Program PWSCF v.5.1.1 starts on 29Dec2015 at 7:25:27 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 24 6 6364 1004 146 Max 83 25 7 6370 1035 155 Sum 3943 1159 313 305607 48861 7245 bravais-lattice index = 14 lattice parameter (alat) = 9.4713 a.u. unit-cell volume = 1121.1715 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.471307 celldm(2)= 1.000000 celldm(3)= 1.523743 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 1.523743 ) 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 0.656279 ) PseudoPot. # 1 for S read from file: /home/autes/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: /home/autes/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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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) Cd 12.00 112.41100 Cd( 1.00) 6 Sym. Ops. (no 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 = 2 120 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 0.2187595), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2187595), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2187595), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2187595), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2187595), wk = 0.1600000 k( 11) = ( 0.0000000 -0.2309401 0.2187595), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.2187595), 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: 305607 G-vectors FFT dimensions: ( 80, 80, 120) Smooth grid: 48861 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 260, 100) NL pseudopotentials 0.49 Mb ( 130, 248) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6366) G-vector shells 0.02 Mb ( 2971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 260, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 83.99220, renormalised to 84.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 55.2 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 80.7 secs total energy = -500.59843023 Ry Harris-Foulkes estimate = -501.93522722 Ry estimated scf accuracy < 3.27170218 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 1.1 total cpu time spent up to now is 90.2 secs total energy = -500.44056176 Ry Harris-Foulkes estimate = -500.80650865 Ry estimated scf accuracy < 0.68104536 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 5.1 total cpu time spent up to now is 113.0 secs total energy = -500.94410122 Ry Harris-Foulkes estimate = -501.21594256 Ry estimated scf accuracy < 2.23321814 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.9 secs total energy = -500.88518066 Ry Harris-Foulkes estimate = -501.02948296 Ry estimated scf accuracy < 0.58650700 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-04, avg # of iterations = 3.0 total cpu time spent up to now is 132.5 secs total energy = -500.94233785 Ry Harris-Foulkes estimate = -500.95324601 Ry estimated scf accuracy < 0.11287910 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.8 total cpu time spent up to now is 144.7 secs total energy = -500.89089410 Ry Harris-Foulkes estimate = -500.96723658 Ry estimated scf accuracy < 0.15193829 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 5.6 total cpu time spent up to now is 167.4 secs total energy = -500.96960056 Ry Harris-Foulkes estimate = -500.98944458 Ry estimated scf accuracy < 0.15266540 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 176.3 secs total energy = -500.93976316 Ry Harris-Foulkes estimate = -500.97085872 Ry estimated scf accuracy < 0.09388784 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 4.2 total cpu time spent up to now is 188.3 secs total energy = -500.95382842 Ry Harris-Foulkes estimate = -500.95394104 Ry estimated scf accuracy < 0.00965073 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 8.6 total cpu time spent up to now is 210.8 secs total energy = -500.95548382 Ry Harris-Foulkes estimate = -500.95635564 Ry estimated scf accuracy < 0.00443752 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 1.9 total cpu time spent up to now is 220.4 secs total energy = -500.95532984 Ry Harris-Foulkes estimate = -500.95570123 Ry estimated scf accuracy < 0.00222945 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 5.3 total cpu time spent up to now is 234.3 secs total energy = -500.95548150 Ry Harris-Foulkes estimate = -500.95573006 Ry estimated scf accuracy < 0.00129779 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.1 total cpu time spent up to now is 244.0 secs total energy = -500.95551196 Ry Harris-Foulkes estimate = -500.95557766 Ry estimated scf accuracy < 0.00068990 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 253.7 secs total energy = -500.95548912 Ry Harris-Foulkes estimate = -500.95554452 Ry estimated scf accuracy < 0.00051376 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 2.8 total cpu time spent up to now is 264.0 secs total energy = -500.95547620 Ry Harris-Foulkes estimate = -500.95551678 Ry estimated scf accuracy < 0.00036614 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 3.1 total cpu time spent up to now is 274.7 secs total energy = -500.95548465 Ry Harris-Foulkes estimate = -500.95550955 Ry estimated scf accuracy < 0.00023805 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.9 total cpu time spent up to now is 285.7 secs total energy = -500.95546517 Ry Harris-Foulkes estimate = -500.95551147 Ry estimated scf accuracy < 0.00011059 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.1 total cpu time spent up to now is 301.2 secs total energy = -500.95550132 Ry Harris-Foulkes estimate = -500.95550307 Ry estimated scf accuracy < 0.00000634 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 3.2 total cpu time spent up to now is 312.9 secs total energy = -500.95550171 Ry Harris-Foulkes estimate = -500.95550228 Ry estimated scf accuracy < 0.00000165 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 331.0 secs total energy = -500.95550189 Ry Harris-Foulkes estimate = -500.95550270 Ry estimated scf accuracy < 0.00000241 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.7 total cpu time spent up to now is 341.2 secs total energy = -500.95550194 Ry Harris-Foulkes estimate = -500.95550208 Ry estimated scf accuracy < 0.00000028 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 4.0 total cpu time spent up to now is 360.0 secs total energy = -500.95550215 Ry Harris-Foulkes estimate = -500.95550223 Ry estimated scf accuracy < 0.00000028 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 368.9 secs total energy = -500.95550213 Ry Harris-Foulkes estimate = -500.95550217 Ry estimated scf accuracy < 0.00000009 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 387.3 secs total energy = -500.95550216 Ry Harris-Foulkes estimate = -500.95550223 Ry estimated scf accuracy < 0.00000020 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.4 total cpu time spent up to now is 398.5 secs total energy = -500.95550215 Ry Harris-Foulkes estimate = -500.95550217 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-11, avg # of iterations = 3.9 total cpu time spent up to now is 414.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6097 PWs) bands (ev): -22.5107 -22.5107 -20.4481 -20.4481 -17.9379 -17.9379 -17.9202 -17.9202 -15.0862 -15.0862 -15.0685 -15.0685 -14.0022 -14.0022 -12.9417 -12.9417 -6.6757 -6.6757 -5.1496 -5.1496 -5.1445 -5.1445 -4.7555 -4.7555 -4.5767 -4.5767 -4.3745 -4.3745 -3.9660 -3.9660 -3.9550 -3.9550 -3.7290 -3.7290 -3.6811 -3.6811 -3.5056 -3.5056 -3.3002 -3.3002 -2.8374 -2.8374 -2.8231 -2.8231 -2.6400 -2.6400 -1.8579 -1.8579 -1.6002 -1.6002 -1.5646 -1.5646 -0.3502 -0.3502 -0.3005 -0.3005 0.3160 0.3160 0.3270 0.3270 0.8242 0.8242 1.0647 1.0647 1.0867 1.0867 1.5520 1.5520 1.6820 1.6820 3.1187 3.1187 3.1369 3.1369 4.2797 4.2797 4.2888 4.2888 4.3078 4.3078 4.8459 4.8459 4.8714 4.8714 5.0473 5.0473 8.7056 8.7056 11.1655 11.1655 11.4264 11.4264 11.5900 11.5900 12.2768 12.2768 13.1020 13.1020 13.3131 13.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2485 0.2485 0.0000 0.0000 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 0.2188 ( 6140 PWs) bands (ev): -22.5106 -22.5106 -20.4482 -20.4482 -17.9379 -17.9379 -17.9202 -17.9202 -15.0862 -15.0862 -15.0685 -15.0685 -13.9996 -13.9996 -12.9479 -12.9479 -6.6669 -6.6669 -5.1458 -5.1458 -5.1427 -5.1423 -4.6357 -4.6357 -4.5756 -4.5747 -4.3984 -4.3984 -3.9653 -3.9643 -3.9643 -3.9641 -3.8103 -3.8103 -3.6895 -3.6873 -3.5166 -3.5166 -3.3161 -3.3161 -2.8296 -2.8296 -2.8293 -2.8293 -2.5842 -2.5842 -1.9790 -1.9790 -1.5998 -1.5989 -1.5677 -1.5677 -0.3286 -0.3286 -0.2769 -0.2764 0.3161 0.3161 0.3257 0.3259 0.9073 0.9073 1.0644 1.0645 1.0866 1.0866 1.4987 1.4987 1.5521 1.5521 3.0782 3.0782 3.0968 3.0973 4.2217 4.2217 4.2443 4.2445 4.7399 4.7399 4.9531 4.9531 4.9742 4.9742 5.0475 5.0475 8.2725 8.2725 11.0222 11.0222 11.2805 11.2805 11.5145 11.5154 12.3377 12.3377 13.1975 13.1975 13.5312 13.5312 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 0.9970 0.9970 0.9862 0.9862 0.2467 0.2467 0.0000 0.0000 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 ( 6088 PWs) bands (ev): -22.4970 -22.4968 -20.4414 -20.4413 -17.9687 -17.9680 -17.9263 -17.9262 -15.1074 -15.1066 -15.0775 -15.0774 -13.9906 -13.9901 -12.9449 -12.9447 -6.4519 -6.4356 -5.3729 -5.3569 -5.1729 -5.1293 -4.7441 -4.7386 -4.5453 -4.5292 -4.3911 -4.3641 -4.1057 -4.0818 -4.0003 -3.9704 -3.8342 -3.8142 -3.5107 -3.4489 -3.3298 -3.2212 -3.2079 -3.1400 -2.9008 -2.8310 -2.7460 -2.6816 -2.5203 -2.5138 -1.9630 -1.9457 -1.7670 -1.7361 -1.6558 -1.6425 -0.4798 -0.4290 -0.2909 -0.2591 0.0784 0.0791 0.2650 0.2688 0.8376 0.8399 1.0438 1.0473 1.0734 1.0809 1.5082 1.5089 1.7352 1.7402 2.9046 2.9075 3.0554 3.0568 4.2319 4.2320 4.2805 4.2811 4.7054 4.7151 4.8301 4.8349 4.8569 4.8589 4.9769 4.9800 8.8051 8.8121 10.4473 10.6537 11.4226 11.5012 11.7195 11.7789 12.3195 12.4264 13.3853 13.3893 13.6789 13.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9832 0.9791 0.0000 0.0000 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 0.2188 ( 6110 PWs) bands (ev): -22.4970 -22.4967 -20.4414 -20.4413 -17.9687 -17.9680 -17.9263 -17.9262 -15.1075 -15.1068 -15.0776 -15.0774 -13.9889 -13.9884 -12.9493 -12.9491 -6.4493 -6.4328 -5.3710 -5.3599 -5.1709 -5.1306 -4.7070 -4.6982 -4.5652 -4.4929 -4.3951 -4.3247 -4.0967 -4.0167 -3.9395 -3.9098 -3.8672 -3.8396 -3.5253 -3.4949 -3.3639 -3.2815 -3.2166 -3.1454 -2.8999 -2.8263 -2.7343 -2.6831 -2.5268 -2.5114 -2.1483 -2.0947 -1.7187 -1.6970 -1.6434 -1.6363 -0.5143 -0.4693 -0.3030 -0.2710 0.0363 0.0365 0.2749 0.2783 0.8741 0.8743 1.0594 1.0686 1.1783 1.1870 1.5078 1.5087 1.6155 1.6174 2.8948 2.9001 3.0764 3.0779 4.1621 4.1626 4.2567 4.2570 4.8837 4.8893 4.9055 4.9072 4.9479 4.9534 5.1340 5.1492 8.4597 8.4658 10.0574 10.2178 11.3586 11.4011 11.8673 11.9145 12.5378 12.6483 13.3453 13.3686 13.5471 13.5978 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 0.9999 0.9999 0.9980 0.9970 0.0006 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 k = 0.0000 0.4619-0.0000 ( 6090 PWs) bands (ev): -22.4743 -22.4742 -20.4303 -20.4302 -18.0276 -18.0272 -17.9260 -17.9259 -15.1483 -15.1479 -15.0839 -15.0838 -13.9719 -13.9716 -12.9497 -12.9495 -6.0872 -6.0703 -5.5000 -5.4916 -5.1964 -5.1716 -4.8023 -4.7704 -4.4953 -4.4835 -4.4424 -4.3973 -4.1584 -4.1337 -4.0920 -4.0450 -3.7891 -3.7772 -3.3137 -3.2555 -3.1348 -3.1053 -2.9509 -2.9040 -2.8213 -2.7521 -2.6636 -2.5988 -2.5116 -2.4999 -2.2259 -2.2218 -1.7876 -1.7831 -1.6875 -1.6634 -0.7783 -0.7236 -0.2692 -0.2552 -0.2251 -0.2103 0.1542 0.1560 0.6679 0.6750 1.0890 1.0952 1.1561 1.1578 1.4786 1.4802 1.7979 1.7982 2.5858 2.5880 2.9342 2.9353 4.1546 4.1558 4.2405 4.2410 4.6933 4.6960 4.7093 4.7097 5.0345 5.0347 5.5590 5.5709 8.6920 8.6944 10.3533 10.5141 11.1774 11.2807 11.5261 11.5365 12.5226 12.6022 13.5961 13.6150 14.0237 14.0272 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 0.4594 0.4550 0.0000 0.0000 0.0000 0.0000 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 0.2188 ( 6101 PWs) bands (ev): -22.4743 -22.4742 -20.4302 -20.4301 -18.0277 -18.0272 -17.9260 -17.9260 -15.1485 -15.1481 -15.0839 -15.0839 -13.9715 -13.9712 -12.9521 -12.9520 -6.0922 -6.0758 -5.4978 -5.4892 -5.1954 -5.1740 -4.8159 -4.7713 -4.5026 -4.4470 -4.3893 -4.3796 -4.1216 -4.0911 -4.0153 -3.9952 -3.7672 -3.7453 -3.3242 -3.3165 -3.1096 -3.0977 -2.9899 -2.9620 -2.8124 -2.7471 -2.6365 -2.6319 -2.5355 -2.5080 -2.3171 -2.3062 -1.8150 -1.8046 -1.7630 -1.7467 -0.8110 -0.7594 -0.2773 -0.2720 -0.2459 -0.2337 0.1578 0.1605 0.6434 0.6481 1.0750 1.0803 1.3459 1.3482 1.4778 1.4800 1.7322 1.7387 2.6298 2.6320 2.9872 2.9890 4.1639 4.1641 4.2499 4.2515 4.7142 4.7176 4.7285 4.7291 4.9679 4.9691 5.8481 5.8668 8.5703 8.5709 9.7213 9.8289 11.2879 11.3226 11.4556 11.4663 12.6922 12.7885 13.7325 13.7538 14.2336 14.2570 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 0.9913 0.9905 0.0000 0.0000 0.0000 0.0000 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 ( 6124 PWs) bands (ev): -22.4788 -22.4784 -20.4325 -20.4323 -18.0150 -18.0056 -17.9371 -17.9269 -15.1433 -15.1327 -15.0902 -15.0798 -13.9755 -13.9751 -12.9487 -12.9485 -6.1188 -6.0942 -5.6521 -5.5124 -5.1665 -5.0256 -4.7821 -4.7718 -4.5868 -4.5391 -4.3848 -4.2951 -4.2177 -4.1499 -4.0173 -3.9836 -3.8813 -3.7637 -3.3935 -3.2571 -3.1823 -3.1361 -3.0320 -2.9465 -2.8419 -2.7463 -2.6958 -2.6607 -2.4837 -2.4562 -2.2215 -2.1706 -1.8575 -1.7774 -1.6318 -1.6041 -0.6019 -0.5366 -0.3749 -0.2943 -0.1433 -0.1297 0.1544 0.1579 0.7398 0.7502 0.9743 0.9806 1.2015 1.2122 1.4167 1.4304 1.8017 1.8029 2.6307 2.6386 2.9819 2.9864 4.1532 4.1591 4.2578 4.2690 4.6743 4.6785 4.7880 4.7978 4.9703 4.9757 5.3962 5.4112 8.8092 8.8176 10.2941 10.5395 10.7776 10.7974 12.0266 12.2655 12.5831 12.6172 13.7597 13.7653 13.8196 13.8790 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 0.9896 0.9846 0.0000 0.0000 0.0000 0.0000 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 0.2188 ( 6098 PWs) bands (ev): -22.4788 -22.4784 -20.4324 -20.4322 -18.0151 -18.0056 -17.9371 -17.9269 -15.1435 -15.1328 -15.0902 -15.0798 -13.9748 -13.9744 -12.9518 -12.9516 -6.1187 -6.0941 -5.6540 -5.5139 -5.1628 -5.0126 -4.7356 -4.6998 -4.6126 -4.5369 -4.3854 -4.2875 -4.2239 -4.1552 -4.0186 -3.9992 -3.7416 -3.6653 -3.4425 -3.3259 -3.1710 -3.1373 -3.0331 -2.9817 -2.8589 -2.7525 -2.7079 -2.6665 -2.4640 -2.4291 -2.2579 -2.2218 -1.9597 -1.9334 -1.6654 -1.6212 -0.6190 -0.5645 -0.3673 -0.2941 -0.1679 -0.1630 0.1640 0.1690 0.7272 0.7370 0.9808 0.9870 1.3335 1.3425 1.4359 1.4519 1.7175 1.7217 2.6613 2.6710 3.0214 3.0259 4.1666 4.1734 4.2505 4.2620 4.7089 4.7139 4.7781 4.7857 4.9487 4.9526 5.7011 5.7212 8.6598 8.6810 9.6899 9.8724 10.7033 10.7305 12.2926 12.5655 12.6904 12.7597 13.7356 13.7428 13.9206 14.0058 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 0.9979 0.9971 0.0000 0.0000 0.0000 0.0000 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 ( 6094 PWs) bands (ev): -22.4674 -22.4670 -20.4268 -20.4267 -18.0405 -18.0285 -17.9438 -17.9307 -15.1639 -15.1503 -15.0961 -15.0828 -13.9662 -13.9661 -12.9509 -12.9508 -5.9399 -5.8849 -5.6829 -5.5842 -5.0956 -5.0081 -4.8891 -4.8442 -4.6893 -4.4544 -4.2888 -4.2715 -4.1610 -4.0713 -4.0109 -3.9604 -3.8861 -3.8346 -3.4256 -3.3091 -3.2120 -3.0818 -3.0166 -2.9282 -2.7696 -2.7066 -2.6594 -2.5615 -2.5242 -2.5033 -2.3868 -2.3284 -1.6581 -1.5844 -1.5726 -1.5458 -0.7281 -0.6859 -0.4342 -0.3684 -0.2428 -0.2322 0.0435 0.0457 0.6725 0.6871 0.9378 0.9414 1.3009 1.3112 1.3537 1.3733 1.8375 1.8407 2.4695 2.4797 2.9438 2.9494 4.0612 4.0665 4.3111 4.3256 4.6057 4.6153 4.7036 4.7134 4.9884 4.9930 5.8467 5.8520 8.7351 8.7453 10.1398 10.2487 10.6969 10.7836 12.1295 12.3545 12.7610 12.8607 13.4240 13.4812 14.0642 14.1006 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 0.9618 0.9473 0.0000 0.0000 0.0000 0.0000 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 0.2188 ( 6082 PWs) bands (ev): -22.4674 -22.4670 -20.4267 -20.4266 -18.0405 -18.0286 -17.9438 -17.9307 -15.1640 -15.1504 -15.0961 -15.0829 -13.9661 -13.9660 -12.9534 -12.9533 -5.9409 -5.8856 -5.6802 -5.5815 -5.0878 -4.9834 -4.8124 -4.7864 -4.7083 -4.4629 -4.2835 -4.2558 -4.1899 -4.0906 -3.9849 -3.9390 -3.8876 -3.8409 -3.4444 -3.2995 -3.2308 -3.1233 -3.0028 -2.8372 -2.7761 -2.6924 -2.6582 -2.5604 -2.5393 -2.5148 -2.3340 -2.2575 -1.9189 -1.9136 -1.6242 -1.5364 -0.7101 -0.6607 -0.4142 -0.3709 -0.2428 -0.2278 0.0658 0.0741 0.6297 0.6452 0.9359 0.9418 1.3435 1.3609 1.4628 1.4690 1.7590 1.7620 2.5124 2.5235 3.0020 3.0063 4.1064 4.1140 4.3272 4.3444 4.6251 4.6320 4.6902 4.7021 4.9209 4.9253 6.1123 6.1185 8.6808 8.6924 9.8723 9.9015 10.1890 10.2764 12.2559 12.5123 12.8321 12.9527 13.9660 14.0017 14.1692 14.2115 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 0.9997 0.9996 0.0000 0.0000 0.0000 0.0000 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 0.2188 ( 6110 PWs) bands (ev): -22.4970 -22.4967 -20.4414 -20.4413 -17.9687 -17.9680 -17.9263 -17.9262 -15.1075 -15.1067 -15.0776 -15.0774 -13.9889 -13.9883 -12.9495 -12.9493 -6.4473 -6.4308 -5.3714 -5.3555 -5.1688 -5.1271 -4.6507 -4.6428 -4.5715 -4.5648 -4.3757 -4.3622 -4.1256 -4.0817 -3.9965 -3.9760 -3.8151 -3.7659 -3.5244 -3.4855 -3.3499 -3.2457 -3.2190 -3.1523 -2.9052 -2.8255 -2.7454 -2.6786 -2.5104 -2.4954 -2.0992 -2.0458 -1.7814 -1.7749 -1.6548 -1.6347 -0.5012 -0.4522 -0.2776 -0.2449 0.0482 0.0507 0.2682 0.2706 0.8838 0.8875 1.0657 1.0761 1.1306 1.1358 1.5098 1.5104 1.6154 1.6193 2.9331 2.9392 3.0263 3.0270 4.2064 4.2079 4.2304 4.2314 4.8149 4.8162 4.9012 4.9023 5.0183 5.0184 5.1368 5.1507 8.4615 8.4702 10.0354 10.1965 11.3952 11.4364 11.9572 12.0552 12.3844 12.4154 13.3522 13.3647 13.7134 13.7234 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 0.9999 0.9999 0.7365 0.7352 0.0005 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 k = 0.0000-0.4619 0.2188 ( 6101 PWs) bands (ev): -22.4743 -22.4742 -20.4302 -20.4301 -18.0276 -18.0272 -17.9260 -17.9260 -15.1485 -15.1480 -15.0839 -15.0839 -13.9715 -13.9712 -12.9525 -12.9524 -6.0894 -6.0725 -5.4939 -5.4840 -5.1945 -5.1712 -4.7379 -4.7078 -4.5079 -4.5000 -4.4082 -4.3920 -4.1870 -4.1586 -4.0982 -4.0442 -3.7151 -3.7127 -3.3349 -3.2658 -3.1299 -3.1038 -2.9521 -2.8735 -2.8228 -2.7570 -2.6744 -2.6087 -2.5195 -2.5188 -2.2214 -2.1833 -1.9487 -1.9289 -1.7804 -1.7739 -0.7636 -0.7072 -0.2713 -0.2552 -0.2318 -0.2155 0.1604 0.1617 0.6369 0.6443 1.0776 1.0840 1.3051 1.3068 1.4791 1.4803 1.7333 1.7341 2.6455 2.6493 2.9613 2.9616 4.2116 4.2119 4.2309 4.2330 4.6592 4.6601 4.7187 4.7210 5.0146 5.0151 5.8591 5.8719 8.5591 8.5722 9.6911 9.8208 11.2945 11.3965 11.4917 11.4948 12.7139 12.7587 13.7324 13.7471 14.0705 14.0729 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 0.7857 0.7800 0.0000 0.0000 0.0000 0.0000 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 5.0323 ev ! total energy = -500.95550217 Ry Harris-Foulkes estimate = -500.95550217 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -301.57304576 Ry hartree contribution = 202.49549089 Ry xc contribution = -118.09446882 Ry ewald contribution = -283.78306801 Ry smearing contrib. (-TS) = -0.00041048 Ry convergence has been achieved in 26 iterations Writing output data file CdSO4.save init_run : 10.61s CPU 23.98s WALL ( 1 calls) electrons : 352.43s CPU 360.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 4.71s WALL ( 1 calls) potinit : 0.70s CPU 2.76s WALL ( 1 calls) Called by electrons: c_bands : 278.18s CPU 281.98s WALL ( 26 calls) sum_band : 47.23s CPU 48.27s WALL ( 26 calls) v_of_rho : 1.05s CPU 2.25s WALL ( 27 calls) v_h : 0.07s CPU 0.10s WALL ( 27 calls) v_xc : 0.98s CPU 1.58s WALL ( 27 calls) newd : 25.62s CPU 26.02s WALL ( 27 calls) mix_rho : 0.80s CPU 2.13s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.41s WALL ( 636 calls) cegterg : 271.89s CPU 275.32s WALL ( 312 calls) Called by sum_band: sum_band:bec : 3.36s CPU 3.37s WALL ( 312 calls) addusdens : 12.46s CPU 12.52s WALL ( 26 calls) Called by *egterg: h_psi : 117.02s CPU 118.62s WALL ( 1396 calls) s_psi : 15.34s CPU 15.53s WALL ( 1396 calls) g_psi : 0.19s CPU 0.19s WALL ( 1072 calls) cdiaghg : 97.56s CPU 98.08s WALL ( 1384 calls) cegterg:over : 19.30s CPU 19.11s WALL ( 1072 calls) cegterg:upda : 5.39s CPU 5.56s WALL ( 1072 calls) cegterg:last : 2.86s CPU 2.90s WALL ( 320 calls) Called by h_psi: h_psi:vloc : 85.62s CPU 86.66s WALL ( 1396 calls) h_psi:vnl : 31.20s CPU 31.70s WALL ( 1396 calls) add_vuspsi : 12.23s CPU 12.71s WALL ( 1396 calls) General routines calbec : 25.92s CPU 25.92s WALL ( 1708 calls) fft : 2.20s CPU 3.79s WALL ( 821 calls) ffts : 0.17s CPU 0.17s WALL ( 212 calls) fftw : 89.35s CPU 90.56s WALL ( 384964 calls) interpolate : 0.66s CPU 0.71s WALL ( 212 calls) Parallel routines fft_scatter : 51.25s CPU 51.47s WALL ( 385997 calls) PWSCF : 6m10.63s CPU 7m 4.95s WALL This run was terminated on: 7:32:29 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=