.9952 -7.9952 -7.8776 -7.8776 -7.8673 -7.8673 -6.9376 -6.9376 -6.8669 -6.8669 -6.7992 -6.7992 -6.5305 -6.5305 -6.4422 -6.4422 -5.3063 -5.3063 -5.2643 -5.2643 -1.0628 -1.0628 -1.0494 -1.0494 -0.9204 -0.9204 -0.9079 -0.9079 -0.0733 -0.0733 0.0109 0.0109 0.5862 0.5862 0.5927 0.5927 0.7937 0.7937 0.8186 0.8186 0.9397 0.9397 0.9782 0.9782 1.0003 1.0003 1.0502 1.0502 1.1582 1.1582 1.1834 1.1834 2.2516 2.2516 2.3133 2.3133 5.1307 5.1307 5.1816 5.1816 5.4659 5.4659 5.5183 5.5183 6.2288 6.2288 6.4341 6.4341 6.4758 6.4758 6.6088 6.6088 6.8863 6.8863 6.9407 6.9407 8.7384 8.7384 9.5040 9.5040 11.4335 11.4335 11.4588 11.4588 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 0.2309-0.0000 ( 8130 PWs) bands (ev): -29.6358 -29.6358 -29.6224 -29.6224 -24.5047 -24.5047 -24.1686 -24.1686 -19.0635 -19.0635 -19.0577 -19.0577 -19.0030 -19.0030 -18.9974 -18.9974 -15.7788 -15.7788 -15.7101 -15.7101 -12.8671 -12.8671 -12.8166 -12.8166 -8.8618 -8.8618 -8.6658 -8.6658 -8.1674 -8.1674 -8.0430 -8.0430 -7.9039 -7.9039 -7.8706 -7.8706 -7.7156 -7.7156 -7.3086 -7.3086 -6.8445 -6.8445 -6.5948 -6.5948 -6.5510 -6.5510 -6.4706 -6.4706 -5.3451 -5.3451 -5.2898 -5.2898 -1.0331 -1.0331 -1.0141 -1.0141 -0.9032 -0.9032 -0.8694 -0.8694 -0.2221 -0.2221 -0.0844 -0.0844 0.6563 0.6563 0.6677 0.6677 0.6941 0.6941 0.7659 0.7659 0.7854 0.7854 0.8479 0.8479 1.0919 1.0919 1.1947 1.1947 1.2352 1.2352 1.3130 1.3130 2.1785 2.1785 2.2552 2.2552 5.3233 5.3233 5.3905 5.3905 5.4754 5.4754 5.4925 5.4925 6.2997 6.2997 6.4062 6.4062 6.4344 6.4344 6.6593 6.6593 6.7414 6.7414 6.8062 6.8062 8.7861 8.7861 10.0264 10.0264 10.6862 10.6862 11.6914 11.6914 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 0.2309 0.2425 ( 8132 PWs) bands (ev): -29.6358 -29.6358 -29.6225 -29.6225 -24.5046 -24.5046 -24.1688 -24.1688 -19.0634 -19.0634 -19.0578 -19.0578 -19.0030 -19.0030 -18.9974 -18.9974 -15.7810 -15.7810 -15.7097 -15.7097 -12.8537 -12.8537 -12.8230 -12.8230 -8.8147 -8.8147 -8.6961 -8.6961 -8.1858 -8.1858 -8.0539 -8.0539 -7.9634 -7.9634 -7.8892 -7.8892 -7.6466 -7.6466 -7.2826 -7.2826 -6.8185 -6.8185 -6.6015 -6.6015 -6.5603 -6.5603 -6.4861 -6.4861 -5.3635 -5.3635 -5.3219 -5.3219 -1.0448 -1.0448 -0.9857 -0.9857 -0.8926 -0.8926 -0.8769 -0.8769 -0.0472 -0.0472 0.0791 0.0791 0.5942 0.5942 0.6239 0.6239 0.7101 0.7101 0.7780 0.7780 0.7857 0.7857 1.0235 1.0235 1.0461 1.0461 1.0906 1.0906 1.0992 1.0992 1.2011 1.2011 2.1786 2.1786 2.2510 2.2510 5.1789 5.1789 5.3124 5.3124 5.5149 5.5149 5.6390 5.6390 6.2190 6.2190 6.3580 6.3580 6.4830 6.4830 6.6780 6.6780 6.7602 6.7602 6.8150 6.8150 8.8970 8.8970 9.4940 9.4940 11.3023 11.3023 11.7034 11.7034 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 0.4619-0.0000 ( 8144 PWs) bands (ev): -29.6319 -29.6319 -29.6251 -29.6251 -24.5046 -24.5046 -24.1737 -24.1737 -19.0693 -19.0693 -19.0532 -19.0532 -19.0090 -19.0090 -18.9931 -18.9931 -15.7623 -15.7623 -15.7242 -15.7242 -12.8353 -12.8353 -12.8192 -12.8192 -8.9164 -8.9164 -8.5041 -8.5041 -8.1603 -8.1603 -8.0567 -8.0567 -7.9519 -7.9519 -7.8599 -7.8599 -7.8168 -7.8168 -7.1689 -7.1689 -6.8243 -6.8243 -6.7738 -6.7738 -6.5371 -6.5371 -6.3799 -6.3799 -5.4288 -5.4288 -5.3916 -5.3916 -1.0031 -1.0031 -0.9719 -0.9719 -0.8718 -0.8718 -0.8104 -0.8104 -0.0755 -0.0755 0.0416 0.0416 0.4826 0.4826 0.5746 0.5746 0.6760 0.6760 0.7264 0.7264 0.7433 0.7433 0.8579 0.8579 1.0877 1.0877 1.1045 1.1045 1.3141 1.3141 1.3856 1.3856 2.0996 2.0996 2.1504 2.1504 5.3700 5.3700 5.5930 5.5930 5.7264 5.7264 5.8145 5.8145 5.9785 5.9785 6.1686 6.1686 6.2190 6.2190 6.4839 6.4839 6.8352 6.8352 7.0299 7.0299 9.1275 9.1275 9.5480 9.5480 11.2091 11.2091 11.5623 11.5623 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 0.9982 0.9982 0.0032 0.0032 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 0.4619 0.2425 ( 8145 PWs) bands (ev): -29.6319 -29.6319 -29.6251 -29.6251 -24.5044 -24.5044 -24.1739 -24.1739 -19.0690 -19.0690 -19.0534 -19.0534 -19.0088 -19.0088 -18.9933 -18.9933 -15.7640 -15.7640 -15.7245 -15.7245 -12.8270 -12.8270 -12.8206 -12.8206 -8.8968 -8.8968 -8.4872 -8.4872 -8.1804 -8.1804 -8.0523 -8.0523 -7.9687 -7.9687 -7.9284 -7.9284 -7.7990 -7.7990 -7.1397 -7.1397 -6.7937 -6.7937 -6.7426 -6.7426 -6.5544 -6.5544 -6.4085 -6.4085 -5.4497 -5.4497 -5.4203 -5.4203 -1.0038 -1.0038 -0.8857 -0.8857 -0.8753 -0.8753 -0.8305 -0.8305 0.0582 0.0582 0.2430 0.2430 0.3856 0.3856 0.5081 0.5081 0.6414 0.6414 0.7472 0.7472 0.8864 0.8864 0.9027 0.9027 1.0226 1.0226 1.1029 1.1029 1.1968 1.1968 1.2307 1.2307 2.0670 2.0670 2.1704 2.1704 5.3026 5.3026 5.6062 5.6062 5.6335 5.6335 5.8494 5.8494 5.9182 5.9182 6.1319 6.1319 6.2891 6.2891 6.5718 6.5718 6.8222 6.8222 6.9909 6.9909 9.1677 9.1677 9.3721 9.3721 11.4524 11.4524 11.8107 11.8107 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 0.9773 0.9773 0.2152 0.2152 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 = 0.2000 0.3464-0.0000 ( 8124 PWs) bands (ev): -29.6329 -29.6329 -29.6243 -29.6243 -24.5046 -24.5046 -24.1727 -24.1727 -19.0662 -19.0662 -19.0561 -19.0561 -19.0057 -19.0057 -18.9959 -18.9959 -15.7662 -15.7662 -15.7208 -15.7208 -12.8428 -12.8428 -12.8173 -12.8173 -8.7959 -8.7959 -8.7110 -8.7110 -8.2020 -8.2020 -8.0482 -8.0482 -7.8920 -7.8920 -7.8548 -7.8548 -7.5809 -7.5809 -7.4253 -7.4253 -6.8328 -6.8328 -6.6836 -6.6836 -6.5229 -6.5229 -6.4095 -6.4095 -5.4118 -5.4118 -5.3739 -5.3739 -1.0224 -1.0224 -0.9624 -0.9624 -0.8500 -0.8500 -0.8367 -0.8367 -0.1409 -0.1409 0.0407 0.0407 0.4888 0.4888 0.5711 0.5711 0.6506 0.6506 0.7486 0.7486 0.8032 0.8032 0.9273 0.9273 0.9717 0.9717 1.1723 1.1723 1.3083 1.3083 1.3644 1.3644 2.1062 2.1062 2.1718 2.1718 5.3898 5.3898 5.5514 5.5514 5.6583 5.6583 5.7067 5.7067 6.0924 6.0924 6.1675 6.1675 6.3617 6.3617 6.5202 6.5202 6.8243 6.8243 6.9061 6.9061 9.0285 9.0285 9.6920 9.6920 11.1497 11.1497 11.4809 11.4809 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 = 0.2000 0.3464 0.2425 ( 8130 PWs) bands (ev): -29.6329 -29.6329 -29.6244 -29.6244 -24.5045 -24.5045 -24.1729 -24.1729 -19.0661 -19.0661 -19.0563 -19.0563 -19.0055 -19.0055 -18.9960 -18.9960 -15.7680 -15.7680 -15.7209 -15.7209 -12.8340 -12.8340 -12.8192 -12.8192 -8.7965 -8.7965 -8.6673 -8.6673 -8.2115 -8.2115 -8.0697 -8.0697 -7.9589 -7.9589 -7.8867 -7.8867 -7.5502 -7.5502 -7.3770 -7.3770 -6.7925 -6.7925 -6.6763 -6.6763 -6.5396 -6.5396 -6.4349 -6.4349 -5.4323 -5.4323 -5.4026 -5.4026 -1.0034 -1.0034 -0.9205 -0.9205 -0.8788 -0.8788 -0.8150 -0.8150 0.0160 0.0160 0.1607 0.1607 0.5109 0.5109 0.5275 0.5275 0.6274 0.6274 0.7614 0.7614 0.8491 0.8491 0.9065 0.9065 1.0441 1.0441 1.0973 1.0973 1.1796 1.1796 1.2383 1.2383 2.1079 2.1079 2.1599 2.1599 5.3041 5.3041 5.4839 5.4839 5.6452 5.6452 5.8301 5.8301 5.9834 5.9834 6.1352 6.1352 6.4398 6.4398 6.5718 6.5718 6.8008 6.8008 6.8840 6.8840 9.1014 9.1014 9.4363 9.4363 11.4471 11.4471 11.6539 11.6539 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 0.9944 0.9944 0.0023 0.0023 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 = 0.2000 0.5774-0.0000 ( 8156 PWs) bands (ev): -29.6299 -29.6299 -29.6268 -29.6268 -24.5046 -24.5046 -24.1752 -24.1752 -19.0663 -19.0663 -19.0554 -19.0554 -19.0073 -19.0073 -18.9966 -18.9966 -15.7520 -15.7520 -15.7338 -15.7338 -12.8243 -12.8243 -12.8214 -12.8214 -8.8289 -8.8289 -8.4972 -8.4972 -8.3950 -8.3950 -8.0699 -8.0699 -7.8689 -7.8689 -7.8618 -7.8618 -7.6641 -7.6641 -7.2352 -7.2352 -6.9323 -6.9323 -6.6756 -6.6756 -6.5666 -6.5666 -6.3331 -6.3331 -5.4490 -5.4490 -5.4305 -5.4305 -1.0169 -1.0169 -0.9165 -0.9165 -0.8455 -0.8455 -0.7993 -0.7993 -0.0095 -0.0095 0.0304 0.0304 0.3929 0.3929 0.5150 0.5150 0.5644 0.5644 0.7179 0.7179 0.8411 0.8411 0.9176 0.9176 0.9945 0.9945 1.2104 1.2104 1.3374 1.3374 1.3698 1.3698 2.0839 2.0839 2.1047 2.1047 5.5262 5.5262 5.6927 5.6927 5.8270 5.8270 5.8798 5.8798 5.9118 5.9118 5.9771 5.9771 6.1678 6.1678 6.2988 6.2988 6.9442 6.9442 7.0712 7.0712 9.2941 9.2941 9.3959 9.3959 10.9952 10.9952 11.7680 11.7680 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 0.9956 0.9956 0.8221 0.8221 0.3049 0.3049 0.0036 0.0036 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 = 0.2000 0.5774 0.2425 ( 8143 PWs) bands (ev): -29.6299 -29.6299 -29.6268 -29.6268 -24.5044 -24.5044 -24.1754 -24.1754 -19.0662 -19.0662 -19.0556 -19.0556 -19.0071 -19.0071 -18.9967 -18.9967 -15.7533 -15.7533 -15.7345 -15.7345 -12.8203 -12.8203 -12.8184 -12.8184 -8.8179 -8.8179 -8.5004 -8.5004 -8.3111 -8.3111 -8.1331 -8.1331 -7.9558 -7.9558 -7.8842 -7.8842 -7.6343 -7.6343 -7.2244 -7.2244 -6.8482 -6.8482 -6.6724 -6.6724 -6.5810 -6.5810 -6.3677 -6.3677 -5.4719 -5.4719 -5.4577 -5.4577 -0.9802 -0.9802 -0.8677 -0.8677 -0.8439 -0.8439 -0.8141 -0.8141 0.1283 0.1283 0.1993 0.1993 0.3691 0.3691 0.4382 0.4382 0.5328 0.5328 0.7395 0.7395 0.9022 0.9022 0.9658 0.9658 1.0510 1.0510 1.1620 1.1620 1.1782 1.1782 1.2147 1.2147 2.0619 2.0619 2.1117 2.1117 5.4854 5.4854 5.6313 5.6313 5.6903 5.6903 5.8802 5.8802 5.9285 5.9285 6.0203 6.0203 6.2156 6.2156 6.3690 6.3690 6.9261 6.9261 7.0215 7.0215 9.2698 9.2698 9.3267 9.3267 11.2742 11.2742 11.9138 11.9138 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 0.8178 0.8178 0.1139 0.1139 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 = 0.0000 0.2309-0.2425 ( 8132 PWs) bands (ev): -29.6359 -29.6359 -29.6224 -29.6224 -24.5046 -24.5046 -24.1688 -24.1688 -19.0634 -19.0634 -19.0578 -19.0578 -19.0030 -19.0030 -18.9974 -18.9974 -15.7810 -15.7810 -15.7097 -15.7097 -12.8542 -12.8542 -12.8225 -12.8225 -8.8326 -8.8326 -8.6699 -8.6699 -8.1951 -8.1951 -8.0577 -8.0577 -7.9685 -7.9685 -7.8850 -7.8850 -7.6372 -7.6372 -7.2874 -7.2874 -6.8126 -6.8126 -6.6047 -6.6047 -6.5592 -6.5592 -6.4898 -6.4898 -5.3626 -5.3626 -5.3218 -5.3218 -1.0260 -1.0260 -1.0095 -1.0095 -0.9150 -0.9150 -0.8464 -0.8464 -0.0530 -0.0530 0.0654 0.0654 0.6309 0.6309 0.6455 0.6455 0.6883 0.6883 0.7896 0.7896 0.8353 0.8353 0.9004 0.9004 0.9923 0.9923 1.1179 1.1179 1.1747 1.1747 1.1943 1.1943 2.1903 2.1903 2.2399 2.2399 5.1825 5.1825 5.3040 5.3040 5.5140 5.5140 5.6451 5.6451 6.2419 6.2419 6.3596 6.3596 6.4392 6.4392 6.6893 6.6893 6.7629 6.7629 6.8147 6.8147 8.8980 8.8980 9.5015 9.5015 11.3184 11.3184 11.6773 11.6773 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 0.4619-0.2425 ( 8145 PWs) bands (ev): -29.6320 -29.6320 -29.6251 -29.6251 -24.5044 -24.5044 -24.1739 -24.1739 -19.0691 -19.0691 -19.0534 -19.0534 -19.0088 -19.0088 -18.9933 -18.9933 -15.7639 -15.7639 -15.7245 -15.7245 -12.8297 -12.8297 -12.8179 -12.8179 -8.9065 -8.9065 -8.4406 -8.4406 -8.2315 -8.2315 -8.0635 -8.0635 -7.9759 -7.9759 -7.9011 -7.9011 -7.7910 -7.7910 -7.1429 -7.1429 -6.7914 -6.7914 -6.7382 -6.7382 -6.5589 -6.5589 -6.4118 -6.4118 -5.4480 -5.4480 -5.4202 -5.4202 -0.9891 -0.9891 -0.9194 -0.9194 -0.8922 -0.8922 -0.7893 -0.7893 0.0774 0.0774 0.1282 0.1282 0.4848 0.4848 0.5705 0.5705 0.6970 0.6970 0.7482 0.7482 0.7771 0.7771 0.8046 0.8046 1.0787 1.0787 1.1447 1.1447 1.1701 1.1701 1.2392 1.2392 2.0856 2.0856 2.1529 2.1529 5.3082 5.3082 5.5940 5.5940 5.6144 5.6144 5.8881 5.8881 5.9293 5.9293 6.1391 6.1391 6.2565 6.2565 6.5658 6.5658 6.8304 6.8304 6.9785 6.9785 9.1663 9.1663 9.3927 9.3927 11.4836 11.4836 11.6598 11.6598 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 0.7149 0.7149 0.1081 0.1081 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 5.9006 ev ! total energy = -532.96134555 Ry Harris-Foulkes estimate = -532.96134555 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -259.92189022 Ry hartree contribution = 174.13450988 Ry xc contribution = -116.00172704 Ry ewald contribution = -331.17151777 Ry smearing contrib. (-TS) = -0.00072040 Ry convergence has been achieved in 21 iterations Writing output data file K2SO4.save init_run : 2.66s CPU 2.80s WALL ( 1 calls) electrons : 130.12s CPU 132.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.06s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 111.35s CPU 112.45s WALL ( 21 calls) sum_band : 16.12s CPU 16.32s WALL ( 21 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.18s CPU 0.18s WALL ( 22 calls) newd : 2.23s CPU 2.26s WALL ( 22 calls) mix_rho : 0.16s CPU 0.16s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 516 calls) cegterg : 109.06s CPU 110.08s WALL ( 252 calls) Called by sum_band: sum_band:bec : 2.08s CPU 2.10s WALL ( 252 calls) addusdens : 1.26s CPU 1.26s WALL ( 21 calls) Called by *egterg: h_psi : 60.69s CPU 61.55s WALL ( 1018 calls) s_psi : 4.36s CPU 4.42s WALL ( 1018 calls) g_psi : 0.05s CPU 0.06s WALL ( 754 calls) cdiaghg : 35.43s CPU 35.45s WALL ( 1006 calls) cegterg:over : 4.33s CPU 4.41s WALL ( 754 calls) cegterg:upda : 2.19s CPU 2.26s WALL ( 754 calls) cegterg:last : 0.93s CPU 0.94s WALL ( 252 calls) cdiaghg:chol : 1.43s CPU 1.37s WALL ( 1006 calls) cdiaghg:inve : 0.98s CPU 1.03s WALL ( 1006 calls) cdiaghg:para : 2.40s CPU 2.48s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 50.66s CPU 51.52s WALL ( 1018 calls) h_psi:vnl : 9.91s CPU 9.92s WALL ( 1018 calls) add_vuspsi : 4.93s CPU 4.90s WALL ( 1018 calls) General routines calbec : 6.94s CPU 6.99s WALL ( 1270 calls) fft : 0.54s CPU 0.54s WALL ( 666 calls) ffts : 0.06s CPU 0.07s WALL ( 172 calls) fftw : 58.33s CPU 59.34s WALL ( 355904 calls) interpolate : 0.21s CPU 0.21s WALL ( 172 calls) Parallel routines fft_scatter : 45.32s CPU 46.29s WALL ( 356742 calls) PWSCF : 2m18.36s CPU 2m23.91s WALL This run was terminated on: 5:42:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=