Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 2565 1130 176 Max 32 19 7 2576 1151 186 Sum 1135 649 199 92553 40991 6453 bravais-lattice index = 14 lattice parameter (alat) = 7.1002 a.u. unit-cell volume = 940.6412 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 7.100192 celldm(2)= 1.000000 celldm(3)= 3.034472 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 3.034472 ) 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 0.329547 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1098489), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1098489), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1098489), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1098489), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1098489), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1098489), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1098489), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1098489), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1098489), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1098489), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1098489), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1098489), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 92553 G-vectors FFT dimensions: ( 45, 45, 125) Smooth grid: 40991 G-vectors FFT dimensions: ( 32, 32, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 288, 82) NL pseudopotentials 0.51 Mb ( 144, 232) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2574) G-vector shells 0.01 Mb ( 1219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 288, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.98339, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 14.1 secs total energy = -553.30353682 Ry Harris-Foulkes estimate = -554.59973584 Ry estimated scf accuracy < 1.68239560 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 5.9 total cpu time spent up to now is 22.0 secs total energy = -553.00540378 Ry Harris-Foulkes estimate = -555.46556069 Ry estimated scf accuracy < 6.67884116 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 5.0 total cpu time spent up to now is 29.3 secs total energy = -554.28428677 Ry Harris-Foulkes estimate = -554.32316379 Ry estimated scf accuracy < 0.11913420 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 3.5 total cpu time spent up to now is 34.7 secs total energy = -554.28870786 Ry Harris-Foulkes estimate = -554.29790304 Ry estimated scf accuracy < 0.02412072 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 9.4 total cpu time spent up to now is 44.3 secs total energy = -554.29547324 Ry Harris-Foulkes estimate = -554.29636937 Ry estimated scf accuracy < 0.00227648 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.35E-06, avg # of iterations = 12.8 total cpu time spent up to now is 54.7 secs total energy = -554.29575279 Ry Harris-Foulkes estimate = -554.29597873 Ry estimated scf accuracy < 0.00050074 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-07, avg # of iterations = 10.3 total cpu time spent up to now is 63.2 secs total energy = -554.29584553 Ry Harris-Foulkes estimate = -554.29589940 Ry estimated scf accuracy < 0.00014270 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.1 total cpu time spent up to now is 68.3 secs total energy = -554.29587048 Ry Harris-Foulkes estimate = -554.29587419 Ry estimated scf accuracy < 0.00000805 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 4.8 total cpu time spent up to now is 75.8 secs total energy = -554.29587494 Ry Harris-Foulkes estimate = -554.29587562 Ry estimated scf accuracy < 0.00000180 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 3.2 total cpu time spent up to now is 81.7 secs total energy = -554.29587522 Ry Harris-Foulkes estimate = -554.29587533 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.6 total cpu time spent up to now is 87.7 secs total energy = -554.29587530 Ry Harris-Foulkes estimate = -554.29587531 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 4.0 total cpu time spent up to now is 94.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5117 PWs) bands (ev): -32.0830 -32.0830 -32.0829 -32.0829 -13.4356 -13.4356 -13.4291 -13.4291 -13.0334 -13.0334 -13.0307 -13.0307 -12.8797 -12.8797 -12.8796 -12.8796 -9.6468 -9.6468 -9.6187 -9.6187 -5.8427 -5.8427 -5.8204 -5.8204 0.6072 0.6072 0.6120 0.6120 0.6221 0.6221 0.7372 0.7372 0.8448 0.8448 0.9296 0.9296 1.1366 1.1366 1.1688 1.1688 1.1729 1.1729 1.1814 1.1814 2.3122 2.3122 3.0899 3.0899 4.7448 4.7448 4.7696 4.7696 4.9091 4.9091 4.9386 4.9386 5.0120 5.0120 6.2560 6.2560 6.2610 6.2610 6.3003 6.3003 6.4817 6.4817 6.5197 6.5197 9.2536 9.2536 10.0069 10.0069 11.1401 11.1401 12.2426 12.2427 12.3537 12.3537 12.3788 12.3789 12.5433 12.5433 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 0.0000 0.0000 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 0.1098 ( 5147 PWs) bands (ev): -32.0830 -32.0830 -32.0830 -32.0830 -13.4340 -13.4340 -13.4307 -13.4307 -13.0328 -13.0328 -13.0314 -13.0314 -12.8797 -12.8797 -12.8797 -12.8797 -9.6398 -9.6398 -9.6258 -9.6258 -5.8371 -5.8371 -5.8260 -5.8260 0.6083 0.6083 0.6107 0.6108 0.6537 0.6537 0.7127 0.7127 0.8575 0.8575 0.8983 0.8983 1.1399 1.1399 1.1536 1.1536 1.1750 1.1750 1.1791 1.1791 2.4880 2.4880 2.8638 2.8638 4.7824 4.7824 4.8079 4.8079 4.8646 4.8646 4.8919 4.8919 5.3280 5.3280 5.9298 5.9298 6.3201 6.3201 6.3596 6.3596 6.4295 6.4295 6.4688 6.4688 9.5594 9.5594 9.9323 9.9323 11.1694 11.1694 11.5718 11.5718 12.3781 12.3781 12.4043 12.4063 12.4664 12.4664 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 0.0000 0.0000 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 0.1650-0.0000 ( 5107 PWs) bands (ev): -32.0787 -32.0787 -32.0787 -32.0787 -13.4779 -13.4733 -13.4003 -13.3949 -13.1294 -13.1276 -13.0249 -13.0219 -12.9308 -12.9305 -12.9164 -12.9162 -9.5670 -9.5514 -9.5466 -9.5304 -5.7215 -5.7212 -5.7108 -5.7100 0.6058 0.6118 0.6197 0.6261 0.6516 0.6667 0.7187 0.7695 0.8533 0.8716 0.9389 0.9500 1.1087 1.1348 1.1435 1.1512 1.1674 1.1779 1.1877 1.1968 2.4617 2.4730 3.0962 3.1025 4.5279 4.5453 4.5901 4.5950 4.7722 4.7735 4.9607 4.9629 5.3551 5.3684 5.4542 5.4632 5.5459 5.5590 6.0456 6.0534 6.1350 6.1470 6.3036 6.3128 10.0554 10.0625 10.7418 10.7500 11.5125 11.5181 11.9298 11.9344 12.2645 12.2689 12.4522 12.4541 12.5903 12.5931 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 0.0000 0.0000 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 0.1650 0.1098 ( 5129 PWs) bands (ev): -32.0787 -32.0787 -32.0787 -32.0787 -13.4768 -13.4745 -13.3990 -13.3963 -13.1290 -13.1281 -13.0242 -13.0227 -12.9308 -12.9307 -12.9164 -12.9163 -9.5619 -9.5517 -9.5462 -9.5357 -5.7186 -5.7186 -5.7134 -5.7128 0.6147 0.6150 0.6186 0.6235 0.6675 0.6939 0.7030 0.7471 0.8708 0.8827 0.9157 0.9190 1.1131 1.1291 1.1374 1.1456 1.1690 1.1739 1.1874 1.1903 2.6064 2.6159 2.9148 2.9216 4.6294 4.6321 4.6707 4.6768 4.8138 4.8151 4.9066 4.9087 5.1747 5.1856 5.3707 5.3775 5.7684 5.7760 6.0463 6.0488 6.1170 6.1259 6.2448 6.2538 10.2748 10.2813 10.6479 10.6558 11.4370 11.4399 11.5577 11.5619 12.3813 12.3827 12.4841 12.4852 12.6226 12.6255 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 0.0000 0.0000 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 0.3299-0.0000 ( 5115 PWs) bands (ev): -32.0691 -32.0690 -32.0690 -32.0690 -13.5398 -13.5388 -13.4306 -13.4289 -13.2442 -13.2419 -13.0991 -13.0972 -12.9808 -12.9802 -12.9594 -12.9589 -9.3959 -9.3883 -9.3782 -9.3701 -5.4327 -5.4315 -5.4236 -5.4233 0.6129 0.6281 0.6324 0.6586 0.7250 0.7498 0.7639 0.8049 0.8890 0.9398 0.9679 0.9778 1.0777 1.1154 1.1329 1.1428 1.1804 1.1909 1.2249 1.2321 2.7311 2.7636 2.8304 2.8705 3.7347 3.7419 3.8857 3.8891 4.7565 4.7577 4.8166 4.8182 4.9228 4.9281 4.9457 4.9487 5.5499 5.5545 5.7131 5.7232 5.8196 5.8267 5.9632 5.9740 10.6924 10.6992 10.7914 10.7971 11.2161 11.2226 11.6495 11.6506 12.0506 12.0605 12.5936 12.6085 12.6781 12.9372 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 0.0000 0.0000 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 0.3299 0.1098 ( 5100 PWs) bands (ev): -32.0690 -32.0690 -32.0690 -32.0690 -13.5395 -13.5390 -13.4302 -13.4293 -13.2436 -13.2424 -13.0986 -13.0976 -12.9806 -12.9803 -12.9593 -12.9590 -9.3940 -9.3902 -9.3762 -9.3721 -5.4303 -5.4295 -5.4256 -5.4256 0.6246 0.6296 0.6320 0.6472 0.7470 0.7544 0.7611 0.7875 0.9106 0.9473 0.9509 0.9664 1.0870 1.1142 1.1206 1.1342 1.1820 1.1871 1.2262 1.2294 2.7451 2.7787 2.7950 2.8324 3.8261 3.8326 3.9225 3.9255 4.7098 4.7107 4.7925 4.7936 4.8008 4.8084 4.8902 4.8915 5.6955 5.6958 5.7847 5.7944 5.8232 5.8279 5.9083 5.9194 10.6621 10.6679 10.7378 10.7424 11.2437 11.2491 11.4135 11.4161 12.3509 12.3577 12.7158 12.7243 12.7748 12.7791 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 0.0000 0.0000 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 0.4949-0.0000 ( 5126 PWs) bands (ev): -32.0613 -32.0613 -32.0613 -32.0613 -13.5935 -13.5924 -13.5561 -13.5545 -13.2275 -13.2267 -13.1775 -13.1764 -12.9895 -12.9891 -12.9828 -12.9824 -9.2742 -9.2722 -9.2666 -9.2648 -5.1673 -5.1667 -5.1554 -5.1551 0.6287 0.6380 0.6741 0.6771 0.7941 0.8562 0.8819 0.9084 0.9221 0.9557 0.9771 0.9951 1.0687 1.1660 1.1750 1.1883 1.2767 1.2852 1.2902 1.2987 1.9266 1.9829 2.2020 2.2376 3.7375 3.7385 3.9331 3.9399 4.5367 4.5503 4.6802 4.6808 4.7761 4.7775 4.8145 4.8206 5.2655 5.2684 5.6734 5.6773 5.7741 5.7754 5.8018 5.8054 10.3838 10.3856 10.6039 10.6075 11.0148 11.0202 11.3816 11.3910 11.9794 11.9826 12.2293 12.2313 12.7737 12.7761 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 0.0000 0.0000 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 0.4949 0.1098 ( 5123 PWs) bands (ev): -32.0613 -32.0613 -32.0613 -32.0613 -13.5932 -13.5927 -13.5557 -13.5549 -13.2273 -13.2269 -13.1772 -13.1766 -12.9894 -12.9892 -12.9827 -12.9825 -9.2737 -9.2727 -9.2662 -9.2652 -5.1643 -5.1638 -5.1582 -5.1582 0.6402 0.6459 0.6634 0.6643 0.8148 0.8455 0.8854 0.8954 0.9408 0.9534 0.9795 0.9889 1.0935 1.1478 1.1700 1.1809 1.2840 1.2864 1.2889 1.2947 1.9786 2.0301 2.1129 2.1540 3.8259 3.8274 3.9578 3.9620 4.4982 4.5047 4.7026 4.7027 4.7219 4.7226 4.7534 4.7535 5.4183 5.4207 5.6874 5.6891 5.7047 5.7058 5.7518 5.7566 10.3942 10.3962 10.4901 10.4926 11.1599 11.1634 11.3687 11.3737 12.1204 12.1232 12.2786 12.2807 12.8897 13.0776 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 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 5108 PWs) bands (ev): -32.0717 -32.0717 -32.0717 -32.0717 -13.5221 -13.5202 -13.3983 -13.3961 -13.2286 -13.2270 -13.0660 -13.0640 -12.9936 -12.9933 -12.9465 -12.9461 -9.4408 -9.4319 -9.4191 -9.4095 -5.5153 -5.5142 -5.5107 -5.5104 0.6103 0.6285 0.6527 0.6555 0.7064 0.7079 0.7311 0.7927 0.8750 0.9204 0.9621 0.9719 1.1042 1.1110 1.1348 1.1391 1.1585 1.1613 1.2204 1.2254 2.6991 2.7228 3.0137 3.0409 4.0375 4.0523 4.1527 4.1608 4.6637 4.6642 4.6799 4.6821 5.0678 5.0735 5.1010 5.1052 5.5735 5.5853 5.5944 5.6034 5.8800 5.8866 5.9110 5.9300 10.8980 10.9011 11.2014 11.2076 11.7927 11.7992 11.8833 11.8894 11.9061 11.9063 12.2982 12.3045 12.5084 12.5170 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 0.0000 0.0000 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 = 0.1429 0.2474 0.1098 ( 5110 PWs) bands (ev): -32.0717 -32.0717 -32.0717 -32.0717 -13.5216 -13.5207 -13.3977 -13.3967 -13.2282 -13.2274 -13.0655 -13.0645 -12.9935 -12.9934 -12.9464 -12.9463 -9.4384 -9.4338 -9.4170 -9.4121 -5.5141 -5.5133 -5.5116 -5.5115 0.6181 0.6277 0.6526 0.6544 0.7117 0.7194 0.7364 0.7749 0.8941 0.9262 0.9444 0.9579 1.1068 1.1104 1.1347 1.1403 1.1475 1.1526 1.2213 1.2231 2.7696 2.7930 2.9233 2.9481 4.1404 4.1497 4.2062 4.2100 4.6340 4.6382 4.6873 4.6902 4.9120 4.9216 4.9955 5.0011 5.6081 5.6203 5.6666 5.6771 5.9068 5.9116 5.9548 5.9620 10.9197 10.9229 11.0802 11.0847 11.7460 11.7501 11.7881 11.7882 12.0355 12.0408 12.2077 12.2147 12.6255 12.6295 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 5124 PWs) bands (ev): -32.0630 -32.0630 -32.0630 -32.0630 -13.5899 -13.5897 -13.4740 -13.4731 -13.2633 -13.2619 -13.1412 -13.1402 -13.0250 -13.0242 -12.9811 -12.9807 -9.3018 -9.3006 -9.2781 -9.2767 -5.2343 -5.2333 -5.2205 -5.2203 0.6232 0.6514 0.7030 0.7252 0.7513 0.8080 0.8288 0.8330 0.9335 0.9487 1.0121 1.0134 1.0703 1.1251 1.1426 1.1583 1.2002 1.2073 1.2763 1.2851 2.3797 2.4313 2.5753 2.6126 3.7077 3.7129 3.8364 3.8421 4.2722 4.2758 4.4199 4.4228 4.9438 4.9473 4.9797 4.9864 5.2790 5.2872 5.5359 5.5374 5.5503 5.5634 5.7683 5.7735 11.0095 11.0130 11.2991 11.3045 11.5434 11.5541 11.5736 11.5794 11.9358 11.9420 12.1736 12.1799 12.6752 12.6835 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 0.0000 0.0000 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 = 0.1429 0.4124 0.1098 ( 5118 PWs) bands (ev): -32.0630 -32.0630 -32.0630 -32.0630 -13.5898 -13.5897 -13.4738 -13.4733 -13.2629 -13.2622 -13.1410 -13.1404 -13.0248 -13.0244 -12.9810 -12.9808 -9.3015 -9.3009 -9.2778 -9.2771 -5.2308 -5.2302 -5.2238 -5.2237 0.6308 0.6448 0.7073 0.7178 0.7709 0.7983 0.8272 0.8342 0.9418 0.9484 1.0105 1.0120 1.0842 1.1155 1.1425 1.1494 1.1973 1.2023 1.2794 1.2837 2.4124 2.4604 2.5064 2.5472 3.7738 3.7808 3.8385 3.8449 4.3559 4.3636 4.4470 4.4533 4.8123 4.8236 4.8458 4.8541 5.3427 5.3521 5.4609 5.4724 5.6602 5.6694 5.7789 5.7865 10.9944 10.9974 11.1222 11.1259 11.5231 11.5295 11.6316 11.6382 12.1233 12.1316 12.2923 12.2990 12.6753 12.6790 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 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 5122 PWs) bands (ev): -32.0591 -32.0591 -32.0591 -32.0591 -13.6256 -13.6253 -13.5239 -13.5232 -13.2578 -13.2575 -13.1729 -13.1723 -13.0322 -13.0315 -12.9962 -12.9957 -9.2464 -9.2462 -9.2226 -9.2224 -5.0905 -5.0902 -5.0814 -5.0813 0.6290 0.6558 0.7247 0.7400 0.8079 0.8278 0.8979 0.9108 0.9769 0.9985 1.0291 1.0321 1.1348 1.1469 1.1826 1.2016 1.3127 1.3223 1.3612 1.3675 1.8108 1.8250 2.1067 2.1155 3.8439 3.8577 3.9498 3.9733 4.2229 4.2229 4.3306 4.3330 4.5705 4.5832 4.9554 4.9565 5.2298 5.2380 5.4527 5.4603 5.5248 5.5268 5.7420 5.7453 10.9548 10.9595 11.1768 11.1782 11.4752 11.4761 11.4903 11.4920 11.8359 11.8376 11.9040 11.9124 12.6003 12.6021 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 0.0000 0.0000 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 = 0.1429 0.5774 0.1098 ( 5119 PWs) bands (ev): -32.0591 -32.0591 -32.0591 -32.0591 -13.6255 -13.6254 -13.5237 -13.5234 -13.2577 -13.2576 -13.1728 -13.1725 -13.0320 -13.0316 -12.9960 -12.9958 -9.2464 -9.2462 -9.2226 -9.2225 -5.0883 -5.0881 -5.0836 -5.0835 0.6363 0.6499 0.7285 0.7364 0.8122 0.8223 0.9064 0.9138 0.9814 0.9934 1.0291 1.0309 1.1442 1.1557 1.1739 1.1889 1.3152 1.3202 1.3625 1.3656 1.8696 1.8822 2.0148 2.0247 3.8721 3.8883 3.9242 3.9452 4.3455 4.3481 4.4471 4.4495 4.4846 4.4939 4.7903 4.7910 5.3287 5.3350 5.4267 5.4333 5.5478 5.5503 5.6673 5.6704 10.9861 10.9907 11.0973 11.0999 11.4826 11.4882 11.5584 11.5631 11.8961 11.8998 11.9716 11.9725 12.7117 12.7128 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 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 5112 PWs) bands (ev): -32.0582 -32.0582 -32.0581 -32.0581 -13.6362 -13.6361 -13.4533 -13.4529 -13.3266 -13.3263 -13.1515 -13.1514 -13.0610 -13.0598 -13.0226 -13.0223 -9.2325 -9.2323 -9.1985 -9.1984 -5.0595 -5.0589 -5.0515 -5.0511 0.6447 0.6551 0.7406 0.7560 0.8415 0.8483 0.8975 0.8984 1.0034 1.0237 1.0572 1.0636 1.1240 1.1477 1.1950 1.2012 1.2977 1.3063 1.3803 1.3970 1.9866 2.0162 2.2714 2.2866 3.4967 3.5078 3.5384 3.5467 4.1499 4.1576 4.2147 4.2177 4.7101 4.7183 5.1065 5.1074 5.2032 5.2042 5.3011 5.3040 5.3533 5.3572 5.5998 5.6028 11.0988 11.0990 11.5032 11.5162 11.6442 11.6459 11.8303 11.8348 11.9312 11.9455 12.1783 12.1797 12.8707 12.8712 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 0.0000 0.0000 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 = 0.2857 0.4949 0.1098 ( 5122 PWs) bands (ev): -32.0582 -32.0582 -32.0582 -32.0581 -13.6362 -13.6361 -13.4532 -13.4530 -13.3265 -13.3264 -13.1515 -13.1515 -13.0607 -13.0601 -13.0225 -13.0224 -9.2325 -9.2323 -9.1985 -9.1984 -5.0576 -5.0572 -5.0533 -5.0531 0.6480 0.6532 0.7444 0.7520 0.8453 0.8487 0.8976 0.8983 1.0120 1.0223 1.0604 1.0620 1.1273 1.1411 1.1951 1.1983 1.2992 1.3035 1.3845 1.3929 2.0418 2.0672 2.1815 2.1996 3.4920 3.5021 3.5149 3.5235 4.2972 4.2991 4.3040 4.3102 4.7034 4.7120 4.9300 4.9313 5.1502 5.1521 5.2251 5.2292 5.4836 5.4852 5.5886 5.5894 11.1841 11.1863 11.3608 11.3685 11.6501 11.6529 11.8253 11.8345 12.1225 12.1236 12.3774 12.3785 12.8054 12.8068 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 0.0000 0.0000 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 = 0.0000-0.1650 0.1098 ( 5129 PWs) bands (ev): -32.0787 -32.0787 -32.0787 -32.0787 -13.4768 -13.4745 -13.3990 -13.3963 -13.1290 -13.1281 -13.0242 -13.0227 -12.9308 -12.9307 -12.9164 -12.9163 -9.5619 -9.5517 -9.5462 -9.5357 -5.7186 -5.7186 -5.7134 -5.7128 0.6149 0.6150 0.6186 0.6234 0.6676 0.6939 0.7030 0.7471 0.8708 0.8827 0.9157 0.9190 1.1131 1.1291 1.1374 1.1456 1.1690 1.1739 1.1873 1.1904 2.6064 2.6159 2.9148 2.9216 4.6294 4.6321 4.6707 4.6768 4.8138 4.8151 4.9066 4.9087 5.1748 5.1857 5.3707 5.3775 5.7684 5.7760 6.0463 6.0488 6.1170 6.1259 6.2448 6.2538 10.2748 10.2813 10.6478 10.6558 11.4370 11.4400 11.5576 11.5619 12.3814 12.3828 12.4841 12.4852 12.6253 12.6268 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 0.0000 0.0000 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 = 0.0000-0.3299 0.1098 ( 5100 PWs) bands (ev): -32.0690 -32.0690 -32.0690 -32.0690 -13.5395 -13.5390 -13.4302 -13.4293 -13.2436 -13.2424 -13.0986 -13.0976 -12.9806 -12.9803 -12.9593 -12.9590 -9.3940 -9.3902 -9.3762 -9.3721 -5.4303 -5.4295 -5.4256 -5.4256 0.6246 0.6296 0.6319 0.6471 0.7470 0.7543 0.7611 0.7875 0.9106 0.9473 0.9509 0.9664 1.0870 1.1142 1.1207 1.1342 1.1821 1.1870 1.2260 1.2296 2.7451 2.7786 2.7951 2.8324 3.8259 3.8325 3.9226 3.9257 4.7097 4.7107 4.7925 4.7936 4.8008 4.8085 4.8902 4.8915 5.6955 5.6958 5.7847 5.7944 5.8232 5.8278 5.9083 5.9194 10.6622 10.6679 10.7378 10.7424 11.2436 11.2490 11.4136 11.4161 12.3509 12.3577 12.7158 12.7243 12.7749 12.7791 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 0.0000 0.0000 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 = 0.0000-0.4949 0.1098 ( 5123 PWs) bands (ev): -32.0613 -32.0613 -32.0613 -32.0613 -13.5932 -13.5927 -13.5557 -13.5549 -13.2273 -13.2269 -13.1772 -13.1766 -12.9894 -12.9892 -12.9827 -12.9825 -9.2737 -9.2727 -9.2662 -9.2652 -5.1643 -5.1638 -5.1582 -5.1582 0.6403 0.6459 0.6634 0.6642 0.8148 0.8455 0.8854 0.8954 0.9406 0.9536 0.9796 0.9888 1.0934 1.1479 1.1700 1.1809 1.2841 1.2864 1.2890 1.2947 1.9786 2.0301 2.1129 2.1540 3.8260 3.8275 3.9578 3.9620 4.4982 4.5047 4.7026 4.7027 4.7219 4.7226 4.7534 4.7535 5.4183 5.4208 5.6874 5.6891 5.7047 5.7058 5.7518 5.7566 10.3942 10.3962 10.4901 10.4926 11.1599 11.1634 11.3686 11.3737 12.1204 12.1232 12.2786 12.2807 12.8892 12.8917 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 0.0000 0.0000 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 =-0.1429-0.4124 0.1098 ( 5118 PWs) bands (ev): -32.0630 -32.0630 -32.0630 -32.0630 -13.5898 -13.5897 -13.4738 -13.4733 -13.2629 -13.2622 -13.1410 -13.1404 -13.0248 -13.0244 -12.9810 -12.9808 -9.3015 -9.3009 -9.2778 -9.2771 -5.2308 -5.2302 -5.2238 -5.2237 0.6308 0.6448 0.7072 0.7179 0.7709 0.7984 0.8268 0.8345 0.9417 0.9486 1.0108 1.0116 1.0843 1.1155 1.1423 1.1494 1.1976 1.2021 1.2794 1.2837 2.4123 2.4604 2.5064 2.5472 3.7738 3.7808 3.8384 3.8449 4.3560 4.3636 4.4469 4.4533 4.8122 4.8235 4.8458 4.8541 5.3427 5.3521 5.4609 5.4724 5.6602 5.6694 5.7789 5.7865 10.9944 10.9974 11.1223 11.1260 11.5230 11.5294 11.6317 11.6382 12.1233 12.1316 12.2923 12.2990 12.6753 12.6790 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 0.0000 0.0000 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 7.4529 ev ! total energy = -554.29587531 Ry Harris-Foulkes estimate = -554.29587531 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.85537616 Ry hartree contribution = 172.76621719 Ry xc contribution = -144.26526393 Ry ewald contribution = -338.94145241 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaZnSO.save init_run : 4.54s CPU 2.43s WALL ( 1 calls) electrons : 157.27s CPU 89.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 1.54s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 133.59s CPU 76.39s WALL ( 12 calls) sum_band : 17.63s CPU 9.57s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.17s CPU 0.09s WALL ( 13 calls) newd : 5.79s CPU 3.03s WALL ( 13 calls) mix_rho : 0.23s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.22s WALL ( 500 calls) cegterg : 128.92s CPU 73.99s WALL ( 240 calls) Called by sum_band: sum_band:bec : 5.58s CPU 2.84s WALL ( 240 calls) addusdens : 2.44s CPU 1.48s WALL ( 12 calls) Called by *egterg: h_psi : 52.46s CPU 29.28s WALL ( 1751 calls) s_psi : 8.44s CPU 4.35s WALL ( 1751 calls) g_psi : 0.12s CPU 0.07s WALL ( 1491 calls) cdiaghg : 53.65s CPU 32.28s WALL ( 1731 calls) cegterg:over : 6.42s CPU 3.47s WALL ( 1491 calls) cegterg:upda : 5.29s CPU 3.04s WALL ( 1491 calls) cegterg:last : 0.97s CPU 0.66s WALL ( 240 calls) cdiaghg:chol : 3.03s CPU 1.84s WALL ( 1731 calls) cdiaghg:inve : 2.15s CPU 1.29s WALL ( 1731 calls) cdiaghg:para : 3.86s CPU 2.31s WALL ( 3462 calls) Called by h_psi: h_psi:vloc : 35.44s CPU 20.33s WALL ( 1751 calls) h_psi:vnl : 16.86s CPU 8.85s WALL ( 1751 calls) add_vuspsi : 10.09s CPU 5.25s WALL ( 1751 calls) General routines calbec : 9.09s CPU 4.78s WALL ( 1991 calls) fft : 0.58s CPU 0.29s WALL ( 387 calls) ffts : 0.05s CPU 0.03s WALL ( 100 calls) fftw : 37.32s CPU 21.48s WALL ( 269240 calls) interpolate : 0.14s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 25.48s CPU 14.17s WALL ( 269727 calls) PWSCF : 2m46.80s CPU 1m37.28s WALL This run was terminated on: 2:35:40 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=