Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:59:55 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 41 33 9 2627 1855 263 Max 43 34 10 2633 1881 269 Sum 2989 2383 649 189323 134527 19149 bravais-lattice index = 14 lattice parameter (alat) = 10.3625 a.u. unit-cell volume = 1391.0668 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 10.362501 celldm(2)= 1.000000 celldm(3)= 1.443523 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 1.443523 ) 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 0.692750 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) K 9.00 39.09830 K( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cs 9.00 132.90550 Cs( 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 0.2309166), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2309166), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2309166), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2309166), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2309166), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2309166), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2309166), 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: 189323 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 134527 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 474, 116) NL pseudopotentials 1.24 Mb ( 237, 344) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2628) G-vector shells 0.01 Mb ( 1204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 474, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.22 Mb ( 344, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.92126, renormalised to 96.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 153.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 19.0 secs total energy = -542.09642409 Ry Harris-Foulkes estimate = -544.67456414 Ry estimated scf accuracy < 3.44036918 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 5.2 total cpu time spent up to now is 30.5 secs total energy = -542.44270461 Ry Harris-Foulkes estimate = -544.82805552 Ry estimated scf accuracy < 5.20552718 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 4.0 total cpu time spent up to now is 38.0 secs total energy = -543.25862883 Ry Harris-Foulkes estimate = -543.46080403 Ry estimated scf accuracy < 0.58814870 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-04, avg # of iterations = 4.1 total cpu time spent up to now is 48.1 secs total energy = -543.66468738 Ry Harris-Foulkes estimate = -543.72010448 Ry estimated scf accuracy < 0.12677556 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.6 total cpu time spent up to now is 55.7 secs total energy = -543.67111540 Ry Harris-Foulkes estimate = -543.67741078 Ry estimated scf accuracy < 0.01364004 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 5.0 total cpu time spent up to now is 68.5 secs total energy = -543.68693891 Ry Harris-Foulkes estimate = -543.69076553 Ry estimated scf accuracy < 0.01371575 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 1.1 total cpu time spent up to now is 74.7 secs total energy = -543.68455485 Ry Harris-Foulkes estimate = -543.68728795 Ry estimated scf accuracy < 0.00718575 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-06, avg # of iterations = 3.2 total cpu time spent up to now is 84.0 secs total energy = -543.68690778 Ry Harris-Foulkes estimate = -543.68709139 Ry estimated scf accuracy < 0.00058528 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 2.7 total cpu time spent up to now is 90.7 secs total energy = -543.68679306 Ry Harris-Foulkes estimate = -543.68692931 Ry estimated scf accuracy < 0.00022507 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 4.0 total cpu time spent up to now is 100.9 secs total energy = -543.68690233 Ry Harris-Foulkes estimate = -543.68700247 Ry estimated scf accuracy < 0.00029973 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 107.1 secs total energy = -543.68683804 Ry Harris-Foulkes estimate = -543.68691128 Ry estimated scf accuracy < 0.00013073 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.4 total cpu time spent up to now is 116.6 secs total energy = -543.68692441 Ry Harris-Foulkes estimate = -543.68693661 Ry estimated scf accuracy < 0.00007048 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 122.8 secs total energy = -543.68691531 Ry Harris-Foulkes estimate = -543.68692504 Ry estimated scf accuracy < 0.00004799 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 2.1 total cpu time spent up to now is 129.7 secs total energy = -543.68691789 Ry Harris-Foulkes estimate = -543.68691909 Ry estimated scf accuracy < 0.00001228 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.2 total cpu time spent up to now is 135.9 secs total energy = -543.68691490 Ry Harris-Foulkes estimate = -543.68691825 Ry estimated scf accuracy < 0.00000947 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 3.9 total cpu time spent up to now is 144.8 secs total energy = -543.68691703 Ry Harris-Foulkes estimate = -543.68691712 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 4.2 total cpu time spent up to now is 156.4 secs total energy = -543.68691714 Ry Harris-Foulkes estimate = -543.68691720 Ry estimated scf accuracy < 0.00000023 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 162.5 secs total energy = -543.68691708 Ry Harris-Foulkes estimate = -543.68691714 Ry estimated scf accuracy < 0.00000012 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 171.6 secs total energy = -543.68691713 Ry Harris-Foulkes estimate = -543.68691713 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 177.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16825 PWs) bands (ev): -42.3358 -42.3358 -22.3276 -22.3276 -22.3238 -22.3238 -21.3535 -21.3535 -20.8721 -20.8721 -20.8291 -20.8291 -14.6052 -14.6052 -14.4238 -14.4238 -12.4457 -12.4457 -12.0641 -12.0641 -12.0586 -12.0586 -11.9407 -11.9407 -11.9278 -11.9278 -11.6316 -11.6316 -11.5148 -11.5148 -6.0930 -6.0930 -6.0926 -6.0926 -5.8735 -5.8735 -5.8620 -5.8620 -5.7766 -5.7766 -5.7385 -5.7385 -2.2642 -2.2642 -1.7988 -1.7988 -1.1399 -1.1399 0.0521 0.0521 0.0539 0.0539 0.2193 0.2193 0.2287 0.2287 0.6429 0.6429 0.6888 0.6888 0.8823 0.8823 1.5286 1.5286 2.4152 2.4152 2.4186 2.4186 3.0048 3.0048 3.4641 3.4641 3.4821 3.4821 3.4826 3.4826 3.5190 3.5190 3.9318 3.9318 3.9944 3.9944 4.0933 4.0933 5.0553 5.0553 5.2970 5.2970 5.3103 5.3103 5.3103 5.3103 5.3354 5.3354 5.3495 5.3495 9.9021 9.9021 10.2130 10.2130 10.2209 10.2209 11.1378 11.1378 12.3040 12.3040 12.3045 12.3045 12.7501 12.7501 12.7528 12.7528 13.2601 13.2601 13.8048 13.8220 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 0.2309 ( 16818 PWs) bands (ev): -42.3358 -42.3358 -22.3273 -22.3273 -22.3242 -22.3242 -21.3535 -21.3535 -20.8721 -20.8721 -20.8291 -20.8291 -14.5920 -14.5920 -14.4421 -14.4421 -12.4357 -12.4357 -12.0646 -12.0646 -12.0590 -12.0590 -11.9401 -11.9401 -11.9273 -11.9273 -11.6100 -11.6100 -11.5375 -11.5375 -6.0969 -6.0969 -6.0921 -6.0921 -5.8712 -5.8712 -5.8648 -5.8648 -5.7857 -5.7857 -5.7477 -5.7477 -2.3141 -2.3141 -1.6561 -1.6561 -1.2138 -1.2138 -0.0435 -0.0435 0.0236 0.0236 0.2422 0.2422 0.2878 0.2878 0.6173 0.6173 0.6463 0.6463 1.0887 1.0887 1.4922 1.4922 2.4884 2.4884 2.5067 2.5067 3.0904 3.0904 3.2381 3.2381 3.2443 3.2443 3.7113 3.7113 3.7419 3.7419 3.8493 3.8493 3.9257 3.9257 3.9737 3.9737 5.0181 5.0181 5.0336 5.0336 5.0574 5.0574 5.3476 5.3476 5.5354 5.5354 5.5552 5.5552 9.9705 9.9705 10.2168 10.2168 10.2240 10.2240 11.6470 11.6470 12.4087 12.4087 12.4090 12.4090 12.6547 12.6547 12.6760 12.6760 12.6834 12.6834 13.0425 13.0425 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 ( 16801 PWs) bands (ev): -42.3358 -42.3358 -22.3264 -22.3264 -22.3231 -22.3231 -21.3538 -21.3538 -20.8719 -20.8719 -20.8301 -20.8301 -14.5653 -14.5653 -14.4479 -14.4479 -12.4531 -12.4531 -12.0607 -12.0607 -12.0444 -12.0444 -12.0193 -12.0193 -11.9430 -11.9430 -11.6021 -11.6021 -11.5303 -11.5303 -6.0790 -6.0790 -6.0668 -6.0668 -5.8486 -5.8486 -5.8349 -5.8349 -5.7730 -5.7730 -5.7420 -5.7420 -2.0755 -2.0755 -1.7827 -1.7827 -1.1857 -1.1857 -0.0178 -0.0178 0.0632 0.0632 0.2428 0.2428 0.3310 0.3310 0.4868 0.4868 0.7244 0.7244 1.0143 1.0143 1.4267 1.4267 2.5211 2.5211 2.5526 2.5526 2.9449 2.9449 3.4489 3.4489 3.4771 3.4771 3.5193 3.5193 3.5708 3.5708 3.6833 3.6833 3.9177 3.9177 4.0324 4.0324 4.8020 4.8020 5.0837 5.0837 5.0961 5.0961 5.2582 5.2582 5.3241 5.3241 5.4423 5.4423 10.0944 10.0944 10.2597 10.2597 10.3970 10.3970 11.6493 11.6493 12.1301 12.1301 12.3359 12.3359 12.5998 12.5998 12.7879 12.7879 13.2238 13.2238 13.5815 13.5815 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 0.2309 ( 16807 PWs) bands (ev): -42.3358 -42.3358 -22.3260 -22.3260 -22.3235 -22.3235 -21.3538 -21.3538 -20.8719 -20.8719 -20.8301 -20.8301 -14.5558 -14.5558 -14.4603 -14.4603 -12.4589 -12.4589 -12.0615 -12.0615 -12.0407 -12.0407 -12.0028 -12.0028 -11.9421 -11.9421 -11.5931 -11.5931 -11.5469 -11.5469 -6.0814 -6.0814 -6.0687 -6.0687 -5.8483 -5.8483 -5.8365 -5.8365 -5.7793 -5.7793 -5.7512 -5.7512 -2.1070 -2.1070 -1.7148 -1.7148 -1.2198 -1.2198 -0.0581 -0.0581 0.0402 0.0402 0.2858 0.2858 0.3384 0.3384 0.5016 0.5016 0.6918 0.6918 1.1568 1.1568 1.4370 1.4370 2.5224 2.5224 2.6408 2.6408 2.9961 2.9961 3.2891 3.2891 3.3428 3.3428 3.4949 3.4949 3.6150 3.6150 3.7139 3.7139 3.9457 3.9457 4.0159 4.0159 4.7538 4.7538 4.9105 4.9105 5.0415 5.0415 5.2744 5.2744 5.4633 5.4633 5.4916 5.4916 10.1276 10.1276 10.2696 10.2696 10.4034 10.4034 11.8114 11.8114 12.2685 12.2685 12.3727 12.3727 12.7694 12.7694 12.8032 12.8032 12.9843 12.9843 13.2330 13.2330 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 ( 16860 PWs) bands (ev): -42.3358 -42.3358 -22.3243 -22.3243 -22.3221 -22.3221 -21.3542 -21.3542 -20.8717 -20.8717 -20.8317 -20.8317 -14.5164 -14.5164 -14.4635 -14.4635 -12.5162 -12.5162 -12.1107 -12.1107 -12.0581 -12.0581 -11.9748 -11.9748 -11.9583 -11.9583 -11.5907 -11.5907 -11.5633 -11.5633 -6.0490 -6.0490 -6.0385 -6.0385 -5.8079 -5.8079 -5.7936 -5.7936 -5.7596 -5.7596 -5.7453 -5.7453 -1.8607 -1.8607 -1.6253 -1.6253 -1.2064 -1.2064 -0.0897 -0.0897 -0.0403 -0.0403 0.1120 0.1120 0.2670 0.2670 0.7080 0.7080 0.8421 0.8421 1.1999 1.1999 1.2881 1.2881 2.5866 2.5866 2.8819 2.8819 2.8978 2.8978 2.9813 2.9813 3.3980 3.3980 3.4774 3.4774 3.6330 3.6330 3.6796 3.6796 3.8547 3.8547 3.9112 3.9112 4.4054 4.4054 4.7521 4.7521 4.8160 4.8160 5.1828 5.1828 5.4038 5.4038 5.5174 5.5174 10.1554 10.1554 10.4949 10.4949 10.6383 10.6383 11.7528 11.7528 12.3974 12.3974 12.5077 12.5077 12.8731 12.8731 12.9488 12.9488 13.1878 13.1878 13.5112 13.5112 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 0.2309 ( 16810 PWs) bands (ev): -42.3357 -42.3357 -22.3240 -22.3240 -22.3225 -22.3225 -21.3542 -21.3542 -20.8717 -20.8717 -20.8317 -20.8317 -14.5172 -14.5172 -14.4641 -14.4641 -12.4968 -12.4968 -12.1799 -12.1799 -12.0593 -12.0593 -11.9581 -11.9581 -11.9179 -11.9179 -11.6057 -11.6057 -11.5483 -11.5483 -6.0531 -6.0531 -6.0397 -6.0397 -5.8113 -5.8113 -5.7940 -5.7940 -5.7638 -5.7638 -5.7521 -5.7521 -1.9341 -1.9341 -1.5266 -1.5266 -1.2250 -1.2250 -0.1037 -0.1037 -0.0500 -0.0500 0.1280 0.1280 0.3314 0.3314 0.6518 0.6518 0.8072 0.8072 1.2576 1.2576 1.3760 1.3760 2.5556 2.5556 2.8497 2.8497 2.9031 2.9031 3.0963 3.0963 3.4108 3.4108 3.4646 3.4646 3.5203 3.5203 3.6997 3.6997 3.8106 3.8106 3.8746 3.8746 4.3255 4.3255 4.8060 4.8060 4.8178 4.8178 5.3398 5.3398 5.3588 5.3588 5.3993 5.3993 10.1777 10.1777 10.5018 10.5018 10.6565 10.6565 11.7447 11.7447 12.4177 12.4177 12.4725 12.4725 12.8535 12.8535 12.9473 12.9473 13.3783 13.3783 13.5592 13.5592 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 0.3464-0.0000 ( 16819 PWs) bands (ev): -42.3358 -42.3358 -22.3247 -22.3247 -22.3223 -22.3223 -21.3541 -21.3541 -20.8717 -20.8717 -20.8314 -20.8314 -14.5112 -14.5112 -14.4761 -14.4761 -12.4993 -12.4993 -12.1057 -12.1057 -12.0423 -12.0423 -12.0036 -12.0036 -11.9519 -11.9519 -11.5911 -11.5911 -11.5545 -11.5545 -6.0538 -6.0538 -6.0426 -6.0426 -5.8141 -5.8141 -5.8017 -5.8017 -5.7660 -5.7660 -5.7452 -5.7452 -1.8160 -1.8160 -1.7430 -1.7430 -1.2297 -1.2297 -0.0629 -0.0629 0.0021 0.0021 0.1047 0.1047 0.4345 0.4345 0.5507 0.5507 0.7741 0.7741 1.1693 1.1693 1.3144 1.3144 2.6709 2.6709 2.6767 2.6767 2.9140 2.9140 3.0623 3.0623 3.4767 3.4767 3.5801 3.5801 3.6384 3.6384 3.6902 3.6902 3.8034 3.8034 3.9128 3.9128 4.5135 4.5135 4.7813 4.7813 4.8383 4.8383 5.2364 5.2364 5.3663 5.3663 5.4666 5.4666 10.3004 10.3004 10.3529 10.3529 10.5652 10.5652 11.9496 11.9496 12.1389 12.1389 12.5100 12.5100 12.5840 12.5840 12.9551 12.9551 13.3533 13.3533 13.3903 13.3903 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 0.2309 ( 16786 PWs) bands (ev): -42.3358 -42.3358 -22.3243 -22.3243 -22.3227 -22.3227 -21.3541 -21.3541 -20.8717 -20.8717 -20.8315 -20.8315 -14.5066 -14.5066 -14.4823 -14.4823 -12.4883 -12.4883 -12.1619 -12.1619 -12.0432 -12.0432 -11.9714 -11.9714 -11.9296 -11.9296 -11.5884 -11.5884 -11.5594 -11.5594 -6.0569 -6.0569 -6.0444 -6.0444 -5.8157 -5.8157 -5.8018 -5.8018 -5.7717 -5.7717 -5.7532 -5.7532 -1.8109 -1.8109 -1.7467 -1.7467 -1.2339 -1.2339 -0.0940 -0.0940 0.0006 0.0006 0.1440 0.1440 0.4674 0.4674 0.5152 0.5152 0.7567 0.7567 1.2470 1.2470 1.3844 1.3844 2.6321 2.6321 2.7349 2.7349 2.8645 2.8645 3.1897 3.1897 3.4301 3.4301 3.4981 3.4981 3.5335 3.5335 3.6300 3.6300 3.8477 3.8477 3.9316 3.9316 4.4916 4.4916 4.7229 4.7229 4.9582 4.9582 5.2322 5.2322 5.2947 5.2947 5.4707 5.4707 10.3130 10.3130 10.3670 10.3670 10.5823 10.5823 11.8738 11.8738 12.2448 12.2448 12.5030 12.5030 12.7274 12.7274 13.0209 13.0209 13.3512 13.3512 13.4518 13.4518 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 0.5774-0.0000 ( 16814 PWs) bands (ev): -42.3357 -42.3357 -22.3233 -22.3233 -22.3222 -22.3222 -21.3543 -21.3543 -20.8716 -20.8716 -20.8323 -20.8323 -14.4989 -14.4989 -14.4688 -14.4688 -12.5521 -12.5521 -12.1166 -12.1166 -12.0305 -12.0305 -11.9777 -11.9777 -11.9690 -11.9690 -11.5883 -11.5883 -11.5759 -11.5759 -6.0361 -6.0361 -6.0308 -6.0308 -5.7919 -5.7919 -5.7837 -5.7837 -5.7536 -5.7536 -5.7520 -5.7520 -1.7582 -1.7582 -1.6082 -1.6082 -1.2201 -1.2201 -0.1656 -0.1656 -0.0612 -0.0612 0.0637 0.0637 0.4547 0.4547 0.7321 0.7321 0.7792 0.7792 1.2167 1.2167 1.2750 1.2750 2.6392 2.6392 2.7438 2.7438 2.8138 2.8138 3.1369 3.1369 3.4578 3.4578 3.5344 3.5344 3.6536 3.6536 3.6958 3.6958 3.7556 3.7556 3.8158 3.8158 4.3696 4.3696 4.5535 4.5535 4.6882 4.6882 5.2289 5.2289 5.3757 5.3757 5.5134 5.5134 10.3240 10.3240 10.5520 10.5520 10.5938 10.5938 11.8196 11.8196 12.1861 12.1861 12.6026 12.6026 12.7309 12.7309 13.2838 13.2838 13.4743 13.4743 13.6516 13.6516 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 0.5774 0.2309 ( 16809 PWs) bands (ev): -42.3357 -42.3357 -22.3230 -22.3230 -22.3224 -22.3224 -21.3543 -21.3543 -20.8716 -20.8716 -20.8323 -20.8323 -14.4996 -14.4996 -14.4698 -14.4698 -12.5136 -12.5136 -12.2227 -12.2227 -12.0292 -12.0292 -11.9763 -11.9763 -11.9033 -11.9033 -11.5944 -11.5944 -11.5640 -11.5640 -6.0396 -6.0396 -6.0326 -6.0326 -5.7933 -5.7933 -5.7835 -5.7835 -5.7603 -5.7603 -5.7593 -5.7593 -1.8024 -1.8024 -1.5273 -1.5273 -1.2495 -1.2495 -0.2276 -0.2276 -0.0405 -0.0405 0.0867 0.0867 0.4937 0.4937 0.6698 0.6698 0.7702 0.7702 1.3114 1.3114 1.3473 1.3473 2.6183 2.6183 2.7453 2.7453 2.8682 2.8682 3.1477 3.1477 3.4279 3.4279 3.5316 3.5316 3.5576 3.5576 3.6312 3.6312 3.7482 3.7482 3.8366 3.8366 4.3269 4.3269 4.5490 4.5490 4.8841 4.8841 5.2390 5.2390 5.3180 5.3180 5.3803 5.3803 10.3455 10.3455 10.5591 10.5591 10.6182 10.6182 11.8556 11.8556 12.1928 12.1928 12.5969 12.5969 12.7689 12.7689 13.1061 13.1061 13.6767 13.6767 13.8277 13.8277 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 0.2309-0.2309 ( 16807 PWs) bands (ev): -42.3358 -42.3358 -22.3260 -22.3260 -22.3236 -22.3236 -21.3538 -21.3538 -20.8719 -20.8719 -20.8301 -20.8301 -14.5548 -14.5548 -14.4615 -14.4615 -12.4567 -12.4567 -12.0610 -12.0610 -12.0512 -12.0512 -11.9954 -11.9954 -11.9426 -11.9426 -11.5836 -11.5836 -11.5554 -11.5554 -6.0816 -6.0816 -6.0684 -6.0684 -5.8481 -5.8481 -5.8362 -5.8362 -5.7801 -5.7801 -5.7512 -5.7512 -2.1027 -2.1027 -1.7125 -1.7125 -1.2254 -1.2254 -0.0518 -0.0518 0.0253 0.0253 0.2839 0.2839 0.3501 0.3501 0.4869 0.4869 0.6933 0.6933 1.1582 1.1582 1.4456 1.4456 2.5678 2.5678 2.5815 2.5815 2.9805 2.9805 3.3319 3.3319 3.3519 3.3519 3.5410 3.5410 3.5964 3.5964 3.7390 3.7390 3.8525 3.8525 4.0252 4.0252 4.7989 4.7989 4.9855 4.9855 5.0072 5.0072 5.2051 5.2051 5.3821 5.3821 5.5580 5.5580 10.1301 10.1301 10.2665 10.2665 10.4067 10.4067 11.9544 11.9544 12.1413 12.1413 12.4177 12.4177 12.6556 12.6556 12.7484 12.7484 13.0356 13.0356 13.3669 13.3669 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 0.4619-0.2309 ( 16810 PWs) bands (ev): -42.3357 -42.3357 -22.3237 -22.3237 -22.3227 -22.3227 -21.3542 -21.3542 -20.8717 -20.8717 -20.8317 -20.8317 -14.5134 -14.5134 -14.4682 -14.4682 -12.4918 -12.4918 -12.1877 -12.1877 -12.0590 -12.0590 -11.9584 -11.9584 -11.9162 -11.9162 -11.5967 -11.5967 -11.5559 -11.5559 -6.0529 -6.0529 -6.0397 -6.0397 -5.8103 -5.8103 -5.7934 -5.7934 -5.7660 -5.7660 -5.7520 -5.7520 -1.9196 -1.9196 -1.5231 -1.5231 -1.2405 -1.2405 -0.1489 -0.1489 -0.0493 -0.0493 0.1772 0.1772 0.3326 0.3326 0.6156 0.6156 0.8081 0.8081 1.2990 1.2990 1.3618 1.3618 2.5664 2.5664 2.8453 2.8453 2.8543 2.8543 3.1442 3.1442 3.4017 3.4017 3.5043 3.5043 3.5830 3.5830 3.6815 3.6815 3.7200 3.7200 3.8605 3.8605 4.3696 4.3696 4.8054 4.8054 4.9322 4.9322 5.2142 5.2142 5.2253 5.2253 5.5115 5.5115 10.1790 10.1790 10.5037 10.5037 10.6603 10.6603 11.8278 11.8278 12.4266 12.4266 12.4868 12.4868 12.6873 12.6873 12.9408 12.9408 13.4401 13.4401 13.7377 13.7377 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 6.8277 ev ! total energy = -543.68691713 Ry Harris-Foulkes estimate = -543.68691713 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.05103959 Ry hartree contribution = 154.40273121 Ry xc contribution = -116.35612751 Ry ewald contribution = -371.68248124 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file CsK2ScxPO4x2.save init_run : 3.76s CPU 3.90s WALL ( 1 calls) electrons : 167.89s CPU 169.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.76s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 140.78s CPU 141.98s WALL ( 20 calls) sum_band : 21.91s CPU 22.12s WALL ( 20 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 21 calls) v_h : 0.01s CPU 0.02s WALL ( 21 calls) v_xc : 0.17s CPU 0.17s WALL ( 21 calls) newd : 4.94s CPU 4.96s WALL ( 21 calls) mix_rho : 0.18s CPU 0.17s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.41s WALL ( 492 calls) cegterg : 135.09s CPU 136.17s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.80s WALL ( 240 calls) addusdens : 2.33s CPU 2.35s WALL ( 20 calls) Called by *egterg: h_psi : 91.83s CPU 92.90s WALL ( 978 calls) s_psi : 6.48s CPU 6.49s WALL ( 978 calls) g_psi : 0.15s CPU 0.14s WALL ( 726 calls) cdiaghg : 23.82s CPU 23.88s WALL ( 966 calls) cegterg:over : 5.91s CPU 5.87s WALL ( 726 calls) cegterg:upda : 4.17s CPU 4.22s WALL ( 726 calls) cegterg:last : 1.60s CPU 1.57s WALL ( 243 calls) cdiaghg:chol : 1.10s CPU 1.12s WALL ( 966 calls) cdiaghg:inve : 0.78s CPU 0.81s WALL ( 966 calls) cdiaghg:para : 1.72s CPU 1.69s WALL ( 1932 calls) Called by h_psi: h_psi:vloc : 77.19s CPU 78.19s WALL ( 978 calls) h_psi:vnl : 14.44s CPU 14.49s WALL ( 978 calls) add_vuspsi : 7.71s CPU 7.69s WALL ( 978 calls) General routines calbec : 9.24s CPU 9.33s WALL ( 1218 calls) fft : 0.46s CPU 0.49s WALL ( 635 calls) ffts : 0.14s CPU 0.10s WALL ( 164 calls) fftw : 87.19s CPU 88.43s WALL ( 355712 calls) interpolate : 0.22s CPU 0.21s WALL ( 164 calls) Parallel routines fft_scatter : 45.70s CPU 46.41s WALL ( 356511 calls) PWSCF : 2m58.84s CPU 3m 2.90s WALL This run was terminated on: 15: 2:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=