Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 123 33 6714 4989 703 Max 151 124 34 6717 5006 708 Sum 5417 4445 1201 241747 179953 25383 bravais-lattice index = 14 lattice parameter (alat) = 17.4233 a.u. unit-cell volume = 4268.0676 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 17.423274 celldm(2)= 1.000000 celldm(3)= 0.806941 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.806941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.239247 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3098118), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6196237), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3098118), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6196237), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3098118), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6196237), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 241747 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 179953 G-vectors FFT dimensions: ( 75, 75, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.69 Mb ( 1260, 192) NL pseudopotentials 7.84 Mb ( 630, 816) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6716) G-vector shells 0.02 Mb ( 3106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.77 Mb ( 1260, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.78 Mb ( 816, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 159.99923, renormalised to 160.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 48.6 secs total energy = -748.95550750 Ry Harris-Foulkes estimate = -749.52045089 Ry estimated scf accuracy < 0.86911251 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 2.4 total cpu time spent up to now is 70.3 secs total energy = -749.07103551 Ry Harris-Foulkes estimate = -749.34207191 Ry estimated scf accuracy < 0.49250445 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 90.2 secs total energy = -749.19704881 Ry Harris-Foulkes estimate = -749.23507733 Ry estimated scf accuracy < 0.08197414 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 2.7 total cpu time spent up to now is 110.4 secs total energy = -749.21477407 Ry Harris-Foulkes estimate = -749.21575769 Ry estimated scf accuracy < 0.00263502 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 4.8 total cpu time spent up to now is 134.4 secs total energy = -749.21542729 Ry Harris-Foulkes estimate = -749.21560385 Ry estimated scf accuracy < 0.00033586 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 153.8 secs total energy = -749.21551886 Ry Harris-Foulkes estimate = -749.21553543 Ry estimated scf accuracy < 0.00004102 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.1 total cpu time spent up to now is 172.0 secs total energy = -749.21552832 Ry Harris-Foulkes estimate = -749.21552842 Ry estimated scf accuracy < 0.00000090 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 194.2 secs total energy = -749.21552867 Ry Harris-Foulkes estimate = -749.21552874 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.2 total cpu time spent up to now is 213.0 secs total energy = -749.21552871 Ry Harris-Foulkes estimate = -749.21552872 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 231.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22499 PWs) bands (ev): -17.3653 -17.3653 -17.3576 -17.3576 -14.7983 -14.7983 -14.7843 -14.7843 -14.7674 -14.7674 -14.7642 -14.7642 -14.7617 -14.7617 -14.7583 -14.7583 -14.7331 -14.7331 -14.7030 -14.7030 -12.3767 -12.3767 -12.3745 -12.3745 -12.2999 -12.2999 -12.2976 -12.2976 -12.2147 -12.2147 -12.2135 -12.2135 -11.6188 -11.6188 -11.5801 -11.5801 -11.4878 -11.4878 -11.4205 -11.4205 -8.4589 -8.4589 -8.3793 -8.3793 -7.0508 -7.0508 -6.9881 -6.9881 -5.3045 -5.3045 -5.2968 -5.2968 -5.2652 -5.2652 -5.2616 -5.2616 -5.2606 -5.2606 -5.2465 -5.2465 -3.3583 -3.3583 -3.3514 -3.3514 -3.2782 -3.2782 -3.2712 -3.2712 -2.9641 -2.9641 -2.9558 -2.9558 -2.4956 -2.4956 -2.4909 -2.4909 -2.4252 -2.4252 -2.3163 -2.3163 -2.2594 -2.2594 -2.1740 -2.1740 -2.1245 -2.1245 -2.0875 -2.0875 -2.0152 -2.0152 -1.9826 -1.9826 -1.1312 -1.1312 -1.0787 -1.0787 -1.0507 -1.0507 -1.0322 -1.0322 -1.0258 -1.0258 -1.0098 -1.0098 -0.9160 -0.9160 -0.7953 -0.7953 -0.7940 -0.7940 -0.7858 -0.7858 -0.7539 -0.7539 -0.7371 -0.7371 -0.6111 -0.6111 -0.6002 -0.6002 -0.1280 -0.1280 0.0026 0.0026 0.5989 0.5989 0.6495 0.6495 0.6649 0.6649 0.7114 0.7114 0.7627 0.7627 0.8157 0.8157 0.8299 0.8299 0.8385 0.8385 0.8873 0.8873 1.0119 1.0119 1.1138 1.1138 1.1341 1.1341 1.6575 1.6575 1.7679 1.7679 1.8071 1.8071 1.8227 1.8227 1.8755 1.8755 2.0503 2.0503 4.1791 4.1791 4.1898 4.1898 4.9112 4.9112 4.9301 4.9301 5.9571 5.9571 5.9615 5.9615 5.9728 5.9728 5.9842 5.9842 5.9881 5.9881 6.0730 6.0730 7.8842 7.8842 7.9074 7.9074 7.9362 7.9362 8.0696 8.0696 8.0887 8.0887 8.5936 8.5937 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3098 ( 22470 PWs) bands (ev): -17.3649 -17.3649 -17.3574 -17.3574 -14.8201 -14.8201 -14.7852 -14.7852 -14.7670 -14.7670 -14.7638 -14.7638 -14.7618 -14.7618 -14.7583 -14.7583 -14.7031 -14.7031 -14.6917 -14.6917 -12.3777 -12.3777 -12.3755 -12.3755 -12.3237 -12.3237 -12.3188 -12.3188 -12.3000 -12.3000 -12.2979 -12.2979 -11.5130 -11.5130 -11.4872 -11.4872 -11.4790 -11.4790 -11.4199 -11.4199 -8.4373 -8.4373 -8.3787 -8.3787 -7.0048 -7.0048 -6.8962 -6.8962 -5.2977 -5.2977 -5.2941 -5.2941 -5.2822 -5.2822 -5.2638 -5.2638 -5.2612 -5.2612 -5.2489 -5.2489 -3.3977 -3.3977 -3.3588 -3.3588 -3.3507 -3.3507 -3.3427 -3.3427 -3.2816 -3.2816 -3.2733 -3.2733 -2.4820 -2.4820 -2.4106 -2.4106 -2.4010 -2.4010 -2.2992 -2.2992 -2.2821 -2.2821 -2.2053 -2.2053 -2.1284 -2.1284 -2.1140 -2.1140 -2.0194 -2.0194 -2.0190 -2.0190 -1.2870 -1.2870 -1.0587 -1.0587 -1.0425 -1.0425 -0.9736 -0.9736 -0.9681 -0.9681 -0.8839 -0.8839 -0.8592 -0.8592 -0.8292 -0.8292 -0.8021 -0.8021 -0.7697 -0.7697 -0.7660 -0.7660 -0.7188 -0.7188 -0.2175 -0.2175 -0.1398 -0.1398 -0.1255 -0.1255 -0.0079 -0.0079 0.6191 0.6191 0.6831 0.6831 0.7295 0.7295 0.7733 0.7733 0.7952 0.7952 0.8214 0.8214 0.8232 0.8232 0.8448 0.8448 0.8662 0.8662 0.9101 0.9101 1.0863 1.0863 1.1292 1.1292 1.6449 1.6449 1.7177 1.7177 1.7470 1.7470 1.7507 1.7507 1.8009 1.8009 2.0392 2.0392 4.3731 4.3731 4.4361 4.4361 4.8908 4.8908 4.9022 4.9022 5.9088 5.9088 5.9626 5.9626 5.9642 5.9642 5.9835 5.9835 5.9862 5.9862 6.0454 6.0454 7.7515 7.7515 7.8353 7.8353 7.8668 7.8668 7.8885 7.8885 8.1258 8.1258 8.1445 8.1445 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000-0.6196 ( 22470 PWs) bands (ev): -17.3644 -17.3644 -17.3571 -17.3571 -14.8340 -14.8340 -14.7860 -14.7860 -14.7665 -14.7665 -14.7633 -14.7633 -14.7618 -14.7618 -14.7583 -14.7583 -14.6833 -14.6833 -14.6777 -14.6777 -12.4106 -12.4106 -12.4036 -12.4036 -12.3786 -12.3786 -12.3765 -12.3765 -12.3004 -12.3004 -12.2982 -12.2982 -11.4867 -11.4867 -11.4300 -11.4300 -11.4194 -11.4194 -11.3985 -11.3985 -8.4164 -8.4164 -8.3780 -8.3780 -6.9509 -6.9509 -6.7908 -6.7908 -5.3218 -5.3218 -5.2906 -5.2906 -5.2811 -5.2811 -5.2631 -5.2631 -5.2627 -5.2627 -5.2502 -5.2502 -3.7324 -3.7324 -3.6754 -3.6754 -3.3417 -3.3417 -3.3357 -3.3357 -3.2874 -3.2874 -3.2778 -3.2778 -2.4675 -2.4675 -2.3816 -2.3816 -2.3703 -2.3703 -2.3014 -2.3014 -2.2925 -2.2925 -2.2290 -2.2290 -2.1462 -2.1462 -2.1461 -2.1461 -2.0545 -2.0545 -2.0022 -2.0022 -1.3716 -1.3716 -1.0374 -1.0374 -1.0287 -1.0287 -0.9670 -0.9670 -0.9120 -0.9120 -0.8673 -0.8673 -0.8215 -0.8215 -0.8208 -0.8208 -0.7845 -0.7845 -0.7809 -0.7809 -0.7472 -0.7472 -0.7119 -0.7119 -0.1215 -0.1215 -0.0200 -0.0200 0.2038 0.2038 0.2940 0.2940 0.6268 0.6268 0.6983 0.6983 0.7298 0.7298 0.7325 0.7325 0.8047 0.8047 0.8270 0.8270 0.8323 0.8323 0.8449 0.8449 0.8910 0.8910 0.8992 0.8992 1.0763 1.0763 1.1243 1.1243 1.6128 1.6128 1.6661 1.6661 1.6771 1.6771 1.6794 1.6794 1.7138 1.7138 2.0289 2.0289 4.7105 4.7105 4.7769 4.7769 4.8590 4.8590 4.8748 4.8748 5.7557 5.7557 5.9660 5.9660 5.9754 5.9754 5.9817 5.9817 5.9862 5.9862 6.0183 6.0183 7.0037 7.0037 7.2144 7.2144 7.8535 7.8535 7.8784 7.8784 8.1764 8.1764 8.1966 8.1966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-0.0000 ( 22454 PWs) bands (ev): -17.3633 -17.3633 -17.3594 -17.3594 -14.7985 -14.7985 -14.7916 -14.7916 -14.7824 -14.7824 -14.7807 -14.7807 -14.7643 -14.7643 -14.7614 -14.7614 -14.7008 -14.7008 -14.6902 -14.6902 -12.3588 -12.3588 -12.3565 -12.3565 -12.3205 -12.3205 -12.3182 -12.3182 -12.2141 -12.2141 -12.2137 -12.2137 -11.6084 -11.6084 -11.5890 -11.5890 -11.4690 -11.4690 -11.4355 -11.4355 -8.4349 -8.4349 -8.3951 -8.3951 -7.0455 -7.0455 -7.0144 -7.0144 -5.2977 -5.2977 -5.2888 -5.2888 -5.2783 -5.2783 -5.2693 -5.2693 -5.2511 -5.2511 -5.2451 -5.2451 -3.3655 -3.3655 -3.3337 -3.3337 -3.3317 -3.3317 -3.2938 -3.2938 -2.9639 -2.9639 -2.9601 -2.9601 -2.4696 -2.4696 -2.4329 -2.4329 -2.4205 -2.4205 -2.3697 -2.3697 -2.1909 -2.1909 -2.1547 -2.1547 -2.0902 -2.0902 -2.0736 -2.0736 -2.0347 -2.0347 -1.9908 -1.9908 -1.1741 -1.1741 -1.1458 -1.1458 -1.0914 -1.0914 -1.0636 -1.0636 -0.9818 -0.9818 -0.9517 -0.9517 -0.8731 -0.8731 -0.8511 -0.8511 -0.8299 -0.8299 -0.7912 -0.7912 -0.7663 -0.7663 -0.6755 -0.6755 -0.5101 -0.5101 -0.4997 -0.4997 -0.1286 -0.1286 -0.0957 -0.0957 0.5993 0.5993 0.6116 0.6116 0.6782 0.6782 0.7112 0.7112 0.7166 0.7166 0.7612 0.7612 0.7938 0.7938 0.8065 0.8065 0.9765 0.9765 1.0425 1.0425 1.0938 1.0938 1.1073 1.1073 1.7066 1.7066 1.7540 1.7540 1.8074 1.8074 1.8223 1.8223 1.8781 1.8781 1.9832 1.9832 4.2045 4.2045 4.2182 4.2182 4.9402 4.9402 4.9490 4.9490 5.8958 5.8958 5.9296 5.9296 5.9605 5.9605 5.9681 5.9681 6.0468 6.0468 6.0684 6.0684 7.7243 7.7243 7.8807 7.8807 7.9036 7.9036 7.9932 7.9932 8.3217 8.3217 8.5958 8.5958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333 0.3098 ( 22501 PWs) bands (ev): -17.3629 -17.3629 -17.3591 -17.3591 -14.8112 -14.8112 -14.7916 -14.7916 -14.7739 -14.7739 -14.7693 -14.7693 -14.7639 -14.7639 -14.7610 -14.7610 -14.6930 -14.6930 -14.6884 -14.6884 -12.3594 -12.3594 -12.3570 -12.3570 -12.3236 -12.3236 -12.3208 -12.3208 -12.3189 -12.3189 -12.3142 -12.3142 -11.5039 -11.5039 -11.4869 -11.4869 -11.4689 -11.4689 -11.4354 -11.4354 -8.4231 -8.4231 -8.3939 -8.3939 -6.9863 -6.9863 -6.9322 -6.9322 -5.2991 -5.2991 -5.2934 -5.2934 -5.2812 -5.2812 -5.2677 -5.2677 -5.2484 -5.2484 -5.2435 -5.2435 -3.4020 -3.4020 -3.3740 -3.3740 -3.3537 -3.3537 -3.3236 -3.3236 -3.3144 -3.3144 -3.2866 -3.2866 -2.4521 -2.4521 -2.4173 -2.4173 -2.3968 -2.3968 -2.3790 -2.3790 -2.1982 -2.1982 -2.1475 -2.1475 -2.1062 -2.1062 -2.0760 -2.0760 -2.0401 -2.0401 -2.0123 -2.0123 -1.2142 -1.2142 -1.0696 -1.0696 -1.0373 -1.0373 -1.0067 -1.0067 -0.9722 -0.9722 -0.9397 -0.9397 -0.9135 -0.9135 -0.8829 -0.8829 -0.8180 -0.8180 -0.7742 -0.7742 -0.7211 -0.7211 -0.6540 -0.6540 -0.1742 -0.1742 -0.1401 -0.1401 -0.1289 -0.1289 -0.0939 -0.0939 0.6432 0.6432 0.6726 0.6726 0.7130 0.7130 0.7319 0.7319 0.7503 0.7503 0.7779 0.7779 0.8104 0.8104 0.8228 0.8228 0.9775 0.9775 1.0020 1.0020 1.0699 1.0699 1.1073 1.1073 1.6629 1.6629 1.6884 1.6884 1.7388 1.7388 1.7539 1.7539 1.8416 1.8416 1.9784 1.9784 4.4048 4.4048 4.4398 4.4398 4.9257 4.9257 4.9331 4.9331 5.8761 5.8761 5.9152 5.9152 5.9594 5.9594 5.9692 5.9692 6.0249 6.0249 6.0596 6.0596 7.7757 7.7757 7.8086 7.8086 7.8182 7.8182 7.9014 7.9014 7.9627 7.9627 8.0612 8.0612 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-0.6196 ( 22496 PWs) bands (ev): -17.3625 -17.3625 -17.3589 -17.3589 -14.8183 -14.8183 -14.7926 -14.7926 -14.7659 -14.7659 -14.7640 -14.7640 -14.7626 -14.7626 -14.7603 -14.7603 -14.6873 -14.6873 -14.6834 -14.6834 -12.4069 -12.4069 -12.4032 -12.4032 -12.3596 -12.3596 -12.3562 -12.3562 -12.3206 -12.3206 -12.3171 -12.3171 -11.4688 -11.4688 -11.4352 -11.4352 -11.4215 -11.4215 -11.4057 -11.4057 -8.4119 -8.4119 -8.3928 -8.3928 -6.9182 -6.9182 -6.8388 -6.8388 -5.3165 -5.3165 -5.2977 -5.2977 -5.2774 -5.2774 -5.2653 -5.2653 -5.2450 -5.2450 -5.2411 -5.2411 -3.7222 -3.7222 -3.6925 -3.6925 -3.3477 -3.3477 -3.3192 -3.3192 -3.3176 -3.3176 -3.2899 -3.2899 -2.4529 -2.4529 -2.4058 -2.4058 -2.3896 -2.3896 -2.3845 -2.3845 -2.2081 -2.2081 -2.1519 -2.1519 -2.1211 -2.1211 -2.0853 -2.0853 -2.0425 -2.0425 -2.0045 -2.0045 -1.2410 -1.2410 -1.0750 -1.0750 -1.0043 -1.0043 -0.9912 -0.9912 -0.9636 -0.9636 -0.9414 -0.9414 -0.9012 -0.9012 -0.8687 -0.8687 -0.8377 -0.8377 -0.8052 -0.8052 -0.6951 -0.6951 -0.6505 -0.6505 -0.1361 -0.1361 -0.0954 -0.0954 0.2223 0.2223 0.2798 0.2798 0.6036 0.6036 0.6719 0.6719 0.7038 0.7038 0.7452 0.7452 0.8168 0.8168 0.8236 0.8236 0.8850 0.8850 0.8931 0.8931 0.9313 0.9313 0.9831 0.9831 1.0413 1.0413 1.1069 1.1069 1.5917 1.5917 1.6047 1.6047 1.6629 1.6629 1.6703 1.6703 1.8223 1.8223 1.9741 1.9741 4.7343 4.7343 4.7686 4.7686 4.9084 4.9084 4.9188 4.9188 5.8072 5.8072 5.8907 5.8907 5.9515 5.9515 5.9586 5.9586 6.0089 6.0089 6.0517 6.0517 7.0461 7.0461 7.1522 7.1522 7.8463 7.8463 7.9406 7.9406 7.9668 7.9668 8.1041 8.1041 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333-0.0000 ( 22486 PWs) bands (ev): -17.3622 -17.3622 -17.3602 -17.3602 -14.8073 -14.8073 -14.8056 -14.8056 -14.7893 -14.7893 -14.7876 -14.7876 -14.7577 -14.7577 -14.7561 -14.7561 -14.6854 -14.6854 -14.6804 -14.6804 -12.3792 -12.3792 -12.3610 -12.3610 -12.3167 -12.3167 -12.2963 -12.2963 -12.2142 -12.2142 -12.2139 -12.2139 -11.6061 -11.6061 -11.5960 -11.5960 -11.4585 -11.4585 -11.4420 -11.4420 -8.4208 -8.4208 -8.4009 -8.4009 -7.0479 -7.0479 -7.0325 -7.0325 -5.2975 -5.2975 -5.2911 -5.2911 -5.2809 -5.2809 -5.2729 -5.2729 -5.2431 -5.2431 -5.2387 -5.2387 -3.3669 -3.3669 -3.3500 -3.3500 -3.3447 -3.3447 -3.3281 -3.3281 -2.9668 -2.9668 -2.9650 -2.9650 -2.4271 -2.4271 -2.4187 -2.4187 -2.3645 -2.3645 -2.3255 -2.3255 -2.1938 -2.1938 -2.1747 -2.1747 -2.1043 -2.1043 -2.0591 -2.0591 -2.0314 -2.0314 -1.9991 -1.9991 -1.2327 -1.2327 -1.2148 -1.2148 -1.0401 -1.0401 -1.0182 -1.0182 -1.0019 -1.0019 -0.9673 -0.9673 -0.9180 -0.9180 -0.9082 -0.9082 -0.7911 -0.7911 -0.7334 -0.7334 -0.7154 -0.7154 -0.6777 -0.6777 -0.4511 -0.4511 -0.4432 -0.4432 -0.1104 -0.1104 -0.1080 -0.1080 0.5641 0.5641 0.5791 0.5791 0.6434 0.6434 0.6482 0.6482 0.7362 0.7362 0.7580 0.7580 0.7728 0.7728 0.8539 0.8539 0.9518 0.9518 1.0432 1.0432 1.0514 1.0514 1.0892 1.0892 1.7398 1.7398 1.7608 1.7608 1.8098 1.8098 1.8435 1.8435 1.8627 1.8627 1.9375 1.9375 4.2175 4.2175 4.2271 4.2271 4.9682 4.9682 4.9722 4.9722 5.8465 5.8465 5.8655 5.8655 5.9971 5.9971 6.0039 6.0039 6.0410 6.0410 6.0481 6.0481 7.7020 7.7020 7.7334 7.7334 7.9473 7.9473 8.0646 8.0646 8.5203 8.5204 8.6077 8.6077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333 0.3098 ( 22493 PWs) bands (ev): -17.3618 -17.3618 -17.3599 -17.3599 -14.8057 -14.8057 -14.7914 -14.7914 -14.7884 -14.7884 -14.7813 -14.7813 -14.7579 -14.7579 -14.7562 -14.7562 -14.6874 -14.6874 -14.6854 -14.6854 -12.3783 -12.3783 -12.3599 -12.3599 -12.3223 -12.3223 -12.3185 -12.3185 -12.3134 -12.3134 -12.2961 -12.2961 -11.5072 -11.5072 -11.4971 -11.4971 -11.4538 -11.4538 -11.4385 -11.4385 -8.4164 -8.4164 -8.4017 -8.4017 -6.9808 -6.9808 -6.9539 -6.9539 -5.3018 -5.3018 -5.2981 -5.2981 -5.2736 -5.2736 -5.2662 -5.2662 -5.2414 -5.2414 -5.2376 -5.2376 -3.3952 -3.3952 -3.3777 -3.3777 -3.3595 -3.3595 -3.3420 -3.3420 -3.3259 -3.3259 -3.3076 -3.3076 -2.4405 -2.4405 -2.4320 -2.4320 -2.3598 -2.3598 -2.3307 -2.3307 -2.1910 -2.1910 -2.1529 -2.1529 -2.1008 -2.1008 -2.0541 -2.0541 -2.0323 -2.0323 -2.0048 -2.0048 -1.1745 -1.1745 -1.0896 -1.0896 -1.0337 -1.0337 -1.0153 -1.0153 -0.9761 -0.9761 -0.9458 -0.9458 -0.9006 -0.9006 -0.8770 -0.8770 -0.8610 -0.8610 -0.8060 -0.8060 -0.7282 -0.7282 -0.6777 -0.6777 -0.1685 -0.1685 -0.1608 -0.1608 -0.0929 -0.0929 -0.0693 -0.0693 0.6380 0.6380 0.6876 0.6876 0.7168 0.7168 0.7266 0.7266 0.7499 0.7499 0.7709 0.7709 0.8008 0.8008 0.8448 0.8448 0.9262 0.9262 1.0220 1.0220 1.0463 1.0463 1.0786 1.0786 1.6724 1.6724 1.6850 1.6850 1.7447 1.7447 1.7779 1.7779 1.8406 1.8406 1.9312 1.9312 4.4205 4.4205 4.4389 4.4389 4.9597 4.9597 4.9742 4.9742 5.8436 5.8436 5.8539 5.8539 5.9706 5.9706 6.0030 6.0030 6.0427 6.0427 6.0499 6.0499 7.7251 7.7251 7.7777 7.7777 7.8352 7.8352 7.8613 7.8613 7.9994 7.9994 8.0953 8.0953 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333-0.6196 ( 22486 PWs) bands (ev): -17.3615 -17.3615 -17.3597 -17.3597 -14.8058 -14.8058 -14.7907 -14.7907 -14.7722 -14.7722 -14.7711 -14.7711 -14.7584 -14.7584 -14.7572 -14.7572 -14.6925 -14.6925 -14.6899 -14.6899 -12.4037 -12.4037 -12.4019 -12.4019 -12.3773 -12.3773 -12.3586 -12.3586 -12.3165 -12.3165 -12.2961 -12.2961 -11.4682 -11.4682 -11.4520 -11.4520 -11.4108 -11.4108 -11.4023 -11.4023 -8.4122 -8.4122 -8.4027 -8.4027 -6.9047 -6.9047 -6.8653 -6.8653 -5.3124 -5.3124 -5.3020 -5.3020 -5.2674 -5.2674 -5.2603 -5.2603 -5.2391 -5.2391 -5.2362 -5.2362 -3.7160 -3.7160 -3.7005 -3.7005 -3.3566 -3.3566 -3.3411 -3.3411 -3.3162 -3.3162 -3.3021 -3.3021 -2.4544 -2.4544 -2.4488 -2.4488 -2.3620 -2.3620 -2.3374 -2.3374 -2.2018 -2.2018 -2.1540 -2.1540 -2.0816 -2.0816 -2.0516 -2.0516 -2.0228 -2.0228 -1.9908 -1.9908 -1.1475 -1.1475 -1.0723 -1.0723 -1.0167 -1.0167 -0.9983 -0.9983 -0.9744 -0.9744 -0.9448 -0.9448 -0.9116 -0.9116 -0.8835 -0.8835 -0.8700 -0.8700 -0.8586 -0.8586 -0.7659 -0.7659 -0.7009 -0.7009 -0.1421 -0.1421 -0.1349 -0.1349 0.2573 0.2573 0.2936 0.2936 0.6688 0.6688 0.7016 0.7016 0.7304 0.7304 0.7788 0.7788 0.7998 0.7998 0.8144 0.8144 0.8624 0.8624 0.9025 0.9025 0.9088 0.9088 0.9900 0.9900 1.0409 1.0409 1.0658 1.0658 1.5806 1.5806 1.5876 1.5876 1.6652 1.6652 1.6934 1.6934 1.8351 1.8351 1.9275 1.9275 4.7447 4.7447 4.7617 4.7617 4.9615 4.9615 4.9680 4.9680 5.8352 5.8352 5.8420 5.8420 5.9046 5.9046 5.9833 5.9833 6.0482 6.0482 6.0613 6.0613 7.0609 7.0609 7.1139 7.1139 7.8067 7.8067 7.8359 7.8359 8.0386 8.0386 8.1343 8.1343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 3.7548 ev ! total energy = -749.21552871 Ry Harris-Foulkes estimate = -749.21552871 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.46474860 Ry hartree contribution = 165.25019676 Ry xc contribution = -234.88400427 Ry ewald contribution = -473.11697260 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PCl5.save init_run : 10.43s CPU 6.92s WALL ( 1 calls) electrons : 304.99s CPU 223.01s WALL ( 1 calls) Called by init_run: wfcinit : 8.22s CPU 5.53s WALL ( 1 calls) potinit : 0.37s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 231.56s CPU 183.40s WALL ( 11 calls) sum_band : 62.11s CPU 32.66s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.25s CPU 0.13s WALL ( 11 calls) newd : 11.44s CPU 7.09s WALL ( 11 calls) mix_rho : 0.28s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.17s CPU 1.17s WALL ( 207 calls) cegterg : 202.24s CPU 168.31s WALL ( 99 calls) Called by sum_band: sum_band:bec : 9.96s CPU 5.05s WALL ( 99 calls) addusdens : 5.41s CPU 3.51s WALL ( 11 calls) Called by *egterg: h_psi : 132.36s CPU 97.12s WALL ( 381 calls) s_psi : 24.06s CPU 24.01s WALL ( 381 calls) g_psi : 0.36s CPU 0.34s WALL ( 273 calls) cdiaghg : 22.68s CPU 23.05s WALL ( 363 calls) cegterg:over : 10.00s CPU 10.02s WALL ( 273 calls) cegterg:upda : 8.42s CPU 8.48s WALL ( 273 calls) cegterg:last : 3.40s CPU 3.39s WALL ( 99 calls) cdiaghg:chol : 1.44s CPU 1.54s WALL ( 363 calls) cdiaghg:inve : 1.12s CPU 1.12s WALL ( 363 calls) cdiaghg:para : 2.06s CPU 2.17s WALL ( 726 calls) Called by h_psi: h_psi:vloc : 92.36s CPU 57.62s WALL ( 381 calls) h_psi:vnl : 38.66s CPU 38.53s WALL ( 381 calls) add_vuspsi : 20.04s CPU 20.09s WALL ( 381 calls) General routines calbec : 38.79s CPU 28.72s WALL ( 480 calls) fft : 1.18s CPU 0.59s WALL ( 335 calls) ffts : 0.15s CPU 0.08s WALL ( 88 calls) fftw : 108.87s CPU 64.77s WALL ( 242280 calls) interpolate : 0.32s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 36.03s CPU 26.05s WALL ( 242703 calls) PWSCF : 5m22.77s CPU 3m59.79s WALL This run was terminated on: 0:33:26 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=