Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:34: 2 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 69 57 15 3383 2541 359 Max 70 58 16 3388 2572 366 Sum 4993 4153 1135 243841 184063 26105 bravais-lattice index = 14 lattice parameter (alat) = 13.7194 a.u. unit-cell volume = 1903.6577 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 386.0000 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)= 13.719411 celldm(2)= 1.000000 celldm(3)= 0.851240 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 0.851240 ) 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 1.174757 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 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 Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2936893), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5873786), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2936893), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5873786), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2936893), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5873786), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2936893), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5873786), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2936893), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 243841 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 184063 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 660, 96) NL pseudopotentials 1.79 Mb ( 330, 356) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3388) G-vector shells 0.01 Mb ( 1625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 660, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.04 Mb ( 356, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.92173, renormalised to 80.00000 Starting wfc are 88 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 5.4 secs per-process dynamical memory: 117.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 3.9 total cpu time spent up to now is 23.7 secs total energy = -541.26046653 Ry Harris-Foulkes estimate = -541.51398877 Ry estimated scf accuracy < 0.38226706 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 3.5 total cpu time spent up to now is 33.9 secs total energy = -541.36048593 Ry Harris-Foulkes estimate = -541.40330904 Ry estimated scf accuracy < 0.07766643 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 3.5 total cpu time spent up to now is 43.2 secs total energy = -541.37872219 Ry Harris-Foulkes estimate = -541.37967956 Ry estimated scf accuracy < 0.00332719 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 8.2 total cpu time spent up to now is 56.4 secs total energy = -541.37956503 Ry Harris-Foulkes estimate = -541.37978843 Ry estimated scf accuracy < 0.00070895 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.4 secs total energy = -541.37975859 Ry Harris-Foulkes estimate = -541.37976943 Ry estimated scf accuracy < 0.00005121 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.9 total cpu time spent up to now is 74.3 secs total energy = -541.37977446 Ry Harris-Foulkes estimate = -541.37977357 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 87.0 secs total energy = -541.37977534 Ry Harris-Foulkes estimate = -541.37977535 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 95.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23115 PWs) bands (ev): -71.0911 -71.0911 -71.0896 -71.0896 -38.0508 -38.0508 -38.0437 -38.0437 -37.7704 -37.7704 -37.7561 -37.7561 -37.7546 -37.7546 -37.7531 -37.7531 -15.2238 -15.2238 -15.1948 -15.1948 -10.9599 -10.9599 -10.4941 -10.4941 -10.3993 -10.3993 -10.3988 -10.3988 -10.1958 -10.1958 -10.1957 -10.1957 -4.1069 -4.1069 -3.9765 -3.9765 -2.7908 -2.7908 -2.7677 -2.7677 -2.5860 -2.5860 -2.5215 -2.5215 -0.9483 -0.9483 -0.3137 -0.3137 -0.2734 -0.2734 0.5875 0.5875 0.5924 0.5924 0.9187 0.9187 0.9425 0.9425 1.0862 1.0862 1.1323 1.1323 1.6777 1.6777 1.6841 1.6841 1.9045 1.9045 2.0151 2.0151 2.0348 2.0348 2.1182 2.1182 2.2184 2.2184 2.3049 2.3049 2.4480 2.4480 7.8474 7.8474 9.2028 9.2028 9.3116 9.3116 9.3493 9.3493 9.4047 9.4047 9.4233 9.4233 9.4549 9.4549 9.5402 9.5402 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 0.0000 0.0000 0.0000 0.0000 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 0.2937 ( 22953 PWs) bands (ev): -71.0909 -71.0909 -71.0898 -71.0898 -38.0496 -38.0496 -38.0446 -38.0446 -37.7681 -37.7681 -37.7569 -37.7569 -37.7556 -37.7556 -37.7535 -37.7535 -15.2184 -15.2184 -15.1980 -15.1980 -10.9008 -10.9008 -10.5729 -10.5729 -10.3694 -10.3694 -10.3690 -10.3690 -10.2254 -10.2254 -10.2253 -10.2253 -4.0911 -4.0911 -4.0026 -4.0026 -2.7856 -2.7856 -2.7185 -2.7185 -2.6375 -2.6375 -2.5772 -2.5772 -0.8144 -0.8144 -0.6333 -0.6333 0.2437 0.2437 0.5783 0.5783 0.6215 0.6215 0.7880 0.7880 0.7953 0.7953 1.2929 1.2929 1.2974 1.2974 1.5795 1.5795 1.7271 1.7271 1.7328 1.7328 1.9776 1.9776 2.0513 2.0513 2.1436 2.1436 2.2146 2.2146 2.3162 2.3162 2.3624 2.3624 8.4646 8.4646 8.8346 8.8346 8.8411 8.8411 8.8463 8.8463 9.4046 9.4046 9.4356 9.4356 9.6618 9.6618 9.7681 9.7681 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5874 ( 23074 PWs) bands (ev): -71.0904 -71.0904 -71.0903 -71.0903 -38.0471 -38.0471 -38.0471 -38.0471 -37.7627 -37.7627 -37.7626 -37.7626 -37.7546 -37.7546 -37.7546 -37.7546 -15.2072 -15.2072 -15.2072 -15.2072 -10.7467 -10.7467 -10.7467 -10.7467 -10.2972 -10.2972 -10.2972 -10.2972 -10.2970 -10.2970 -10.2970 -10.2970 -4.0525 -4.0525 -4.0525 -4.0525 -2.7344 -2.7344 -2.7344 -2.7344 -2.6522 -2.6522 -2.6522 -2.6522 -0.6771 -0.6771 -0.6771 -0.6771 0.6191 0.6191 0.6191 0.6191 0.6745 0.6745 0.6745 0.6745 0.8229 0.8229 0.8229 0.8229 1.6018 1.6018 1.6018 1.6018 1.6271 1.6271 1.6271 1.6271 2.1387 2.1387 2.1387 2.1387 2.1682 2.1682 2.1682 2.1682 2.2444 2.2444 2.2444 2.2444 9.0282 9.0282 9.0282 9.0282 9.0322 9.0322 9.0322 9.0322 9.1005 9.1005 9.1005 9.1005 9.6535 9.6535 9.6535 9.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 23028 PWs) bands (ev): -71.0911 -71.0911 -71.0896 -71.0896 -38.0508 -38.0508 -38.0437 -38.0437 -37.7704 -37.7704 -37.7560 -37.7560 -37.7546 -37.7546 -37.7531 -37.7531 -15.2188 -15.2188 -15.1974 -15.1974 -10.9511 -10.9511 -10.4746 -10.4746 -10.4248 -10.4248 -10.4045 -10.4045 -10.2235 -10.2235 -10.1932 -10.1932 -4.0619 -4.0619 -3.9676 -3.9676 -2.7222 -2.7222 -2.6803 -2.6803 -2.5533 -2.5533 -2.5218 -2.5218 -0.7889 -0.7889 -0.3992 -0.3992 -0.1247 -0.1247 0.5703 0.5703 0.6250 0.6250 0.8066 0.8066 0.9211 0.9211 0.9759 0.9759 1.1250 1.1250 1.7065 1.7065 1.7161 1.7161 1.7582 1.7582 1.7757 1.7757 1.8799 1.8799 2.0069 2.0069 2.0605 2.0605 2.2021 2.2021 2.3606 2.3606 8.3773 8.3773 9.3096 9.3096 9.4942 9.4942 9.5494 9.5494 9.6907 9.6907 9.8159 9.8159 9.8624 9.8624 9.9274 9.9274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2937 ( 23043 PWs) bands (ev): -71.0909 -71.0909 -71.0898 -71.0898 -38.0496 -38.0496 -38.0447 -38.0447 -37.7681 -37.7681 -37.7570 -37.7570 -37.7556 -37.7556 -37.7535 -37.7535 -15.2146 -15.2146 -15.1995 -15.1995 -10.8882 -10.8882 -10.5508 -10.5508 -10.3999 -10.3999 -10.3736 -10.3736 -10.2561 -10.2561 -10.2241 -10.2241 -4.0496 -4.0496 -3.9856 -3.9856 -2.7081 -2.7081 -2.6542 -2.6542 -2.6042 -2.6042 -2.5428 -2.5428 -0.6990 -0.6990 -0.5343 -0.5343 0.2394 0.2394 0.4722 0.4722 0.5767 0.5767 0.6829 0.6829 0.8232 0.8232 1.2408 1.2408 1.3203 1.3203 1.5122 1.5122 1.7081 1.7081 1.7439 1.7439 1.7955 1.7955 1.8575 1.8575 2.0169 2.0169 2.0560 2.0560 2.2225 2.2225 2.2767 2.2767 8.8336 8.8336 9.0445 9.0445 9.1721 9.1721 9.2131 9.2131 9.7395 9.7395 9.9629 9.9629 10.0589 10.0589 10.3200 10.3200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5874 ( 23012 PWs) bands (ev): -71.0904 -71.0904 -71.0903 -71.0903 -38.0471 -38.0471 -38.0470 -38.0470 -37.7626 -37.7626 -37.7626 -37.7626 -37.7546 -37.7546 -37.7546 -37.7546 -15.2060 -15.2060 -15.2060 -15.2060 -10.7271 -10.7271 -10.7271 -10.7271 -10.3308 -10.3308 -10.3308 -10.3308 -10.2988 -10.2988 -10.2988 -10.2988 -4.0207 -4.0207 -4.0207 -4.0207 -2.6729 -2.6729 -2.6729 -2.6729 -2.5986 -2.5986 -2.5986 -2.5986 -0.5799 -0.5799 -0.5799 -0.5799 0.4612 0.4612 0.4612 0.4612 0.6460 0.6460 0.6460 0.6460 0.8886 0.8886 0.8886 0.8886 1.5264 1.5264 1.5264 1.5264 1.6201 1.6201 1.6201 1.6201 1.9499 1.9499 1.9499 1.9499 2.0539 2.0539 2.0539 2.0539 2.1611 2.1611 2.1611 2.1611 9.2581 9.2581 9.2581 9.2581 9.3556 9.3556 9.3556 9.3556 9.4134 9.4134 9.4134 9.4134 10.0793 10.0793 10.0793 10.0793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22994 PWs) bands (ev): -71.0911 -71.0911 -71.0896 -71.0896 -38.0507 -38.0507 -38.0437 -38.0437 -37.7704 -37.7704 -37.7560 -37.7560 -37.7545 -37.7545 -37.7531 -37.7531 -15.2115 -15.2115 -15.2022 -15.2022 -10.9413 -10.9413 -10.4764 -10.4764 -10.4207 -10.4207 -10.4097 -10.4097 -10.2606 -10.2606 -10.1909 -10.1909 -4.0057 -4.0057 -3.9706 -3.9706 -2.6512 -2.6512 -2.5638 -2.5638 -2.5386 -2.5386 -2.5204 -2.5204 -0.5940 -0.5940 -0.4800 -0.4800 0.0559 0.0559 0.5532 0.5532 0.6525 0.6525 0.7149 0.7149 0.7419 0.7419 1.0243 1.0243 1.1362 1.1362 1.4047 1.4047 1.5311 1.5311 1.6777 1.6777 1.7321 1.7321 1.7498 1.7498 1.8750 1.8750 2.0434 2.0434 2.1464 2.1464 2.2990 2.2990 9.2179 9.2179 9.2428 9.2428 9.4694 9.4694 9.6867 9.6867 9.8602 9.8602 10.2510 10.2510 10.6597 10.6597 10.7130 10.7130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2937 ( 23004 PWs) bands (ev): -71.0909 -71.0909 -71.0898 -71.0898 -38.0496 -38.0496 -38.0446 -38.0446 -37.7681 -37.7681 -37.7570 -37.7570 -37.7556 -37.7556 -37.7535 -37.7535 -15.2091 -15.2091 -15.2025 -15.2025 -10.8738 -10.8738 -10.5260 -10.5260 -10.4271 -10.4271 -10.3778 -10.3778 -10.2946 -10.2946 -10.2230 -10.2230 -4.0007 -4.0007 -3.9765 -3.9765 -2.6426 -2.6426 -2.5918 -2.5918 -2.5318 -2.5318 -2.5191 -2.5191 -0.5651 -0.5651 -0.4255 -0.4255 0.2477 0.2477 0.3178 0.3178 0.5541 0.5541 0.6264 0.6264 0.8519 0.8519 1.2135 1.2135 1.3197 1.3197 1.3638 1.3638 1.4632 1.4632 1.6732 1.6732 1.7290 1.7290 1.8212 1.8212 1.8764 1.8764 1.9237 1.9237 2.1714 2.1714 2.2170 2.2170 9.2045 9.2045 9.3666 9.3666 9.7352 9.7352 9.7988 9.7988 9.9453 9.9453 10.1368 10.1368 10.4051 10.4051 10.6030 10.6031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5874 ( 22964 PWs) bands (ev): -71.0904 -71.0904 -71.0903 -71.0903 -38.0470 -38.0470 -38.0470 -38.0470 -37.7626 -37.7626 -37.7626 -37.7626 -37.7545 -37.7545 -37.7545 -37.7545 -15.2048 -15.2048 -15.2048 -15.2048 -10.7038 -10.7038 -10.7038 -10.7038 -10.3683 -10.3683 -10.3682 -10.3682 -10.3005 -10.3005 -10.3005 -10.3005 -3.9892 -3.9892 -3.9892 -3.9892 -2.6243 -2.6243 -2.6243 -2.6243 -2.5234 -2.5234 -2.5234 -2.5234 -0.4712 -0.4712 -0.4712 -0.4712 0.3090 0.3090 0.3090 0.3090 0.6397 0.6397 0.6397 0.6397 0.9582 0.9582 0.9582 0.9582 1.3558 1.3558 1.3558 1.3558 1.6279 1.6279 1.6279 1.6279 1.7728 1.7728 1.7728 1.7728 1.9376 1.9376 1.9376 1.9376 2.1168 2.1168 2.1168 2.1168 9.5491 9.5491 9.5491 9.5491 9.7124 9.7124 9.7124 9.7124 10.0082 10.0082 10.0082 10.0082 10.0346 10.0346 10.0346 10.0346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 22976 PWs) bands (ev): -71.0911 -71.0911 -71.0895 -71.0895 -38.0507 -38.0507 -38.0437 -38.0437 -37.7703 -37.7703 -37.7560 -37.7560 -37.7545 -37.7545 -37.7530 -37.7530 -15.2116 -15.2116 -15.2021 -15.2021 -10.9410 -10.9410 -10.4506 -10.4506 -10.4500 -10.4500 -10.4166 -10.4166 -10.2364 -10.2364 -10.2049 -10.2049 -4.0079 -4.0079 -3.9678 -3.9678 -2.6418 -2.6418 -2.5753 -2.5753 -2.5413 -2.5413 -2.5194 -2.5194 -0.5887 -0.5887 -0.4831 -0.4831 0.0773 0.0773 0.5794 0.5794 0.6300 0.6300 0.7009 0.7009 0.7339 0.7339 0.9958 0.9958 1.0198 1.0198 1.5558 1.5558 1.6315 1.6315 1.7215 1.7215 1.7395 1.7395 1.7502 1.7502 1.8583 1.8583 1.9936 1.9936 2.0896 2.0896 2.2501 2.2501 9.0791 9.0791 9.1509 9.1509 9.9244 9.9244 9.9503 9.9503 10.1801 10.1802 10.2044 10.2044 10.3316 10.3316 10.4926 10.4926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2937 ( 22980 PWs) bands (ev): -71.0909 -71.0909 -71.0898 -71.0898 -38.0496 -38.0496 -38.0446 -38.0446 -37.7681 -37.7681 -37.7569 -37.7569 -37.7556 -37.7556 -37.7535 -37.7535 -15.2092 -15.2092 -15.2025 -15.2025 -10.8734 -10.8734 -10.5216 -10.5216 -10.4259 -10.4259 -10.3990 -10.3990 -10.2669 -10.2669 -10.2356 -10.2356 -4.0019 -4.0019 -3.9745 -3.9745 -2.6298 -2.6298 -2.5815 -2.5815 -2.5577 -2.5577 -2.5218 -2.5218 -0.5545 -0.5545 -0.4250 -0.4250 0.2656 0.2656 0.3535 0.3535 0.4860 0.4860 0.6143 0.6143 0.8053 0.8053 1.2146 1.2146 1.2819 1.2819 1.4804 1.4804 1.5686 1.5686 1.6985 1.6985 1.7215 1.7215 1.7548 1.7548 1.8413 1.8413 2.0040 2.0040 2.1026 2.1026 2.1592 2.1592 9.2752 9.2752 9.3865 9.3865 9.5736 9.5736 9.8262 9.8262 10.1795 10.1795 10.3442 10.3442 10.4138 10.4138 10.4679 10.4679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5874 ( 23012 PWs) bands (ev): -71.0904 -71.0904 -71.0903 -71.0903 -38.0471 -38.0471 -38.0471 -38.0471 -37.7626 -37.7626 -37.7626 -37.7626 -37.7546 -37.7546 -37.7546 -37.7546 -15.2048 -15.2048 -15.2048 -15.2048 -10.7032 -10.7032 -10.7027 -10.7027 -10.3739 -10.3739 -10.3734 -10.3734 -10.2960 -10.2960 -10.2959 -10.2959 -3.9919 -3.9919 -3.9854 -3.9854 -2.6204 -2.6204 -2.5984 -2.5984 -2.5460 -2.5460 -2.5375 -2.5375 -0.4686 -0.4686 -0.4637 -0.4637 0.3516 0.3516 0.3620 0.3620 0.5362 0.5362 0.5806 0.5806 0.9471 0.9471 0.9560 0.9560 1.4251 1.4251 1.4285 1.4285 1.6279 1.6279 1.6387 1.6387 1.7799 1.7799 1.8042 1.8042 1.9454 1.9454 1.9475 1.9475 2.0342 2.0342 2.0546 2.0546 9.5148 9.5148 9.5347 9.5347 9.7328 9.7328 9.7450 9.7450 9.9673 9.9673 9.9725 9.9725 10.4013 10.4013 10.4036 10.4036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2937 ( 23043 PWs) bands (ev): -71.0909 -71.0909 -71.0898 -71.0898 -38.0496 -38.0496 -38.0447 -38.0447 -37.7681 -37.7681 -37.7570 -37.7570 -37.7556 -37.7556 -37.7535 -37.7535 -15.2146 -15.2146 -15.1995 -15.1995 -10.8882 -10.8882 -10.5508 -10.5508 -10.3999 -10.3999 -10.3736 -10.3736 -10.2561 -10.2561 -10.2241 -10.2241 -4.0496 -4.0496 -3.9856 -3.9856 -2.7081 -2.7081 -2.6542 -2.6542 -2.6042 -2.6042 -2.5428 -2.5428 -0.6990 -0.6990 -0.5343 -0.5343 0.2394 0.2394 0.4722 0.4722 0.5767 0.5767 0.6829 0.6829 0.8232 0.8232 1.2408 1.2408 1.3203 1.3203 1.5122 1.5122 1.7081 1.7081 1.7439 1.7439 1.7955 1.7955 1.8575 1.8575 2.0169 2.0169 2.0560 2.0560 2.2225 2.2225 2.2767 2.2767 8.8336 8.8336 9.0445 9.0445 9.1721 9.1721 9.2131 9.2131 9.7395 9.7395 9.9629 9.9629 10.0589 10.0589 10.3199 10.3200 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 0.0000 0.0000 0.0000 0.0000 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 5.6240 ev ! total energy = -541.37977536 Ry Harris-Foulkes estimate = -541.37977535 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.49646361 Ry hartree contribution = 187.66582854 Ry xc contribution = -113.27222489 Ry ewald contribution = -282.27691540 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsMgCl3.save init_run : 3.10s CPU 3.26s WALL ( 1 calls) electrons : 89.07s CPU 89.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.32s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 76.26s CPU 76.84s WALL ( 9 calls) sum_band : 10.32s CPU 10.40s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.14s WALL ( 9 calls) newd : 2.47s CPU 2.49s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 247 calls) cegterg : 71.35s CPU 71.85s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.89s WALL ( 117 calls) addusdens : 0.52s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 46.24s CPU 46.80s WALL ( 608 calls) s_psi : 2.92s CPU 2.92s WALL ( 608 calls) g_psi : 0.07s CPU 0.08s WALL ( 478 calls) cdiaghg : 14.98s CPU 15.10s WALL ( 582 calls) cegterg:over : 3.38s CPU 3.39s WALL ( 478 calls) cegterg:upda : 2.69s CPU 2.67s WALL ( 478 calls) cegterg:last : 0.93s CPU 0.89s WALL ( 117 calls) cdiaghg:chol : 0.64s CPU 0.65s WALL ( 582 calls) cdiaghg:inve : 0.41s CPU 0.49s WALL ( 582 calls) cdiaghg:para : 1.06s CPU 1.06s WALL ( 1164 calls) Called by h_psi: h_psi:vloc : 37.94s CPU 38.36s WALL ( 608 calls) h_psi:vnl : 8.23s CPU 8.34s WALL ( 608 calls) add_vuspsi : 4.35s CPU 4.43s WALL ( 608 calls) General routines calbec : 5.22s CPU 5.24s WALL ( 725 calls) fft : 0.34s CPU 0.35s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 42.74s CPU 43.12s WALL ( 150196 calls) interpolate : 0.11s CPU 0.13s WALL ( 72 calls) Parallel routines fft_scatter : 26.85s CPU 27.33s WALL ( 150541 calls) PWSCF : 1m39.18s CPU 1m42.45s WALL This run was terminated on: 6:35:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=