Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 9:47 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 36 processors 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 51 14 3073 1457 216 Max 85 52 15 3076 1481 220 Sum 3049 1867 517 110659 52873 7823 bravais-lattice index = 14 lattice parameter (alat) = 10.6888 a.u. unit-cell volume = 863.5275 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 59.0000 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)= 10.688836 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) Mg 10.00 24.30500 Mg( 1.00) W 14.00 183.84000 W( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 110659 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52873 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 380, 106) NL pseudopotentials 0.58 Mb ( 190, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3074) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 380, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.65 Mb ( 200, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 87.99644, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 75.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.1 secs total energy = -747.31715086 Ry Harris-Foulkes estimate = -750.88971684 Ry estimated scf accuracy < 4.52385183 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-03, avg # of iterations = 4.1 total cpu time spent up to now is 20.5 secs total energy = -745.95895094 Ry Harris-Foulkes estimate = -753.72770856 Ry estimated scf accuracy < 22.50026233 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.9 secs total energy = -749.92248835 Ry Harris-Foulkes estimate = -750.16357093 Ry estimated scf accuracy < 0.71159694 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.9 secs total energy = -749.94262734 Ry Harris-Foulkes estimate = -749.99636253 Ry estimated scf accuracy < 0.13023897 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -749.97871422 Ry Harris-Foulkes estimate = -749.98369071 Ry estimated scf accuracy < 0.01051724 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.0 total cpu time spent up to now is 49.5 secs total energy = -749.98072625 Ry Harris-Foulkes estimate = -749.98077400 Ry estimated scf accuracy < 0.00016947 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 4.7 total cpu time spent up to now is 59.7 secs total energy = -749.98096777 Ry Harris-Foulkes estimate = -749.98098397 Ry estimated scf accuracy < 0.00003585 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 66.4 secs total energy = -749.98097620 Ry Harris-Foulkes estimate = -749.98097984 Ry estimated scf accuracy < 0.00000920 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.1 total cpu time spent up to now is 72.6 secs total energy = -749.98097788 Ry Harris-Foulkes estimate = -749.98097788 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 4.9 total cpu time spent up to now is 83.7 secs total energy = -749.98097804 Ry Harris-Foulkes estimate = -749.98097805 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 3.1 total cpu time spent up to now is 91.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7432 -35.7432 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0168 -26.0168 -26.0168 -26.0168 -7.8464 -7.8464 -7.0737 -7.0737 -7.0737 -7.0737 -7.0667 -7.0667 -7.0667 -7.0667 -6.5027 -6.5027 -6.5027 -6.5027 -6.4966 -6.4966 -5.9144 -5.9144 -5.9144 -5.9144 -4.3035 -4.3035 -4.2860 -4.2860 -4.2860 -4.2860 -4.1814 -4.1814 -4.1814 -4.1814 -4.1053 -4.1053 4.0293 4.0293 4.5196 4.5196 4.5750 4.5750 4.7619 4.7619 4.7619 4.7619 4.8819 4.8819 5.9781 5.9781 5.9781 5.9781 6.0454 6.0454 6.5668 6.5668 6.5668 6.5668 8.7984 8.7984 8.7984 8.7984 8.8146 8.8146 8.9547 8.9547 9.2014 9.2014 9.2014 9.2014 9.8998 9.8998 9.9183 9.9183 9.9183 9.9183 12.4884 12.4884 12.4884 12.4884 12.5866 12.5866 15.5772 15.5772 15.6268 15.6268 17.2249 17.2249 17.2249 17.2249 18.1121 18.1121 18.1121 18.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 6591 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7432 -35.7432 -29.3572 -29.3572 -29.0700 -29.0700 -29.0700 -29.0700 -26.0169 -26.0169 -26.0168 -26.0168 -7.7384 -7.7384 -7.1126 -7.1126 -7.0679 -7.0679 -7.0196 -7.0196 -7.0107 -7.0107 -6.6256 -6.6256 -6.5062 -6.5062 -6.4397 -6.4397 -6.0191 -6.0191 -5.8878 -5.8878 -4.3135 -4.3135 -4.3026 -4.3026 -4.2815 -4.2815 -4.2211 -4.2211 -4.2084 -4.2084 -4.1468 -4.1468 3.4723 3.4723 3.7441 3.7441 4.8302 4.8302 4.9621 4.9621 5.0341 5.0341 5.6381 5.6381 5.6903 5.6903 6.1766 6.1766 6.5617 6.5617 6.9669 6.9669 6.9803 6.9803 8.4912 8.4912 8.5319 8.5319 8.8859 8.8859 8.8918 8.8918 9.0878 9.0878 9.1762 9.1762 9.7398 9.7398 9.7652 9.7652 9.8069 9.8069 12.6580 12.6580 12.7593 12.7593 12.8015 12.8015 14.9589 14.9589 15.2792 15.2792 16.6579 16.6579 17.0042 17.0042 17.0982 17.0982 17.4186 17.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 6598 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0168 -26.0168 -7.5253 -7.5253 -7.1288 -7.1288 -7.0103 -7.0103 -6.9912 -6.9912 -6.8884 -6.8884 -6.7669 -6.7669 -6.5584 -6.5584 -6.5118 -6.5118 -6.1546 -6.1546 -5.8412 -5.8412 -4.3242 -4.3242 -4.3237 -4.3237 -4.2934 -4.2934 -4.2827 -4.2827 -4.2611 -4.2611 -4.2024 -4.2024 2.9315 2.9315 3.3186 3.3186 5.0539 5.0539 5.1955 5.1955 5.6896 5.6896 5.6974 5.6974 5.7569 5.7569 6.5875 6.5875 6.9012 6.9012 7.0708 7.0708 7.6316 7.6316 8.2053 8.2053 8.3806 8.3806 9.1017 9.1017 9.1137 9.1137 9.2174 9.2174 9.2410 9.2410 9.3301 9.3301 9.3710 9.3710 9.5622 9.5622 12.7741 12.7741 13.1439 13.1439 13.1533 13.1533 13.7517 13.7517 14.6369 14.6369 15.9686 15.9686 16.0577 16.0577 16.6838 16.6838 16.7711 16.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 6591 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7432 -35.7432 -29.3572 -29.3572 -29.0700 -29.0700 -29.0700 -29.0700 -26.0169 -26.0169 -26.0168 -26.0168 -7.7384 -7.7384 -7.1126 -7.1126 -7.0679 -7.0679 -7.0196 -7.0196 -7.0107 -7.0107 -6.6256 -6.6256 -6.5062 -6.5062 -6.4397 -6.4397 -6.0191 -6.0191 -5.8878 -5.8878 -4.3135 -4.3135 -4.3026 -4.3026 -4.2815 -4.2815 -4.2211 -4.2211 -4.2084 -4.2084 -4.1468 -4.1468 3.4723 3.4723 3.7441 3.7441 4.8302 4.8302 4.9621 4.9621 5.0341 5.0341 5.6381 5.6381 5.6903 5.6903 6.1766 6.1766 6.5617 6.5617 6.9669 6.9669 6.9803 6.9803 8.4912 8.4912 8.5319 8.5319 8.8859 8.8859 8.8918 8.8918 9.0878 9.0878 9.1762 9.1762 9.7398 9.7398 9.7652 9.7652 9.8069 9.8069 12.6580 12.6580 12.7593 12.7593 12.8015 12.8015 14.9589 14.9589 15.2792 15.2792 16.6579 16.6579 17.0042 17.0042 17.0982 17.0982 17.4186 17.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1633 ( 6571 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7432 -35.7432 -29.3572 -29.3572 -29.0700 -29.0700 -29.0699 -29.0699 -26.0169 -26.0169 -26.0168 -26.0168 -7.7056 -7.7056 -7.1532 -7.1532 -7.0237 -7.0237 -7.0208 -7.0208 -7.0032 -7.0032 -6.6135 -6.6135 -6.5311 -6.5311 -6.4204 -6.4204 -5.9764 -5.9764 -5.9667 -5.9667 -4.3188 -4.3188 -4.3087 -4.3087 -4.2797 -4.2797 -4.2423 -4.2423 -4.2127 -4.2127 -4.1549 -4.1549 3.2842 3.2842 3.6340 3.6340 4.8979 4.8979 5.0111 5.0111 5.1131 5.1131 5.6349 5.6349 5.9626 5.9626 6.3852 6.3852 6.4238 6.4238 6.7745 6.7745 7.5107 7.5107 8.3828 8.3828 8.4274 8.4274 8.7220 8.7220 8.9632 8.9632 9.1196 9.1196 9.1313 9.1313 9.5946 9.5946 9.6201 9.6201 9.9245 9.9245 12.6266 12.6266 12.9164 12.9164 12.9469 12.9469 14.6882 14.6882 15.2005 15.2005 16.5631 16.5631 16.7792 16.7792 16.7816 16.7816 17.7278 17.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 6636 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.5306 -7.5306 -7.1805 -7.1805 -7.0004 -7.0004 -6.9741 -6.9741 -6.9310 -6.9310 -6.6942 -6.6942 -6.5567 -6.5567 -6.4344 -6.4344 -6.1353 -6.1353 -5.9309 -5.9309 -4.3424 -4.3424 -4.3167 -4.3167 -4.3062 -4.3062 -4.2743 -4.2743 -4.2653 -4.2653 -4.1996 -4.1996 2.8811 2.8811 3.2254 3.2254 4.8984 4.8984 5.3621 5.3621 5.5530 5.5530 5.8658 5.8658 5.9102 5.9102 6.6503 6.6503 7.0011 7.0011 7.4526 7.4526 7.8432 7.8432 7.9782 7.9782 8.1444 8.1444 8.8039 8.8039 8.8168 8.8168 9.1181 9.1181 9.1825 9.1825 9.2871 9.2871 9.4507 9.4507 9.7888 9.7888 12.9295 12.9295 13.2285 13.2285 13.2992 13.2992 13.7746 13.7746 14.6656 14.6656 15.8321 15.8321 16.0035 16.0035 16.4683 16.4683 17.0259 17.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 6601 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.4504 -7.4504 -7.1573 -7.1573 -7.0103 -7.0103 -6.9499 -6.9499 -6.8391 -6.8391 -6.7870 -6.7870 -6.6135 -6.6135 -6.4559 -6.4559 -6.1801 -6.1801 -5.9068 -5.9068 -4.3418 -4.3418 -4.3340 -4.3340 -4.3101 -4.3101 -4.2983 -4.2983 -4.2573 -4.2573 -4.2336 -4.2336 2.8447 2.8447 3.0162 3.0162 5.0468 5.0468 5.3073 5.3073 5.7465 5.7465 5.9512 5.9512 6.0280 6.0280 6.8145 6.8145 7.0694 7.0694 7.2219 7.2219 7.7978 7.7978 8.1391 8.1391 8.3433 8.3433 8.5939 8.5939 9.0401 9.0401 9.1454 9.1454 9.2171 9.2171 9.3756 9.3756 9.4186 9.4186 9.4785 9.4785 12.9797 12.9797 13.2897 13.2897 13.4318 13.4318 13.6616 13.6616 14.3690 14.3690 15.4883 15.4883 15.6606 15.6606 16.4274 16.4274 16.6622 16.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6595 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0170 -26.0170 -26.0168 -26.0168 -7.5951 -7.5951 -7.1332 -7.1332 -7.0458 -7.0458 -6.9786 -6.9786 -6.9586 -6.9586 -6.7023 -6.7023 -6.5399 -6.5399 -6.4228 -6.4228 -6.1160 -6.1160 -5.8960 -5.8960 -4.3339 -4.3339 -4.3069 -4.3069 -4.2837 -4.2837 -4.2767 -4.2767 -4.2364 -4.2364 -4.1951 -4.1951 3.0825 3.0825 3.3115 3.3115 5.1261 5.1261 5.2199 5.2199 5.3493 5.3493 5.4614 5.4614 5.8590 5.8590 6.4750 6.4750 7.1184 7.1184 7.3971 7.3971 7.4842 7.4842 7.9854 7.9854 8.4214 8.4214 8.6961 8.6961 8.8360 8.8360 9.1121 9.1121 9.3095 9.3095 9.4595 9.4595 9.5252 9.5252 9.6863 9.6863 12.9400 12.9400 12.9860 12.9860 13.1128 13.1128 14.2320 14.2320 14.8618 14.8618 16.0006 16.0006 16.1940 16.1940 16.7978 16.7978 17.0298 17.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 6598 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0168 -26.0168 -7.5253 -7.5253 -7.1288 -7.1288 -7.0103 -7.0103 -6.9912 -6.9912 -6.8884 -6.8884 -6.7669 -6.7669 -6.5584 -6.5584 -6.5118 -6.5118 -6.1546 -6.1546 -5.8412 -5.8412 -4.3242 -4.3242 -4.3237 -4.3237 -4.2934 -4.2934 -4.2827 -4.2827 -4.2611 -4.2611 -4.2024 -4.2024 2.9315 2.9315 3.3186 3.3186 5.0539 5.0539 5.1955 5.1955 5.6896 5.6896 5.6974 5.6974 5.7569 5.7569 6.5875 6.5875 6.9012 6.9012 7.0708 7.0708 7.6316 7.6316 8.2053 8.2053 8.3806 8.3806 9.1017 9.1017 9.1137 9.1137 9.2174 9.2174 9.2410 9.2410 9.3301 9.3301 9.3710 9.3710 9.5622 9.5622 12.7741 12.7741 13.1439 13.1439 13.1533 13.1533 13.7517 13.7517 14.6369 14.6369 15.9686 15.9686 16.0577 16.0577 16.6838 16.6838 16.7711 16.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 6636 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.5306 -7.5306 -7.1805 -7.1805 -7.0004 -7.0004 -6.9741 -6.9741 -6.9310 -6.9310 -6.6942 -6.6942 -6.5567 -6.5567 -6.4344 -6.4344 -6.1353 -6.1353 -5.9309 -5.9309 -4.3424 -4.3424 -4.3167 -4.3167 -4.3062 -4.3062 -4.2743 -4.2743 -4.2653 -4.2653 -4.1996 -4.1996 2.8811 2.8811 3.2254 3.2254 4.8984 4.8984 5.3621 5.3621 5.5530 5.5530 5.8658 5.8658 5.9102 5.9102 6.6503 6.6503 7.0011 7.0011 7.4526 7.4526 7.8432 7.8432 7.9782 7.9782 8.1444 8.1444 8.8039 8.8039 8.8168 8.8168 9.1181 9.1181 9.1825 9.1825 9.2871 9.2871 9.4507 9.4507 9.7888 9.7888 12.9295 12.9295 13.2285 13.2285 13.2992 13.2992 13.7746 13.7746 14.6656 14.6656 15.8321 15.8321 16.0035 16.0035 16.4683 16.4683 17.0259 17.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3266 ( 6634 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.4507 -7.4507 -7.2569 -7.2569 -6.9647 -6.9647 -6.9305 -6.9305 -6.9281 -6.9281 -6.6027 -6.6027 -6.5939 -6.5939 -6.4075 -6.4075 -6.1092 -6.1092 -6.0899 -6.0899 -4.3653 -4.3653 -4.3405 -4.3405 -4.3245 -4.3245 -4.3076 -4.3076 -4.2680 -4.2680 -4.1967 -4.1967 2.6093 2.6093 3.1530 3.1530 4.5320 4.5320 5.8704 5.8704 5.8799 5.8799 5.9922 5.9922 6.1848 6.1848 7.0645 7.0645 7.2393 7.2393 7.4900 7.4900 7.5313 7.5313 7.8959 7.8959 8.0620 8.0620 8.5959 8.5959 8.7438 8.7438 8.7744 8.7744 9.1537 9.1537 9.2435 9.2435 9.7802 9.7802 9.9438 9.9438 12.9204 12.9204 13.0352 13.0352 13.6143 13.6143 13.6671 13.6671 14.3920 14.3920 15.6836 15.6836 15.8018 15.8018 15.8743 15.8743 17.1258 17.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6615 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.4036 -7.4036 -7.2376 -7.2376 -6.9665 -6.9665 -6.9129 -6.9129 -6.8882 -6.8882 -6.6763 -6.6763 -6.6161 -6.6161 -6.4074 -6.4074 -6.1661 -6.1661 -6.0492 -6.0492 -4.3610 -4.3610 -4.3542 -4.3542 -4.3241 -4.3241 -4.3210 -4.3210 -4.2643 -4.2643 -4.2216 -4.2216 2.6208 2.6208 2.9905 2.9905 4.6031 4.6031 5.7037 5.7037 5.9919 5.9919 6.2375 6.2375 6.4083 6.4083 6.9437 6.9437 7.1996 7.1996 7.4199 7.4199 7.6762 7.6762 7.9371 7.9371 8.2413 8.2413 8.4127 8.4127 8.7196 8.7196 8.9420 8.9420 8.9909 8.9909 9.2208 9.2208 9.7940 9.7940 9.8581 9.8581 12.8255 12.8255 13.3910 13.3910 13.6983 13.6983 13.7715 13.7715 14.1289 14.1289 15.3950 15.3950 15.4901 15.4901 15.8325 15.8325 16.7800 16.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 6601 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.4504 -7.4504 -7.1573 -7.1573 -7.0103 -7.0103 -6.9499 -6.9499 -6.8391 -6.8391 -6.7870 -6.7870 -6.6135 -6.6135 -6.4559 -6.4559 -6.1801 -6.1801 -5.9068 -5.9068 -4.3418 -4.3418 -4.3340 -4.3340 -4.3101 -4.3101 -4.2983 -4.2983 -4.2573 -4.2573 -4.2336 -4.2336 2.8447 2.8447 3.0162 3.0162 5.0468 5.0468 5.3073 5.3073 5.7465 5.7465 5.9512 5.9512 6.0280 6.0280 6.8145 6.8145 7.0694 7.0694 7.2219 7.2219 7.7978 7.7978 8.1391 8.1391 8.3433 8.3433 8.5939 8.5939 9.0401 9.0401 9.1454 9.1454 9.2171 9.2171 9.3756 9.3756 9.4186 9.4186 9.4785 9.4785 12.9797 12.9797 13.2897 13.2897 13.4318 13.4318 13.6616 13.6616 14.3690 14.3690 15.4883 15.4883 15.6606 15.6606 16.4274 16.4274 16.6622 16.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 6636 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.5306 -7.5306 -7.1805 -7.1805 -7.0004 -7.0004 -6.9741 -6.9741 -6.9310 -6.9310 -6.6942 -6.6942 -6.5567 -6.5567 -6.4344 -6.4344 -6.1353 -6.1353 -5.9309 -5.9309 -4.3424 -4.3424 -4.3167 -4.3167 -4.3062 -4.3062 -4.2743 -4.2743 -4.2653 -4.2653 -4.1996 -4.1996 2.8811 2.8811 3.2254 3.2254 4.8984 4.8984 5.3621 5.3621 5.5530 5.5530 5.8658 5.8658 5.9102 5.9102 6.6503 6.6503 7.0011 7.0011 7.4526 7.4526 7.8432 7.8432 7.9782 7.9782 8.1444 8.1444 8.8039 8.8039 8.8168 8.8168 9.1181 9.1181 9.1825 9.1825 9.2871 9.2871 9.4507 9.4507 9.7888 9.7888 12.9295 12.9295 13.2285 13.2285 13.2992 13.2992 13.7746 13.7746 14.6656 14.6656 15.8321 15.8321 16.0035 16.0035 16.4683 16.4683 17.0259 17.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6595 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0170 -26.0170 -26.0168 -26.0168 -7.5951 -7.5951 -7.1332 -7.1332 -7.0458 -7.0458 -6.9786 -6.9786 -6.9586 -6.9586 -6.7023 -6.7023 -6.5399 -6.5399 -6.4228 -6.4228 -6.1160 -6.1160 -5.8960 -5.8960 -4.3339 -4.3339 -4.3069 -4.3069 -4.2837 -4.2837 -4.2767 -4.2767 -4.2364 -4.2364 -4.1951 -4.1951 3.0825 3.0825 3.3115 3.3115 5.1261 5.1261 5.2199 5.2199 5.3493 5.3493 5.4614 5.4614 5.8590 5.8590 6.4750 6.4750 7.1184 7.1184 7.3971 7.3971 7.4842 7.4842 7.9854 7.9854 8.4214 8.4214 8.6961 8.6961 8.8360 8.8360 9.1121 9.1121 9.3095 9.3095 9.4595 9.4595 9.5252 9.5252 9.6863 9.6863 12.9400 12.9400 12.9860 12.9860 13.1128 13.1128 14.2320 14.2320 14.8618 14.8618 16.0006 16.0006 16.1940 16.1940 16.7978 16.7978 17.0298 17.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 6623 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0170 -26.0170 -7.4244 -7.4244 -7.2059 -7.2059 -6.9669 -6.9669 -6.9261 -6.9261 -6.8948 -6.8948 -6.7342 -6.7342 -6.6026 -6.6026 -6.4106 -6.4106 -6.1677 -6.1677 -6.0017 -6.0017 -4.3541 -4.3541 -4.3449 -4.3449 -4.3184 -4.3184 -4.3062 -4.3062 -4.2637 -4.2637 -4.2319 -4.2319 2.7557 2.7557 2.9301 2.9301 4.7798 4.7798 5.4991 5.4991 5.8811 5.8811 6.1523 6.1523 6.3337 6.3337 6.7698 6.7698 7.1395 7.1395 7.5813 7.5813 7.8025 7.8025 7.9079 7.9079 8.3618 8.3618 8.4371 8.4371 8.7784 8.7784 8.8475 8.8475 9.1644 9.1644 9.2875 9.2875 9.6280 9.6280 9.6401 9.6401 13.2884 13.2884 13.3654 13.3654 13.3850 13.3850 13.6880 13.6880 14.2685 14.2685 15.3365 15.3365 15.5245 15.5245 16.2314 16.2314 16.5513 16.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 6601 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.4504 -7.4504 -7.1573 -7.1573 -7.0103 -7.0103 -6.9499 -6.9499 -6.8391 -6.8391 -6.7870 -6.7870 -6.6135 -6.6135 -6.4559 -6.4559 -6.1801 -6.1801 -5.9068 -5.9068 -4.3418 -4.3418 -4.3340 -4.3340 -4.3101 -4.3101 -4.2983 -4.2983 -4.2573 -4.2573 -4.2336 -4.2336 2.8447 2.8447 3.0162 3.0162 5.0468 5.0468 5.3073 5.3073 5.7465 5.7465 5.9512 5.9512 6.0280 6.0280 6.8145 6.8145 7.0694 7.0694 7.2219 7.2219 7.7978 7.7978 8.1391 8.1391 8.3433 8.3433 8.5939 8.5939 9.0401 9.0401 9.1454 9.1454 9.2171 9.2171 9.3756 9.3756 9.4186 9.4186 9.4785 9.4785 12.9797 12.9797 13.2897 13.2897 13.4318 13.4318 13.6616 13.6616 14.3690 14.3690 15.4883 15.4883 15.6606 15.6606 16.4274 16.4274 16.6622 16.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5715 ( 6623 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0170 -26.0170 -7.4244 -7.4244 -7.2059 -7.2059 -6.9669 -6.9669 -6.9261 -6.9261 -6.8948 -6.8948 -6.7342 -6.7342 -6.6026 -6.6026 -6.4106 -6.4106 -6.1677 -6.1677 -6.0017 -6.0017 -4.3541 -4.3541 -4.3449 -4.3449 -4.3184 -4.3184 -4.3062 -4.3062 -4.2637 -4.2637 -4.2319 -4.2319 2.7557 2.7557 2.9301 2.9301 4.7798 4.7798 5.4991 5.4991 5.8811 5.8811 6.1523 6.1523 6.3337 6.3337 6.7698 6.7698 7.1395 7.1395 7.5813 7.5813 7.8025 7.8025 7.9079 7.9079 8.3618 8.3618 8.4371 8.4371 8.7784 8.7784 8.8475 8.8475 9.1644 9.1644 9.2875 9.2875 9.6280 9.6280 9.6401 9.6401 13.2884 13.2884 13.3654 13.3654 13.3850 13.3850 13.6880 13.6880 14.2685 14.2685 15.3365 15.3365 15.5245 15.5245 16.2314 16.2314 16.5513 16.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6615 PWs) bands (ev): -64.3561 -64.3561 -62.4053 -62.4053 -35.7433 -35.7433 -29.3573 -29.3573 -29.0700 -29.0700 -29.0700 -29.0700 -26.0171 -26.0171 -26.0169 -26.0169 -7.4036 -7.4036 -7.2376 -7.2376 -6.9665 -6.9665 -6.9129 -6.9129 -6.8882 -6.8882 -6.6763 -6.6763 -6.6161 -6.6161 -6.4074 -6.4074 -6.1661 -6.1661 -6.0492 -6.0492 -4.3610 -4.3610 -4.3542 -4.3542 -4.3241 -4.3241 -4.3210 -4.3210 -4.2643 -4.2643 -4.2216 -4.2216 2.6208 2.6208 2.9905 2.9905 4.6031 4.6031 5.7037 5.7037 5.9919 5.9919 6.2375 6.2375 6.4083 6.4083 6.9437 6.9437 7.1996 7.1996 7.4199 7.4199 7.6762 7.6762 7.9371 7.9371 8.2413 8.2413 8.4127 8.4127 8.7196 8.7196 8.9420 8.9420 8.9909 8.9909 9.2208 9.2208 9.7940 9.7940 9.8581 9.8581 12.8255 12.8255 13.3910 13.3910 13.6983 13.6983 13.7715 13.7715 14.1289 14.1289 15.3950 15.3950 15.4901 15.4901 15.8325 15.8325 16.7800 16.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.4028 ev ! total energy = -749.98097804 Ry Harris-Foulkes estimate = -749.98097804 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.92732055 Ry hartree contribution = 162.94381175 Ry xc contribution = -167.22762460 Ry ewald contribution = -528.76984464 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MgPb2WO6.save init_run : 2.49s CPU 2.60s WALL ( 1 calls) electrons : 85.02s CPU 85.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.05s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.39s CPU 74.19s WALL ( 11 calls) sum_band : 10.42s CPU 10.53s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 1.10s CPU 1.16s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 437 calls) cegterg : 71.64s CPU 72.37s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.96s WALL ( 209 calls) addusdens : 0.92s CPU 0.94s WALL ( 11 calls) Called by *egterg: h_psi : 44.66s CPU 45.14s WALL ( 975 calls) s_psi : 3.01s CPU 3.01s WALL ( 975 calls) g_psi : 0.08s CPU 0.09s WALL ( 747 calls) cdiaghg : 17.02s CPU 17.28s WALL ( 956 calls) cegterg:over : 3.22s CPU 3.08s WALL ( 747 calls) cegterg:upda : 2.35s CPU 2.39s WALL ( 747 calls) cegterg:last : 1.06s CPU 1.08s WALL ( 228 calls) cdiaghg:chol : 0.98s CPU 1.05s WALL ( 956 calls) cdiaghg:inve : 0.72s CPU 0.77s WALL ( 956 calls) cdiaghg:para : 1.42s CPU 1.39s WALL ( 1912 calls) Called by h_psi: h_psi:vloc : 38.86s CPU 39.41s WALL ( 975 calls) h_psi:vnl : 5.65s CPU 5.56s WALL ( 975 calls) add_vuspsi : 2.90s CPU 2.86s WALL ( 975 calls) General routines calbec : 3.65s CPU 3.62s WALL ( 1184 calls) fft : 0.14s CPU 0.15s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 42.71s CPU 43.47s WALL ( 298764 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 13.25s CPU 13.73s WALL ( 299212 calls) PWSCF : 1m32.26s CPU 1m34.47s WALL This run was terminated on: 20:11:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=