Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 4:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 89 23 9505 9505 1277 Max 90 90 24 9518 9518 1288 Sum 6469 6469 1687 684855 684855 92139 bravais-lattice index = 14 lattice parameter (alat) = 17.1304 a.u. unit-cell volume = 7086.0134 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 17.130366 celldm(2)= 1.000000 celldm(3)= 1.627689 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.627689 ) 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 0.614368 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8138445 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8138445 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8138445 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8138445 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8138445 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8138445 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8138445 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8138445 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8138445 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8138445 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8138445 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8138445 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2047893), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2047893), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2047893), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2047893), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 684855 G-vectors FFT dimensions: ( 100, 100, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.78 Mb ( 2408, 130) NL pseudopotentials 9.55 Mb ( 1204, 520) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9514) G-vector shells 0.03 Mb ( 4486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.11 Mb ( 2408, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 2.06 Mb ( 520, 2, 130) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 107.69658, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 142.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.4 total cpu time spent up to now is 57.9 secs total energy = -627.87070084 Ry Harris-Foulkes estimate = -628.03756118 Ry estimated scf accuracy < 0.24574985 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 4.0 total cpu time spent up to now is 82.3 secs total energy = -627.92434568 Ry Harris-Foulkes estimate = -627.93969586 Ry estimated scf accuracy < 0.02514201 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 7.2 total cpu time spent up to now is 109.5 secs total energy = -627.93092487 Ry Harris-Foulkes estimate = -627.93333955 Ry estimated scf accuracy < 0.00590930 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 7.2 total cpu time spent up to now is 134.3 secs total energy = -627.93203608 Ry Harris-Foulkes estimate = -627.93204489 Ry estimated scf accuracy < 0.00016193 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 4.0 total cpu time spent up to now is 157.9 secs total energy = -627.93207993 Ry Harris-Foulkes estimate = -627.93207817 Ry estimated scf accuracy < 0.00001184 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 182.5 secs total energy = -627.93208284 Ry Harris-Foulkes estimate = -627.93208271 Ry estimated scf accuracy < 0.00000052 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 4.1 total cpu time spent up to now is 211.1 secs total energy = -627.93208307 Ry Harris-Foulkes estimate = -627.93208308 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 3.1 total cpu time spent up to now is 237.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 85729 PWs) bands (ev): -30.1142 -30.1142 -30.1140 -30.1140 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.0885 -30.0885 -30.0883 -30.0883 -20.4558 -20.4558 -20.4546 -20.4546 -20.4525 -20.4525 -20.4513 -20.4513 -13.7850 -13.7850 -13.7840 -13.7840 -13.7837 -13.7837 -13.7833 -13.7833 -13.7724 -13.7724 -13.7647 -13.7647 -13.7549 -13.7549 -13.7469 -13.7469 -13.5308 -13.5308 -13.5299 -13.5299 -13.5276 -13.5276 -13.5269 -13.5269 -13.5225 -13.5225 -13.5169 -13.5169 -13.5114 -13.5114 -13.5051 -13.5051 -13.5030 -13.5030 -13.4990 -13.4990 -13.4919 -13.4919 -13.4859 -13.4859 -13.4812 -13.4812 -13.4799 -13.4799 -13.4765 -13.4765 -13.4709 -13.4709 -9.2137 -9.2137 -9.2065 -9.2065 -9.1932 -9.1932 -9.1854 -9.1854 -7.7662 -7.7662 -7.7617 -7.7617 -7.7611 -7.7611 -7.7450 -7.7450 -7.7342 -7.7342 -7.7205 -7.7205 -7.7177 -7.7177 -7.7160 -7.7160 0.0873 0.0873 0.8090 0.8090 0.9900 0.9900 2.3076 2.3076 2.3171 2.3171 2.4278 2.4278 2.6159 2.6159 2.6259 2.6259 2.6429 2.6429 2.7803 2.7803 2.8313 2.8313 2.8741 2.8741 2.8895 2.8895 2.8998 2.8998 2.9159 2.9159 2.9387 2.9387 2.9862 2.9862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 85670 PWs) bands (ev): -30.1141 -30.1141 -30.1141 -30.1141 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.1109 -30.0884 -30.0884 -30.0884 -30.0884 -20.4555 -20.4555 -20.4550 -20.4550 -20.4521 -20.4521 -20.4515 -20.4515 -13.7848 -13.7848 -13.7843 -13.7843 -13.7836 -13.7836 -13.7834 -13.7834 -13.7710 -13.7710 -13.7674 -13.7674 -13.7521 -13.7521 -13.7484 -13.7484 -13.5307 -13.5307 -13.5302 -13.5302 -13.5273 -13.5273 -13.5270 -13.5270 -13.5213 -13.5213 -13.5185 -13.5185 -13.5097 -13.5097 -13.5063 -13.5063 -13.5026 -13.5026 -13.5010 -13.5010 -13.4904 -13.4904 -13.4876 -13.4876 -13.4797 -13.4797 -13.4775 -13.4775 -13.4770 -13.4770 -13.4727 -13.4727 -9.2123 -9.2123 -9.2089 -9.2089 -9.1907 -9.1907 -9.1870 -9.1870 -7.7652 -7.7652 -7.7629 -7.7629 -7.7584 -7.7584 -7.7513 -7.7513 -7.7279 -7.7279 -7.7205 -7.7205 -7.7193 -7.7193 -7.7170 -7.7170 0.1817 0.1817 0.4552 0.4552 1.4687 1.4687 2.1026 2.1026 2.3591 2.3591 2.3682 2.3682 2.4991 2.4992 2.5098 2.5099 2.5523 2.5523 2.7202 2.7202 2.7836 2.7836 2.8659 2.8659 2.8744 2.8746 2.9053 2.9053 2.9309 2.9310 3.0116 3.0117 3.1320 3.1322 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 0.1065 0.1065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 85632 PWs) bands (ev): -30.1138 -30.1138 -30.1136 -30.1136 -30.1113 -30.1113 -30.1113 -30.1113 -30.1109 -30.1109 -30.1109 -30.1109 -30.0885 -30.0885 -30.0883 -30.0883 -20.4554 -20.4554 -20.4542 -20.4542 -20.4529 -20.4529 -20.4517 -20.4517 -13.7840 -13.7840 -13.7833 -13.7833 -13.7817 -13.7817 -13.7812 -13.7812 -13.7727 -13.7727 -13.7668 -13.7668 -13.7549 -13.7549 -13.7477 -13.7477 -13.5283 -13.5283 -13.5276 -13.5276 -13.5247 -13.5247 -13.5234 -13.5234 -13.5208 -13.5208 -13.5171 -13.5171 -13.5107 -13.5107 -13.5071 -13.5071 -13.5054 -13.5054 -13.5014 -13.5014 -13.4929 -13.4929 -13.4873 -13.4873 -13.4864 -13.4864 -13.4794 -13.4794 -13.4787 -13.4787 -13.4712 -13.4712 -9.2111 -9.2111 -9.2039 -9.2039 -9.1959 -9.1959 -9.1883 -9.1883 -7.7652 -7.7652 -7.7613 -7.7613 -7.7594 -7.7594 -7.7415 -7.7415 -7.7387 -7.7387 -7.7220 -7.7220 -7.7192 -7.7192 -7.7155 -7.7155 0.2726 0.2726 0.9534 0.9534 1.1650 1.1650 1.5791 1.5791 1.9813 1.9813 2.2411 2.2411 2.2602 2.2602 2.3390 2.3390 2.4248 2.4248 2.7282 2.7282 2.8385 2.8385 2.9179 2.9179 2.9241 2.9242 2.9686 2.9686 3.0717 3.0717 3.1667 3.1667 3.2900 3.2900 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2048 ( 85589 PWs) bands (ev): -30.1137 -30.1137 -30.1137 -30.1137 -30.1113 -30.1113 -30.1113 -30.1113 -30.1109 -30.1109 -30.1109 -30.1109 -30.0884 -30.0884 -30.0883 -30.0883 -20.4551 -20.4551 -20.4546 -20.4546 -20.4525 -20.4525 -20.4519 -20.4519 -13.7839 -13.7839 -13.7835 -13.7835 -13.7815 -13.7815 -13.7812 -13.7812 -13.7716 -13.7716 -13.7689 -13.7689 -13.7525 -13.7525 -13.7491 -13.7491 -13.5282 -13.5282 -13.5278 -13.5278 -13.5242 -13.5242 -13.5236 -13.5236 -13.5198 -13.5198 -13.5178 -13.5178 -13.5101 -13.5101 -13.5082 -13.5082 -13.5047 -13.5047 -13.5030 -13.5030 -13.4918 -13.4918 -13.4893 -13.4893 -13.4838 -13.4838 -13.4807 -13.4807 -13.4764 -13.4764 -13.4727 -13.4727 -9.2098 -9.2098 -9.2065 -9.2065 -9.1932 -9.1932 -9.1896 -9.1896 -7.7647 -7.7647 -7.7627 -7.7627 -7.7561 -7.7561 -7.7488 -7.7488 -7.7314 -7.7314 -7.7245 -7.7245 -7.7182 -7.7182 -7.7162 -7.7162 0.3639 0.3639 0.6271 0.6271 1.5891 1.5891 1.6700 1.6700 1.8408 1.8408 2.1873 2.1873 2.2539 2.2539 2.2894 2.2894 2.3700 2.3700 2.4772 2.4772 2.7320 2.7321 3.0065 3.0068 3.0699 3.0699 3.0801 3.0803 3.1717 3.1717 3.2439 3.2441 3.2735 3.2740 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 85550 PWs) bands (ev): -30.1131 -30.1131 -30.1130 -30.1130 -30.1120 -30.1120 -30.1120 -30.1120 -30.1109 -30.1109 -30.1109 -30.1109 -30.0885 -30.0885 -30.0883 -30.0883 -20.4547 -20.4547 -20.4536 -20.4536 -20.4535 -20.4535 -20.4524 -20.4524 -13.7836 -13.7836 -13.7830 -13.7830 -13.7795 -13.7795 -13.7761 -13.7761 -13.7736 -13.7736 -13.7704 -13.7704 -13.7548 -13.7548 -13.7487 -13.7487 -13.5272 -13.5272 -13.5249 -13.5249 -13.5224 -13.5224 -13.5168 -13.5168 -13.5141 -13.5141 -13.5135 -13.5135 -13.5134 -13.5134 -13.5097 -13.5097 -13.5084 -13.5084 -13.5070 -13.5070 -13.4978 -13.4978 -13.4906 -13.4906 -13.4881 -13.4881 -13.4813 -13.4813 -13.4787 -13.4787 -13.4713 -13.4713 -9.2069 -9.2069 -9.2002 -9.2002 -9.1997 -9.1997 -9.1928 -9.1928 -7.7663 -7.7663 -7.7580 -7.7580 -7.7564 -7.7564 -7.7441 -7.7441 -7.7374 -7.7374 -7.7252 -7.7252 -7.7219 -7.7219 -7.7138 -7.7138 0.7194 0.7194 0.8893 0.8893 1.2902 1.2902 1.4920 1.4920 1.5578 1.5578 1.7779 1.7779 1.9856 1.9856 2.2091 2.2091 2.3133 2.3133 2.6152 2.6152 2.7160 2.7160 2.9487 2.9488 3.1235 3.1235 3.1347 3.1347 3.1937 3.1937 3.2920 3.2920 3.4015 3.4015 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2048 ( 85632 PWs) bands (ev): -30.1131 -30.1131 -30.1130 -30.1130 -30.1120 -30.1120 -30.1120 -30.1120 -30.1109 -30.1109 -30.1109 -30.1109 -30.0884 -30.0884 -30.0883 -30.0883 -20.4545 -20.4545 -20.4541 -20.4541 -20.4530 -20.4530 -20.4525 -20.4525 -13.7835 -13.7835 -13.7831 -13.7831 -13.7786 -13.7786 -13.7768 -13.7768 -13.7731 -13.7731 -13.7717 -13.7717 -13.7530 -13.7530 -13.7500 -13.7500 -13.5268 -13.5268 -13.5257 -13.5257 -13.5206 -13.5206 -13.5174 -13.5174 -13.5154 -13.5154 -13.5141 -13.5141 -13.5118 -13.5118 -13.5106 -13.5106 -13.5082 -13.5082 -13.5076 -13.5076 -13.4963 -13.4963 -13.4931 -13.4931 -13.4858 -13.4858 -13.4827 -13.4827 -13.4764 -13.4764 -13.4728 -13.4728 -9.2060 -9.2060 -9.2034 -9.2034 -9.1964 -9.1964 -9.1937 -9.1937 -7.7653 -7.7653 -7.7620 -7.7620 -7.7516 -7.7516 -7.7460 -7.7460 -7.7353 -7.7353 -7.7296 -7.7296 -7.7182 -7.7182 -7.7149 -7.7149 0.7980 0.7980 0.9698 0.9698 1.0369 1.0369 1.2307 1.2307 1.9117 1.9117 1.9666 1.9666 2.2113 2.2113 2.2332 2.2332 2.2801 2.2801 2.2953 2.2953 2.5862 2.5862 2.7739 2.7739 3.0405 3.0405 3.1115 3.1116 3.2903 3.2903 3.4417 3.4421 3.4551 3.4552 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 85616 PWs) bands (ev): -30.1131 -30.1131 -30.1130 -30.1130 -30.1120 -30.1120 -30.1120 -30.1120 -30.1109 -30.1109 -30.1109 -30.1109 -30.0885 -30.0885 -30.0883 -30.0883 -20.4547 -20.4547 -20.4536 -20.4536 -20.4535 -20.4535 -20.4524 -20.4524 -13.7833 -13.7833 -13.7829 -13.7829 -13.7796 -13.7796 -13.7768 -13.7768 -13.7731 -13.7731 -13.7705 -13.7705 -13.7548 -13.7548 -13.7487 -13.7487 -13.5257 -13.5257 -13.5243 -13.5243 -13.5231 -13.5231 -13.5190 -13.5190 -13.5179 -13.5179 -13.5128 -13.5128 -13.5118 -13.5118 -13.5103 -13.5103 -13.5081 -13.5081 -13.5035 -13.5035 -13.4964 -13.4964 -13.4935 -13.4935 -13.4880 -13.4880 -13.4810 -13.4810 -13.4784 -13.4784 -13.4717 -13.4717 -9.2069 -9.2069 -9.2002 -9.2002 -9.1997 -9.1997 -9.1927 -9.1927 -7.7677 -7.7677 -7.7576 -7.7576 -7.7549 -7.7549 -7.7421 -7.7421 -7.7396 -7.7396 -7.7250 -7.7250 -7.7235 -7.7235 -7.7126 -7.7126 0.6179 0.6179 1.2097 1.2097 1.2212 1.2212 1.4181 1.4181 1.4781 1.4781 1.8136 1.8136 1.9123 1.9123 2.0281 2.0281 2.2707 2.2707 2.8475 2.8475 2.9423 2.9423 3.0455 3.0455 3.1425 3.1426 3.1730 3.1731 3.2711 3.2712 3.3003 3.3003 3.3185 3.3185 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 0.9662 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2048 ( 85623 PWs) bands (ev): -30.1131 -30.1131 -30.1130 -30.1130 -30.1120 -30.1120 -30.1120 -30.1120 -30.1109 -30.1109 -30.1109 -30.1109 -30.0884 -30.0884 -30.0883 -30.0883 -20.4545 -20.4545 -20.4541 -20.4541 -20.4530 -20.4530 -20.4525 -20.4525 -13.7833 -13.7833 -13.7830 -13.7830 -13.7788 -13.7788 -13.7773 -13.7773 -13.7729 -13.7729 -13.7716 -13.7716 -13.7530 -13.7530 -13.7500 -13.7500 -13.5259 -13.5259 -13.5241 -13.5241 -13.5220 -13.5220 -13.5197 -13.5197 -13.5174 -13.5174 -13.5139 -13.5139 -13.5125 -13.5125 -13.5104 -13.5104 -13.5069 -13.5069 -13.5041 -13.5041 -13.4962 -13.4962 -13.4947 -13.4947 -13.4860 -13.4860 -13.4822 -13.4822 -13.4764 -13.4764 -13.4731 -13.4731 -9.2060 -9.2060 -9.2034 -9.2034 -9.1964 -9.1964 -9.1937 -9.1937 -7.7679 -7.7679 -7.7571 -7.7571 -7.7547 -7.7547 -7.7434 -7.7434 -7.7383 -7.7383 -7.7251 -7.7251 -7.7242 -7.7242 -7.7124 -7.7124 0.7023 0.7023 0.9432 0.9432 1.2955 1.2955 1.4416 1.4416 1.5780 1.5780 1.7127 1.7127 1.8820 1.8820 2.3730 2.3730 2.3809 2.3809 2.6414 2.6414 2.8382 2.8382 2.8771 2.8771 3.0600 3.0600 3.0818 3.0819 3.1222 3.1222 3.1378 3.1378 3.4514 3.4514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.0737 ev ! total energy = -627.93208308 Ry Harris-Foulkes estimate = -627.93208309 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -381.53099505 Ry hartree contribution = 198.51693411 Ry xc contribution = -114.02293386 Ry ewald contribution = -330.89501724 Ry smearing contrib. (-TS) = -0.00007104 Ry convergence has been achieved in 8 iterations Writing output data file CsK2.save init_run : 10.02s CPU 10.42s WALL ( 1 calls) electrons : 220.45s CPU 225.67s WALL ( 1 calls) Called by init_run: wfcinit : 7.91s CPU 8.15s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 189.23s CPU 192.79s WALL ( 9 calls) sum_band : 26.40s CPU 27.30s WALL ( 9 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.23s CPU 0.23s WALL ( 9 calls) newd : 4.80s CPU 5.59s WALL ( 9 calls) mix_rho : 0.18s CPU 0.18s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.10s CPU 1.12s WALL ( 152 calls) cegterg : 170.70s CPU 174.14s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.73s WALL ( 72 calls) addusdens : 1.03s CPU 1.84s WALL ( 9 calls) Called by *egterg: h_psi : 127.07s CPU 127.62s WALL ( 409 calls) s_psi : 9.99s CPU 9.94s WALL ( 409 calls) g_psi : 0.34s CPU 0.35s WALL ( 329 calls) cdiaghg : 13.53s CPU 13.58s WALL ( 393 calls) cegterg:over : 9.38s CPU 9.42s WALL ( 329 calls) cegterg:upda : 10.20s CPU 10.17s WALL ( 329 calls) cegterg:last : 3.07s CPU 3.05s WALL ( 72 calls) cdiaghg:chol : 0.51s CPU 0.57s WALL ( 393 calls) cdiaghg:inve : 0.53s CPU 0.44s WALL ( 393 calls) cdiaghg:para : 0.87s CPU 0.96s WALL ( 786 calls) Called by h_psi: h_psi:vloc : 103.81s CPU 104.30s WALL ( 409 calls) h_psi:vnl : 22.59s CPU 22.61s WALL ( 409 calls) add_vuspsi : 11.80s CPU 11.81s WALL ( 409 calls) General routines calbec : 14.32s CPU 14.30s WALL ( 481 calls) fft : 0.38s CPU 0.41s WALL ( 173 calls) fftw : 117.83s CPU 118.12s WALL ( 122896 calls) Parallel routines fft_scatter : 51.43s CPU 51.47s WALL ( 123069 calls) PWSCF : 4m 5.08s CPU 4m13.75s WALL This run was terminated on: 15: 9: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=