Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:45 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 67 29 8 5651 1598 240 Max 68 30 9 5658 1623 247 Sum 2419 1057 301 203483 57995 8743 bravais-lattice index = 14 lattice parameter (alat) = 8.0578 a.u. unit-cell volume = 947.2898 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.057792 celldm(2)= 1.000000 celldm(3)= 2.090760 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 2.090760 ) 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 0.478295 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 1.00) Sr 10.00 87.62000 Sr( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1594317), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1594317), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1594317), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1594317), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1594317), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1594317), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1594317), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1594317), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1594317), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1594317), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1594317), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1594317), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 203483 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 57995 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 402, 80) NL pseudopotentials 0.50 Mb ( 201, 164) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5651) G-vector shells 0.02 Mb ( 2642) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.96 Mb ( 402, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.40 Mb ( 164, 2, 80) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 65.98358, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 1.6 total cpu time spent up to now is 14.4 secs total energy = -700.36091092 Ry Harris-Foulkes estimate = -700.85291028 Ry estimated scf accuracy < 0.61119571 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-04, avg # of iterations = 4.9 total cpu time spent up to now is 21.3 secs total energy = -699.79843687 Ry Harris-Foulkes estimate = -701.36691000 Ry estimated scf accuracy < 5.24378201 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-04, avg # of iterations = 3.4 total cpu time spent up to now is 27.3 secs total energy = -700.70444959 Ry Harris-Foulkes estimate = -700.72701245 Ry estimated scf accuracy < 0.06980614 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.6 total cpu time spent up to now is 32.0 secs total energy = -700.71254496 Ry Harris-Foulkes estimate = -700.71336477 Ry estimated scf accuracy < 0.00189115 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 6.9 total cpu time spent up to now is 39.2 secs total energy = -700.71303700 Ry Harris-Foulkes estimate = -700.71305152 Ry estimated scf accuracy < 0.00003686 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-08, avg # of iterations = 2.6 total cpu time spent up to now is 44.1 secs total energy = -700.71304362 Ry Harris-Foulkes estimate = -700.71304734 Ry estimated scf accuracy < 0.00000973 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.9 total cpu time spent up to now is 48.9 secs total energy = -700.71304225 Ry Harris-Foulkes estimate = -700.71305050 Ry estimated scf accuracy < 0.00002965 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.2 total cpu time spent up to now is 53.6 secs total energy = -700.71304630 Ry Harris-Foulkes estimate = -700.71304638 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 58.6 secs total energy = -700.71304637 Ry Harris-Foulkes estimate = -700.71304638 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 2.2 total cpu time spent up to now is 63.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7241 PWs) bands (ev): -73.9428 -73.9428 -73.9428 -73.9428 -42.7843 -42.7843 -42.7842 -42.7842 -38.4236 -38.4236 -38.4236 -38.4236 -38.2068 -38.2068 -38.2067 -38.2067 -24.5193 -24.5193 -24.5152 -24.5152 -7.3573 -7.3573 -7.3093 -7.3093 -6.2943 -6.2943 -6.1812 -6.1812 -6.1480 -6.1480 -6.1378 -6.1378 -0.8307 -0.8307 -0.3685 -0.3685 5.6813 5.6813 5.8242 5.8242 5.8384 5.8384 5.9906 5.9906 6.7178 6.7178 7.2515 7.2515 7.6619 7.6619 7.6818 7.6818 7.7317 7.7317 7.9696 7.9696 8.2769 8.2769 9.1737 9.1737 11.6085 11.6085 11.6433 11.6433 11.9402 11.9402 12.4945 12.4945 12.5586 12.5586 12.5676 12.5676 12.9723 12.9723 14.0462 14.0464 14.0593 14.0593 14.1331 14.1380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1594 ( 7199 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7843 -42.7843 -42.7842 -42.7842 -38.4236 -38.4236 -38.4236 -38.4236 -38.2068 -38.2068 -38.2067 -38.2067 -24.5183 -24.5183 -24.5162 -24.5162 -7.3445 -7.3445 -7.3205 -7.3205 -6.2683 -6.2683 -6.2118 -6.2118 -6.1455 -6.1455 -6.1404 -6.1404 -0.7185 -0.7185 -0.4878 -0.4878 5.7198 5.7198 5.7983 5.7983 5.8649 5.8649 5.9480 5.9480 6.8922 6.8922 7.1684 7.1684 7.6502 7.6502 7.6694 7.6694 7.7866 7.7866 7.9048 7.9048 8.4015 8.4015 8.8216 8.8216 11.7887 11.7887 11.8263 11.8263 12.2029 12.2029 12.2574 12.2574 12.3501 12.3501 12.7595 12.7595 12.9332 12.9332 13.9920 13.9920 14.2913 14.2914 14.2921 14.2921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7231 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7844 -42.7844 -42.7843 -42.7843 -38.4239 -38.4239 -38.4239 -38.4239 -38.2069 -38.2069 -38.2068 -38.2068 -24.5172 -24.5172 -24.5133 -24.5133 -7.3621 -7.3621 -7.3220 -7.3220 -6.2919 -6.2919 -6.1939 -6.1939 -6.1689 -6.1689 -6.1603 -6.1603 -0.6840 -0.6840 -0.3257 -0.3257 5.7401 5.7401 5.7751 5.7751 5.9280 5.9280 6.0661 6.0661 6.7000 6.7000 7.2837 7.2837 7.5791 7.5791 7.7057 7.7057 7.7554 7.7554 8.1061 8.1061 8.2968 8.2968 9.3469 9.3469 10.4322 10.4322 10.8279 10.8279 11.3325 11.3325 11.5822 11.5822 12.6153 12.6153 12.8472 12.8472 13.5967 13.5967 14.0020 14.0020 14.3707 14.3707 14.6361 14.6361 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1594 ( 7228 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7844 -42.7844 -42.7844 -42.7844 -38.4239 -38.4239 -38.4239 -38.4239 -38.2068 -38.2068 -38.2068 -38.2068 -24.5162 -24.5162 -24.5143 -24.5143 -7.3514 -7.3514 -7.3313 -7.3313 -6.2683 -6.2683 -6.2184 -6.2184 -6.1686 -6.1686 -6.1634 -6.1634 -0.5955 -0.5955 -0.4165 -0.4165 5.7370 5.7370 5.7578 5.7578 5.9577 5.9577 6.0284 6.0284 6.8456 6.8456 7.1200 7.1200 7.6258 7.6258 7.7052 7.7052 7.8213 7.8213 7.9895 7.9895 8.5475 8.5475 9.0441 9.0441 10.5843 10.5843 10.8092 10.8092 11.4034 11.4034 11.5273 11.5273 12.7543 12.7543 13.0355 13.0355 13.4624 13.4624 13.7955 13.7955 14.0980 14.0980 14.4276 14.4276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7247 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7846 -42.7846 -42.7846 -42.7846 -38.4246 -38.4246 -38.4246 -38.4246 -38.2070 -38.2070 -38.2069 -38.2069 -24.5124 -24.5124 -24.5089 -24.5089 -7.3756 -7.3756 -7.3518 -7.3518 -6.2919 -6.2919 -6.2544 -6.2544 -6.2021 -6.2021 -6.1780 -6.1780 -0.3478 -0.3478 -0.2086 -0.2086 5.6053 5.6053 5.8622 5.8622 6.2880 6.2880 6.4065 6.4065 6.6534 6.6534 7.1190 7.1190 7.5750 7.5750 7.7084 7.7084 7.8156 7.8156 8.1473 8.1473 8.8226 8.8226 8.9250 8.9250 9.2689 9.2689 9.7418 9.7418 10.2677 10.2677 10.5991 10.5991 12.5121 12.5121 12.5789 12.5789 13.4209 13.4209 14.5841 14.5841 14.8414 14.8414 14.9603 14.9603 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1594 ( 7265 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7846 -42.7846 -42.7846 -42.7846 -38.4246 -38.4246 -38.4246 -38.4246 -38.2070 -38.2070 -38.2069 -38.2069 -24.5115 -24.5115 -24.5098 -24.5098 -7.3692 -7.3692 -7.3573 -7.3573 -6.2777 -6.2777 -6.2580 -6.2580 -6.2021 -6.2021 -6.1909 -6.1909 -0.3116 -0.3116 -0.2420 -0.2420 5.6461 5.6461 5.7674 5.7674 6.3169 6.3169 6.3763 6.3763 6.7625 6.7625 6.9728 6.9728 7.6339 7.6339 7.6978 7.6978 7.9005 7.9005 8.0644 8.0644 8.9406 8.9406 8.9884 8.9884 9.3237 9.3237 9.6620 9.6620 10.3468 10.3468 10.5120 10.5120 12.2766 12.2766 12.5857 12.5857 13.4613 13.4613 13.8721 13.8721 14.7209 14.7209 15.0412 15.0412 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 0.3315 0.3315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7265 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7848 -42.7848 -42.7848 -42.7848 -38.4251 -38.4251 -38.4251 -38.4251 -38.2071 -38.2071 -38.2071 -38.2071 -24.5085 -24.5085 -24.5055 -24.5055 -7.3891 -7.3891 -7.3771 -7.3771 -6.3062 -6.3062 -6.3015 -6.3015 -6.2189 -6.2189 -6.1802 -6.1802 -0.1599 -0.1599 0.0009 0.0009 5.5527 5.5527 6.1076 6.1076 6.5596 6.5596 6.7240 6.7240 6.7768 6.7768 6.9778 6.9778 7.6025 7.6025 7.6694 7.6694 7.7791 7.7791 7.8870 7.8870 8.0757 8.0757 8.3101 8.3101 9.3341 9.3341 9.7089 9.7089 9.8901 9.8901 10.0063 10.0063 11.5889 11.5889 12.3591 12.3591 14.1886 14.1886 14.4808 14.4808 14.8661 14.8661 15.3836 15.3837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1594 ( 7246 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7848 -42.7848 -42.7848 -42.7848 -38.4251 -38.4251 -38.4251 -38.4251 -38.2071 -38.2071 -38.2071 -38.2071 -24.5077 -24.5077 -24.5062 -24.5062 -7.3857 -7.3857 -7.3797 -7.3797 -6.3021 -6.3021 -6.2997 -6.2997 -6.2134 -6.2134 -6.1935 -6.1935 -0.1199 -0.1199 -0.0394 -0.0394 5.6714 5.6714 5.9389 5.9389 6.6603 6.6603 6.7311 6.7311 6.7721 6.7721 6.8723 6.8723 7.6373 7.6373 7.6778 7.6778 7.7881 7.7881 7.8505 7.8505 8.1347 8.1347 8.2471 8.2471 9.4660 9.4660 9.7420 9.7420 9.8684 9.8684 10.0330 10.0330 11.6590 11.6590 12.1230 12.1230 13.6764 13.6764 14.0047 14.0047 15.4435 15.4435 15.7024 15.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7246 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7846 -42.7846 -42.7845 -42.7845 -38.4245 -38.4245 -38.4243 -38.4243 -38.2070 -38.2070 -38.2069 -38.2069 -24.5137 -24.5137 -24.5101 -24.5101 -7.3714 -7.3714 -7.3431 -7.3431 -6.2892 -6.2892 -6.2338 -6.2338 -6.1939 -6.1939 -6.1804 -6.1804 -0.4389 -0.4389 -0.2477 -0.2477 5.6406 5.6406 5.8249 5.8249 6.1842 6.1842 6.2978 6.2978 6.6838 6.6838 7.1810 7.1810 7.5429 7.5429 7.7245 7.7245 7.7677 7.7677 8.1610 8.1610 8.6518 8.6518 9.4240 9.4240 9.5941 9.5941 9.6735 9.6735 10.4178 10.4178 10.6090 10.6090 12.8579 12.8579 12.9158 12.9158 13.6000 13.6000 14.1953 14.1953 14.4602 14.4602 14.7813 14.7813 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1594 ( 7243 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7846 -42.7846 -42.7845 -42.7845 -38.4245 -38.4245 -38.4243 -38.4243 -38.2069 -38.2069 -38.2069 -38.2069 -24.5128 -24.5128 -24.5110 -24.5110 -7.3638 -7.3638 -7.3496 -7.3496 -6.2712 -6.2712 -6.2409 -6.2409 -6.1961 -6.1961 -6.1917 -6.1917 -0.3900 -0.3900 -0.2943 -0.2943 5.6691 5.6691 5.7557 5.7557 6.2032 6.2032 6.2605 6.2605 6.8001 6.8001 7.0205 7.0205 7.6114 7.6114 7.6900 7.6900 7.8841 7.8841 8.0652 8.0652 8.9088 8.9088 9.3211 9.3211 9.5123 9.5123 9.7186 9.7186 10.4615 10.4615 10.6133 10.6133 12.4941 12.4941 13.1800 13.1800 13.5916 13.5916 13.7968 13.7968 14.2034 14.2034 14.3929 14.3929 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 7251 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7848 -42.7848 -42.7847 -42.7847 -38.4251 -38.4251 -38.4249 -38.4249 -38.2071 -38.2071 -38.2070 -38.2070 -24.5094 -24.5094 -24.5062 -24.5062 -7.3853 -7.3853 -7.3701 -7.3701 -6.2931 -6.2931 -6.2848 -6.2848 -6.2262 -6.2262 -6.1888 -6.1888 -0.1595 -0.1595 -0.0932 -0.0932 5.6220 5.6220 5.9808 5.9808 6.6156 6.6156 6.6426 6.6426 6.7485 6.7485 6.9545 6.9545 7.5511 7.5511 7.7153 7.7153 7.8014 7.8014 8.0651 8.0651 8.2997 8.2997 8.4651 8.4651 9.3689 9.3689 9.4221 9.4221 9.5817 9.5817 10.0207 10.0207 12.0949 12.0949 13.0584 13.0584 13.8265 13.8265 14.0465 14.0465 14.7622 14.7622 15.4452 15.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1594 ( 7249 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7848 -42.7848 -42.7847 -42.7847 -38.4251 -38.4251 -38.4249 -38.4249 -38.2071 -38.2071 -38.2070 -38.2070 -24.5086 -24.5086 -24.5070 -24.5070 -7.3811 -7.3811 -7.3734 -7.3734 -6.2864 -6.2864 -6.2824 -6.2824 -6.2227 -6.2227 -6.2032 -6.2032 -0.1420 -0.1420 -0.1087 -0.1087 5.7009 5.7009 5.8783 5.8783 6.5985 6.5985 6.6285 6.6285 6.8049 6.8049 6.8976 6.8976 7.5765 7.5765 7.6860 7.6860 7.8928 7.8928 8.0173 8.0173 8.3389 8.3389 8.4275 8.4275 9.3527 9.3527 9.4861 9.4861 9.7280 9.7280 10.0091 10.0091 11.9797 11.9797 12.4648 12.4648 13.9573 13.9573 14.2338 14.2338 14.9796 14.9796 15.1647 15.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7254 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7850 -42.7850 -42.7848 -42.7848 -38.4254 -38.4254 -38.4251 -38.4251 -38.2072 -38.2072 -38.2071 -38.2071 -24.5074 -24.5074 -24.5045 -24.5045 -7.3923 -7.3923 -7.3823 -7.3823 -6.3081 -6.3081 -6.2994 -6.2994 -6.2338 -6.2338 -6.1918 -6.1918 -0.0947 -0.0947 0.0478 0.0478 5.7119 5.7119 6.1387 6.1387 6.6124 6.6124 6.8352 6.8352 6.9357 6.9357 7.0104 7.0104 7.4719 7.4719 7.5863 7.5863 7.6708 7.6708 7.7812 7.7812 8.0609 8.0609 8.2031 8.2031 8.8938 8.8938 9.1188 9.1188 9.9809 9.9809 10.0937 10.0937 11.6254 11.6254 12.9458 12.9458 13.6840 13.6840 14.4885 14.4885 15.0613 15.0613 15.9780 15.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1594 ( 7263 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7850 -42.7850 -42.7848 -42.7848 -38.4254 -38.4254 -38.4251 -38.4251 -38.2072 -38.2072 -38.2071 -38.2071 -24.5067 -24.5067 -24.5052 -24.5052 -7.3894 -7.3894 -7.3844 -7.3844 -6.3035 -6.3035 -6.2981 -6.2981 -6.2275 -6.2275 -6.2057 -6.2057 -0.0594 -0.0594 0.0120 0.0120 5.8199 5.8199 6.0354 6.0354 6.6492 6.6492 6.7628 6.7628 6.9364 6.9364 7.0062 7.0062 7.5173 7.5173 7.5847 7.5847 7.6592 7.6592 7.7529 7.7529 8.1035 8.1035 8.1713 8.1713 8.9119 8.9119 9.0755 9.0755 10.0987 10.0987 10.1939 10.1939 11.6602 11.6602 12.2169 12.2169 14.2575 14.2575 14.4273 14.4273 14.9870 14.9870 15.5814 15.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7268 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7850 -42.7850 -42.7848 -42.7848 -38.4256 -38.4256 -38.4251 -38.4251 -38.2072 -38.2072 -38.2070 -38.2070 -24.5069 -24.5069 -24.5041 -24.5041 -7.3932 -7.3932 -7.3833 -7.3833 -6.3035 -6.3035 -6.2842 -6.2842 -6.2553 -6.2553 -6.2050 -6.2050 -0.0224 -0.0224 0.0229 0.0229 5.9430 5.9430 6.1080 6.1080 6.7213 6.7213 6.7804 6.7804 6.9908 6.9908 7.1151 7.1151 7.3275 7.3275 7.4857 7.4857 7.6941 7.6941 7.8908 7.8908 8.1086 8.1086 8.1439 8.1439 8.3957 8.3957 8.6746 8.6746 9.9584 9.9584 10.2074 10.2074 12.1426 12.1426 12.9185 12.9185 13.8696 13.8696 13.9044 13.9044 15.3429 15.3429 15.8116 15.8116 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1594 ( 7250 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7850 -42.7850 -42.7848 -42.7848 -38.4256 -38.4256 -38.4251 -38.4251 -38.2072 -38.2072 -38.2070 -38.2070 -24.5062 -24.5062 -24.5048 -24.5048 -7.3903 -7.3903 -7.3854 -7.3854 -6.2969 -6.2969 -6.2852 -6.2852 -6.2471 -6.2471 -6.2202 -6.2202 -0.0109 -0.0109 0.0124 0.0124 5.9855 5.9855 6.0786 6.0786 6.7024 6.7024 6.7504 6.7504 7.0105 7.0105 7.1677 7.1677 7.3590 7.3590 7.4791 7.4791 7.6924 7.6924 7.8184 7.8184 8.1037 8.1037 8.1372 8.1372 8.3982 8.3982 8.6313 8.6313 10.1419 10.1419 10.3041 10.3041 11.9275 11.9275 12.2411 12.2411 14.3450 14.3450 14.7712 14.7712 15.1834 15.1834 15.4670 15.4670 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 0.9196 0.9196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1594 ( 7228 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7844 -42.7844 -42.7844 -42.7844 -38.4239 -38.4239 -38.4239 -38.4239 -38.2068 -38.2068 -38.2068 -38.2068 -24.5162 -24.5162 -24.5143 -24.5143 -7.3514 -7.3514 -7.3313 -7.3313 -6.2683 -6.2683 -6.2184 -6.2184 -6.1686 -6.1686 -6.1634 -6.1634 -0.5955 -0.5955 -0.4165 -0.4165 5.7370 5.7370 5.7578 5.7578 5.9577 5.9577 6.0284 6.0284 6.8456 6.8456 7.1200 7.1200 7.6258 7.6258 7.7052 7.7052 7.8213 7.8213 7.9895 7.9895 8.5475 8.5475 9.0441 9.0441 10.5843 10.5843 10.8092 10.8092 11.4034 11.4034 11.5273 11.5273 12.7543 12.7543 13.0355 13.0355 13.4624 13.4624 13.7955 13.7955 14.0980 14.0980 14.4276 14.4276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1594 ( 7265 PWs) bands (ev): -73.9428 -73.9428 -73.9427 -73.9427 -42.7846 -42.7846 -42.7846 -42.7846 -38.4246 -38.4246 -38.4246 -38.4246 -38.2070 -38.2070 -38.2069 -38.2069 -24.5115 -24.5115 -24.5098 -24.5098 -7.3692 -7.3692 -7.3573 -7.3573 -6.2777 -6.2777 -6.2580 -6.2580 -6.2021 -6.2021 -6.1909 -6.1909 -0.3116 -0.3116 -0.2420 -0.2420 5.6461 5.6461 5.7674 5.7674 6.3169 6.3169 6.3763 6.3763 6.7625 6.7625 6.9728 6.9728 7.6339 7.6339 7.6978 7.6978 7.9005 7.9005 8.0644 8.0644 8.9406 8.9406 8.9884 8.9884 9.3237 9.3237 9.6620 9.6620 10.3468 10.3468 10.5120 10.5120 12.2766 12.2766 12.5857 12.5857 13.4613 13.4613 13.8721 13.8721 14.7208 14.7208 15.0412 15.0412 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 0.3315 0.3315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1594 ( 7246 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7848 -42.7848 -42.7848 -42.7848 -38.4251 -38.4251 -38.4251 -38.4251 -38.2071 -38.2071 -38.2071 -38.2071 -24.5077 -24.5077 -24.5062 -24.5062 -7.3857 -7.3857 -7.3797 -7.3797 -6.3021 -6.3021 -6.2997 -6.2997 -6.2134 -6.2134 -6.1935 -6.1935 -0.1199 -0.1199 -0.0394 -0.0394 5.6714 5.6714 5.9389 5.9389 6.6603 6.6603 6.7311 6.7311 6.7721 6.7721 6.8723 6.8723 7.6373 7.6373 7.6778 7.6778 7.7881 7.7881 7.8505 7.8505 8.1347 8.1347 8.2471 8.2471 9.4660 9.4660 9.7420 9.7420 9.8684 9.8684 10.0330 10.0330 11.6590 11.6590 12.1230 12.1230 13.6764 13.6764 14.0047 14.0047 15.4435 15.4435 15.7024 15.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1594 ( 7249 PWs) bands (ev): -73.9427 -73.9427 -73.9427 -73.9427 -42.7848 -42.7848 -42.7847 -42.7847 -38.4251 -38.4251 -38.4249 -38.4249 -38.2071 -38.2071 -38.2070 -38.2070 -24.5086 -24.5086 -24.5070 -24.5070 -7.3811 -7.3811 -7.3734 -7.3734 -6.2864 -6.2864 -6.2824 -6.2824 -6.2227 -6.2227 -6.2032 -6.2032 -0.1420 -0.1420 -0.1087 -0.1087 5.7009 5.7009 5.8783 5.8783 6.5985 6.5985 6.6285 6.6285 6.8049 6.8049 6.8976 6.8976 7.5765 7.5765 7.6860 7.6860 7.8928 7.8928 8.0173 8.0173 8.3389 8.3389 8.4275 8.4275 9.3527 9.3527 9.4861 9.4861 9.7280 9.7280 10.0091 10.0091 11.9797 11.9797 12.4648 12.4648 13.9573 13.9573 14.2338 14.2338 14.9796 14.9796 15.1647 15.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3372 ev ! total energy = -700.71304638 Ry Harris-Foulkes estimate = -700.71304638 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -352.20394611 Ry hartree contribution = 200.89893024 Ry xc contribution = -121.75698445 Ry ewald contribution = -427.65089128 Ry smearing contrib. (-TS) = -0.00015478 Ry convergence has been achieved in 10 iterations Writing output data file SrAsPd.save init_run : 1.89s CPU 2.08s WALL ( 1 calls) electrons : 55.91s CPU 58.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 1.33s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 45.98s CPU 46.57s WALL ( 11 calls) sum_band : 8.17s CPU 9.20s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 1.65s CPU 2.81s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 460 calls) cegterg : 43.96s CPU 44.50s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.05s WALL ( 220 calls) addusdens : 1.31s CPU 2.25s WALL ( 11 calls) Called by *egterg: h_psi : 27.26s CPU 27.59s WALL ( 1002 calls) s_psi : 1.74s CPU 1.74s WALL ( 1002 calls) g_psi : 0.04s CPU 0.07s WALL ( 762 calls) cdiaghg : 10.42s CPU 10.54s WALL ( 962 calls) cegterg:over : 1.99s CPU 1.90s WALL ( 762 calls) cegterg:upda : 1.60s CPU 1.66s WALL ( 762 calls) cegterg:last : 0.56s CPU 0.56s WALL ( 220 calls) cdiaghg:chol : 0.60s CPU 0.62s WALL ( 962 calls) cdiaghg:inve : 0.42s CPU 0.43s WALL ( 962 calls) cdiaghg:para : 0.64s CPU 0.76s WALL ( 1924 calls) Called by h_psi: h_psi:vloc : 23.29s CPU 23.64s WALL ( 1002 calls) h_psi:vnl : 3.82s CPU 3.80s WALL ( 1002 calls) add_vuspsi : 1.98s CPU 1.95s WALL ( 1002 calls) General routines calbec : 2.54s CPU 2.52s WALL ( 1222 calls) fft : 0.25s CPU 0.25s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 25.37s CPU 25.56s WALL ( 222648 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 8.52s CPU 8.64s WALL ( 223071 calls) PWSCF : 1m 1.85s CPU 1m 6.07s WALL This run was terminated on: 13:20:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=