Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:14: 4 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 57 47 13 2045 1553 227 Max 58 48 14 2049 1568 230 Sum 4105 3427 955 147353 112255 16423 bravais-lattice index = 14 lattice parameter (alat) = 15.7792 a.u. unit-cell volume = 2347.0513 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 15.779212 celldm(2)= 1.000000 celldm(3)= 0.689820 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.689820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.449653 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Zr 4.00 91.22400 Zr( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.3449102 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3449102 ) 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 ) ( 0.3449102 ) 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 ) ( 0.3449102 ) 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 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3449102 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3449102 ) 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 ) ( 0.3449102 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3449102 ) 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 ) ( 0.3449102 ) 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 ) ( 0.3449102 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3449102 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3449102 ) 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= 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 0.3624132), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7248264), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3624132), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7248264), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3624132), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7248264), wk = 0.0555556 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 = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 147353 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 112255 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 412, 172) NL pseudopotentials 1.36 Mb ( 206, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2049) G-vector shells 0.01 Mb ( 1001) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.33 Mb ( 412, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.27 Mb ( 432, 2, 172) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 143.95667, renormalised to 144.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -1466.28665936 Ry Harris-Foulkes estimate = -1467.00373763 Ry estimated scf accuracy < 0.90984444 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 6.7 total cpu time spent up to now is 39.6 secs total energy = -1465.26869334 Ry Harris-Foulkes estimate = -1468.71513997 Ry estimated scf accuracy < 15.15671511 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 6.3 total cpu time spent up to now is 55.4 secs total energy = -1466.82294247 Ry Harris-Foulkes estimate = -1466.87834633 Ry estimated scf accuracy < 0.11980082 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 2.8 total cpu time spent up to now is 65.2 secs total energy = -1466.84689454 Ry Harris-Foulkes estimate = -1466.85158455 Ry estimated scf accuracy < 0.01037515 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 5.0 total cpu time spent up to now is 77.6 secs total energy = -1466.84913235 Ry Harris-Foulkes estimate = -1466.85130244 Ry estimated scf accuracy < 0.00431914 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 3.3 total cpu time spent up to now is 87.1 secs total energy = -1466.85020595 Ry Harris-Foulkes estimate = -1466.85031570 Ry estimated scf accuracy < 0.00026660 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.7 total cpu time spent up to now is 96.7 secs total energy = -1466.85027895 Ry Harris-Foulkes estimate = -1466.85028214 Ry estimated scf accuracy < 0.00001058 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 5.1 total cpu time spent up to now is 110.6 secs total energy = -1466.85028369 Ry Harris-Foulkes estimate = -1466.85028419 Ry estimated scf accuracy < 0.00000138 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 3.8 total cpu time spent up to now is 121.9 secs total energy = -1466.85028404 Ry Harris-Foulkes estimate = -1466.85028412 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.9 total cpu time spent up to now is 130.6 secs total energy = -1466.85028406 Ry Harris-Foulkes estimate = -1466.85028407 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 4.4 total cpu time spent up to now is 141.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14023 PWs) bands (ev): -5.1878 -5.1878 -5.1494 -5.1494 -5.1445 -5.1445 -5.1292 -5.1292 -4.7474 -4.7474 -4.7323 -4.7323 -4.7143 -4.7143 -4.7142 -4.7142 -4.6939 -4.6939 -4.6933 -4.6933 -4.6929 -4.6929 -4.6910 -4.6910 -4.6859 -4.6859 -4.6691 -4.6691 -4.6688 -4.6688 -4.6654 -4.6654 -4.6585 -4.6585 -4.6585 -4.6585 -4.6475 -4.6475 -4.6457 -4.6457 -4.6281 -4.6281 -4.5940 -4.5940 -4.2541 -4.2541 -4.2533 -4.2533 -4.2504 -4.2504 -4.2465 -4.2465 -4.2435 -4.2435 -4.2432 -4.2432 -4.2242 -4.2242 -4.2194 -4.2194 -4.2186 -4.2186 -4.2166 -4.2166 -4.2152 -4.2152 -4.2106 -4.2106 -4.2047 -4.2047 -4.2023 -4.2023 -4.2002 -4.2002 -4.1936 -4.1936 -4.1914 -4.1914 -4.1914 -4.1914 0.7273 0.7273 2.9725 2.9725 3.1083 3.1083 3.1107 3.1107 3.5249 3.5249 3.5371 3.5371 3.9854 3.9854 4.9785 4.9785 5.9129 5.9129 6.5039 6.5039 6.5075 6.5075 6.7652 6.7652 7.2522 7.2522 7.2903 7.2903 7.2958 7.2958 7.8301 7.8301 7.8557 7.8557 7.8987 7.8987 7.9274 7.9274 8.0328 8.0328 8.2361 8.2361 8.2777 8.2777 8.3319 8.3319 8.3615 8.3615 8.6019 8.6019 8.8604 8.8604 9.1399 9.1399 9.1636 9.1636 9.2140 9.2140 9.2176 9.2176 9.3732 9.3732 9.7642 9.7642 9.7674 9.7674 9.8863 9.8863 9.8896 9.8896 9.9748 9.9748 10.0964 10.0964 11.2467 11.2467 11.4523 11.4523 11.4609 11.4609 11.6879 11.6879 11.7920 11.7921 12.1209 12.1209 12.1367 12.1367 12.1793 12.1793 12.1918 12.1918 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 0.0190 0.0190 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3624 ( 14010 PWs) bands (ev): -5.1694 -5.1694 -5.1444 -5.1444 -5.1413 -5.1413 -5.1304 -5.1304 -4.7345 -4.7345 -4.7256 -4.7256 -4.7130 -4.7130 -4.7128 -4.7128 -4.6973 -4.6973 -4.6954 -4.6954 -4.6952 -4.6952 -4.6891 -4.6891 -4.6826 -4.6826 -4.6692 -4.6692 -4.6658 -4.6658 -4.6640 -4.6640 -4.6591 -4.6591 -4.6590 -4.6590 -4.6503 -4.6503 -4.6457 -4.6457 -4.6432 -4.6432 -4.6192 -4.6192 -4.2532 -4.2532 -4.2521 -4.2521 -4.2497 -4.2497 -4.2446 -4.2446 -4.2440 -4.2440 -4.2436 -4.2436 -4.2237 -4.2237 -4.2204 -4.2204 -4.2186 -4.2186 -4.2179 -4.2179 -4.2179 -4.2179 -4.2142 -4.2142 -4.2021 -4.2021 -4.1983 -4.1983 -4.1970 -4.1970 -4.1934 -4.1934 -4.1919 -4.1919 -4.1908 -4.1908 1.0376 1.0376 3.1566 3.1566 3.1793 3.1793 3.2928 3.2928 3.2943 3.2943 3.6686 3.6686 3.6803 3.6803 4.5526 4.5526 6.1022 6.1022 6.1232 6.1232 6.2920 6.2920 7.0116 7.0116 7.0272 7.0272 7.0805 7.0805 7.5778 7.5778 7.6077 7.6077 7.9894 7.9894 8.0193 8.0193 8.1117 8.1117 8.2818 8.2818 8.3535 8.3535 8.3683 8.3683 8.4166 8.4166 8.4889 8.4889 8.5032 8.5032 9.1059 9.1059 9.2531 9.2531 9.2709 9.2709 9.4078 9.4078 9.4207 9.4207 9.6975 9.6975 9.7518 9.7518 9.7546 9.7546 9.9649 9.9649 9.9737 9.9737 10.1132 10.1132 10.1991 10.1991 10.2341 10.2341 11.2536 11.2536 11.3038 11.3038 11.5283 11.5283 11.8691 11.8691 11.8731 11.8731 11.9587 11.9587 12.0024 12.0024 12.1152 12.1152 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 0.7222 0.7222 0.0458 0.0458 0.0376 0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7248 ( 13992 PWs) bands (ev): -5.1448 -5.1448 -5.1448 -5.1448 -5.1348 -5.1348 -5.1348 -5.1348 -4.7108 -4.7108 -4.7108 -4.7108 -4.7073 -4.7073 -4.7073 -4.7073 -4.7015 -4.7015 -4.7015 -4.7015 -4.6935 -4.6935 -4.6935 -4.6935 -4.6778 -4.6778 -4.6778 -4.6778 -4.6667 -4.6667 -4.6667 -4.6667 -4.6613 -4.6613 -4.6613 -4.6613 -4.6582 -4.6582 -4.6582 -4.6582 -4.6437 -4.6437 -4.6437 -4.6437 -4.2502 -4.2502 -4.2502 -4.2502 -4.2459 -4.2459 -4.2459 -4.2459 -4.2456 -4.2456 -4.2456 -4.2456 -4.2219 -4.2219 -4.2219 -4.2219 -4.2198 -4.2198 -4.2198 -4.2198 -4.2187 -4.2187 -4.2187 -4.2187 -4.1961 -4.1961 -4.1961 -4.1961 -4.1933 -4.1933 -4.1933 -4.1933 -4.1923 -4.1923 -4.1923 -4.1923 1.9156 1.9156 1.9156 1.9156 3.6626 3.6626 3.6626 3.6626 3.6666 3.6666 3.6666 3.6666 3.7630 3.7630 3.7630 3.7630 6.1391 6.1391 6.1391 6.1391 6.1624 6.1624 6.1624 6.1624 7.1761 7.1761 7.1761 7.1761 7.7334 7.7334 7.7334 7.7334 7.7686 7.7686 7.7686 7.7686 8.2007 8.2007 8.2007 8.2007 8.6700 8.6700 8.6700 8.6700 8.6767 8.6767 8.6767 8.6767 8.9855 8.9855 8.9855 8.9855 9.3231 9.3231 9.3231 9.3231 9.3474 9.3474 9.3474 9.3474 9.9405 9.9405 9.9405 9.9405 9.9517 9.9517 9.9517 9.9517 10.1432 10.1432 10.1432 10.1432 10.2410 10.2410 10.2410 10.2410 11.4730 11.4730 11.4730 11.4730 11.5365 11.5365 11.5366 11.5366 11.9053 11.9053 11.9053 11.9053 12.2122 12.2122 12.2123 12.2123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 14043 PWs) bands (ev): -5.1878 -5.1878 -5.1502 -5.1502 -5.1447 -5.1447 -5.1288 -5.1288 -4.7507 -4.7507 -4.7322 -4.7322 -4.7129 -4.7129 -4.7088 -4.7088 -4.7002 -4.7002 -4.6979 -4.6979 -4.6933 -4.6933 -4.6857 -4.6857 -4.6832 -4.6832 -4.6687 -4.6687 -4.6675 -4.6675 -4.6635 -4.6635 -4.6604 -4.6604 -4.6581 -4.6581 -4.6516 -4.6516 -4.6449 -4.6449 -4.6276 -4.6276 -4.5931 -4.5931 -4.2544 -4.2544 -4.2531 -4.2531 -4.2515 -4.2515 -4.2451 -4.2451 -4.2436 -4.2436 -4.2417 -4.2417 -4.2246 -4.2246 -4.2219 -4.2219 -4.2191 -4.2191 -4.2149 -4.2149 -4.2131 -4.2131 -4.2092 -4.2092 -4.2039 -4.2039 -4.2019 -4.2019 -4.1996 -4.1996 -4.1966 -4.1966 -4.1929 -4.1929 -4.1912 -4.1912 1.0202 1.0202 2.2053 2.2053 2.9227 2.9227 2.9675 2.9675 3.6575 3.6575 3.9010 3.9010 4.1306 4.1306 4.9660 4.9660 6.0919 6.0919 6.2143 6.2143 6.8572 6.8572 6.8723 6.8723 7.1147 7.1147 7.2145 7.2145 7.3774 7.3774 7.6102 7.6102 7.8088 7.8088 7.9102 7.9102 8.1890 8.1890 8.3572 8.3572 8.3708 8.3708 8.4368 8.4368 8.4729 8.4729 8.5377 8.5377 8.9150 8.9150 9.0734 9.0734 9.1018 9.1018 9.1867 9.1867 9.2133 9.2133 9.2440 9.2440 9.3191 9.3191 9.3366 9.3366 9.4632 9.4632 9.8146 9.8146 9.8374 9.8374 9.9184 9.9184 10.1301 10.1301 11.1077 11.1077 11.1678 11.1678 11.2698 11.2698 11.4687 11.4687 11.6682 11.6682 11.6994 11.6994 11.8090 11.8090 12.0365 12.0365 12.1790 12.1791 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 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3624 ( 14008 PWs) bands (ev): -5.1695 -5.1695 -5.1449 -5.1449 -5.1412 -5.1412 -5.1301 -5.1301 -4.7379 -4.7379 -4.7266 -4.7266 -4.7123 -4.7123 -4.7089 -4.7089 -4.7010 -4.7010 -4.6994 -4.6994 -4.6941 -4.6941 -4.6837 -4.6837 -4.6819 -4.6819 -4.6684 -4.6684 -4.6653 -4.6653 -4.6620 -4.6620 -4.6604 -4.6604 -4.6583 -4.6583 -4.6536 -4.6536 -4.6461 -4.6461 -4.6423 -4.6423 -4.6182 -4.6182 -4.2528 -4.2528 -4.2519 -4.2519 -4.2506 -4.2506 -4.2448 -4.2448 -4.2436 -4.2436 -4.2423 -4.2423 -4.2241 -4.2241 -4.2228 -4.2228 -4.2190 -4.2190 -4.2173 -4.2173 -4.2161 -4.2161 -4.2124 -4.2124 -4.2009 -4.2009 -4.1980 -4.1980 -4.1972 -4.1972 -4.1953 -4.1953 -4.1925 -4.1925 -4.1902 -4.1902 1.3148 1.3148 2.4795 2.4795 3.1114 3.1114 3.1797 3.1797 3.3187 3.3187 3.8107 3.8107 3.8874 3.8874 4.2974 4.2974 6.1464 6.1464 6.2511 6.2511 6.7743 6.7743 6.7867 6.7867 7.2857 7.2857 7.4300 7.4300 7.6019 7.6019 7.7178 7.7178 7.7846 7.7846 7.9476 7.9476 8.1266 8.1266 8.2157 8.2157 8.4168 8.4168 8.4369 8.4369 8.5843 8.5843 8.6300 8.6300 8.8131 8.8131 8.8842 8.8842 9.1459 9.1459 9.2066 9.2066 9.4083 9.4083 9.5045 9.5045 9.5293 9.5293 9.5465 9.5465 9.8322 9.8322 9.9296 9.9296 10.0327 10.0327 10.1706 10.1706 10.2170 10.2170 10.6696 10.6696 10.8869 10.8869 10.9066 10.9066 11.3443 11.3443 11.5285 11.5285 11.6681 11.6681 11.8771 11.8771 11.9550 11.9551 11.9746 11.9747 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 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 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 0.3849-0.7248 ( 14010 PWs) bands (ev): -5.1451 -5.1451 -5.1451 -5.1451 -5.1347 -5.1347 -5.1347 -5.1347 -4.7139 -4.7139 -4.7132 -4.7132 -4.7104 -4.7104 -4.7094 -4.7094 -4.7022 -4.7022 -4.7018 -4.7018 -4.6906 -4.6906 -4.6906 -4.6906 -4.6753 -4.6753 -4.6752 -4.6752 -4.6663 -4.6663 -4.6663 -4.6663 -4.6608 -4.6608 -4.6605 -4.6605 -4.6577 -4.6577 -4.6577 -4.6577 -4.6452 -4.6452 -4.6451 -4.6451 -4.2491 -4.2491 -4.2489 -4.2489 -4.2470 -4.2470 -4.2465 -4.2465 -4.2460 -4.2460 -4.2457 -4.2457 -4.2234 -4.2234 -4.2231 -4.2231 -4.2204 -4.2204 -4.2199 -4.2199 -4.2169 -4.2169 -4.2167 -4.2167 -4.1961 -4.1961 -4.1954 -4.1954 -4.1950 -4.1950 -4.1940 -4.1940 -4.1912 -4.1912 -4.1910 -4.1910 2.1483 2.1483 2.1485 2.1485 3.2017 3.2017 3.2036 3.2036 3.5606 3.5606 3.5634 3.5634 3.7396 3.7396 3.7404 3.7404 6.0605 6.0605 6.0614 6.0614 6.8836 6.8836 6.8856 6.8856 7.3005 7.3005 7.3074 7.3074 7.6219 7.6219 7.6238 7.6238 7.9899 7.9899 7.9917 7.9917 8.2570 8.2570 8.2637 8.2637 8.4445 8.4445 8.4529 8.4529 8.5983 8.5983 8.6020 8.6020 8.8928 8.8928 8.8959 8.8959 9.3601 9.3601 9.3775 9.3775 9.4288 9.4288 9.4399 9.4399 9.6851 9.6851 9.6964 9.6964 10.0380 10.0380 10.0394 10.0394 10.2254 10.2254 10.2398 10.2398 10.6171 10.6171 10.6268 10.6268 11.0704 11.0704 11.0908 11.0908 11.3571 11.3571 11.3936 11.3936 11.6513 11.6513 11.6568 11.6568 11.8013 11.8014 11.8275 11.8275 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 0.8664 0.8664 0.7379 0.7379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 14004 PWs) bands (ev): -5.1878 -5.1878 -5.1505 -5.1505 -5.1447 -5.1447 -5.1286 -5.1286 -4.7521 -4.7521 -4.7321 -4.7321 -4.7111 -4.7111 -4.7051 -4.7051 -4.7036 -4.7036 -4.6984 -4.6984 -4.6956 -4.6956 -4.6849 -4.6849 -4.6816 -4.6816 -4.6667 -4.6667 -4.6661 -4.6661 -4.6621 -4.6621 -4.6618 -4.6618 -4.6596 -4.6596 -4.6536 -4.6536 -4.6446 -4.6446 -4.6272 -4.6272 -4.5927 -4.5927 -4.2542 -4.2542 -4.2529 -4.2529 -4.2521 -4.2521 -4.2444 -4.2444 -4.2432 -4.2432 -4.2416 -4.2416 -4.2269 -4.2269 -4.2197 -4.2197 -4.2190 -4.2190 -4.2153 -4.2153 -4.2120 -4.2120 -4.2082 -4.2082 -4.2037 -4.2037 -4.2002 -4.2002 -4.1992 -4.1992 -4.1984 -4.1984 -4.1952 -4.1952 -4.1908 -4.1908 1.2769 1.2769 2.1501 2.1501 2.1548 2.1548 3.2218 3.2218 3.9181 3.9181 4.0224 4.0224 4.0270 4.0270 4.9599 4.9599 6.0737 6.0737 6.3573 6.3573 6.3692 6.3692 7.0511 7.0511 7.0562 7.0562 7.5352 7.5352 7.5572 7.5572 7.7957 7.7957 7.8703 7.8703 7.9152 7.9152 8.1798 8.1798 8.1922 8.1922 8.4083 8.4083 8.4282 8.4282 8.5040 8.5040 8.5201 8.5201 8.8460 8.8460 8.8517 8.8517 9.2122 9.2122 9.2665 9.2665 9.3016 9.3016 9.3082 9.3082 9.3130 9.3130 9.3206 9.3206 9.3829 9.3829 9.6529 9.6529 9.8303 9.8303 10.4353 10.4353 10.4891 10.4891 10.8011 10.8011 10.8271 10.8271 11.1788 11.1788 11.2027 11.2027 11.4383 11.4384 11.6184 11.6184 11.8277 11.8277 12.2032 12.2032 12.2246 12.2246 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 0.9857 0.9857 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 = 0.3333 0.5774 0.3624 ( 14007 PWs) bands (ev): -5.1696 -5.1696 -5.1452 -5.1452 -5.1412 -5.1412 -5.1300 -5.1300 -4.7394 -4.7394 -4.7272 -4.7272 -4.7109 -4.7109 -4.7062 -4.7062 -4.7043 -4.7043 -4.6999 -4.6999 -4.6945 -4.6945 -4.6824 -4.6824 -4.6811 -4.6811 -4.6678 -4.6678 -4.6629 -4.6629 -4.6618 -4.6618 -4.6613 -4.6613 -4.6590 -4.6590 -4.6555 -4.6555 -4.6461 -4.6461 -4.6419 -4.6419 -4.6178 -4.6178 -4.2526 -4.2526 -4.2517 -4.2517 -4.2511 -4.2511 -4.2447 -4.2447 -4.2430 -4.2430 -4.2424 -4.2424 -4.2261 -4.2261 -4.2215 -4.2215 -4.2186 -4.2186 -4.2177 -4.2177 -4.2156 -4.2156 -4.2116 -4.2116 -4.2001 -4.2001 -4.1980 -4.1980 -4.1970 -4.1970 -4.1956 -4.1956 -4.1940 -4.1940 -4.1897 -4.1897 1.5506 1.5506 2.4315 2.4315 2.4360 2.4360 3.2639 3.2639 3.6507 3.6507 3.8563 3.8563 3.8602 3.8602 4.1737 4.1737 6.2345 6.2345 6.2470 6.2470 6.8194 6.8194 6.8293 6.8293 7.2058 7.2058 7.5923 7.5923 7.8089 7.8089 7.8109 7.8109 7.9671 7.9671 7.9707 7.9707 7.9891 7.9891 8.2596 8.2596 8.2877 8.2877 8.3128 8.3128 8.7536 8.7536 8.7607 8.7607 8.8676 8.8676 8.8995 8.8995 8.9014 8.9014 9.2194 9.2194 9.2633 9.2633 9.5162 9.5162 9.5253 9.5253 9.7139 9.7139 9.8613 9.8613 9.8635 9.8635 9.8977 9.8977 10.2186 10.2186 10.2289 10.2289 10.9929 10.9929 11.0496 11.0496 11.1313 11.1313 11.1574 11.1574 11.2060 11.2060 11.2062 11.2062 11.6665 11.6665 11.6684 11.6684 12.0782 12.0782 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 0.4380 0.4380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7248 ( 14046 PWs) bands (ev): -5.1453 -5.1453 -5.1453 -5.1453 -5.1347 -5.1347 -5.1347 -5.1347 -4.7137 -4.7137 -4.7137 -4.7137 -4.7126 -4.7126 -4.7126 -4.7126 -4.7016 -4.7016 -4.7016 -4.7016 -4.6895 -4.6895 -4.6895 -4.6895 -4.6739 -4.6739 -4.6739 -4.6739 -4.6665 -4.6665 -4.6665 -4.6665 -4.6604 -4.6604 -4.6604 -4.6604 -4.6572 -4.6572 -4.6572 -4.6572 -4.6460 -4.6460 -4.6460 -4.6460 -4.2481 -4.2481 -4.2481 -4.2481 -4.2472 -4.2472 -4.2472 -4.2472 -4.2464 -4.2464 -4.2464 -4.2464 -4.2234 -4.2234 -4.2234 -4.2234 -4.2209 -4.2209 -4.2209 -4.2209 -4.2159 -4.2159 -4.2159 -4.2159 -4.1961 -4.1961 -4.1961 -4.1961 -4.1944 -4.1944 -4.1944 -4.1944 -4.1907 -4.1907 -4.1907 -4.1907 2.3337 2.3337 2.3337 2.3337 3.1587 3.1587 3.1587 3.1587 3.1627 3.1627 3.1627 3.1627 3.8295 3.8295 3.8295 3.8295 6.4781 6.4782 6.4782 6.4782 6.4887 6.4887 6.4887 6.4887 7.6218 7.6218 7.6218 7.6218 7.8892 7.8892 7.8892 7.8892 7.8923 7.8923 7.8923 7.8923 8.3824 8.3824 8.3824 8.3824 8.4183 8.4183 8.4183 8.4183 8.4421 8.4421 8.4421 8.4421 8.7438 8.7438 8.7438 8.7438 9.4431 9.4431 9.4431 9.4431 9.4586 9.4586 9.4586 9.4586 9.5528 9.5528 9.5528 9.5528 10.1888 10.1888 10.1888 10.1888 10.2047 10.2047 10.2047 10.2047 10.4676 10.4676 10.4676 10.4676 11.3744 11.3744 11.3744 11.3744 11.3828 11.3828 11.3828 11.3828 11.5800 11.5800 11.5800 11.5800 11.8202 11.8203 11.8206 11.8208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7105 ev ! total energy = -1466.85028407 Ry Harris-Foulkes estimate = -1466.85028407 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -885.07402784 Ry hartree contribution = 590.05755833 Ry xc contribution = -413.41795208 Ry ewald contribution = -758.41526252 Ry smearing contrib. (-TS) = -0.00059996 Ry convergence has been achieved in 11 iterations Writing output data file Zr5Ga4.save init_run : 5.04s CPU 5.21s WALL ( 1 calls) electrons : 132.74s CPU 133.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 4.60s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 118.89s CPU 119.84s WALL ( 12 calls) sum_band : 12.53s CPU 12.75s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 1.19s CPU 1.22s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 225 calls) cegterg : 116.44s CPU 117.35s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.14s WALL ( 108 calls) addusdens : 0.36s CPU 0.38s WALL ( 12 calls) Called by *egterg: h_psi : 66.18s CPU 67.01s WALL ( 549 calls) s_psi : 6.52s CPU 6.50s WALL ( 549 calls) g_psi : 0.09s CPU 0.10s WALL ( 432 calls) cdiaghg : 34.50s CPU 34.63s WALL ( 531 calls) cegterg:over : 5.32s CPU 5.32s WALL ( 432 calls) cegterg:upda : 3.68s CPU 3.70s WALL ( 432 calls) cegterg:last : 1.54s CPU 1.53s WALL ( 114 calls) cdiaghg:chol : 1.56s CPU 1.59s WALL ( 531 calls) cdiaghg:inve : 1.33s CPU 1.30s WALL ( 531 calls) cdiaghg:para : 2.69s CPU 2.67s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 53.85s CPU 54.67s WALL ( 549 calls) h_psi:vnl : 12.25s CPU 12.23s WALL ( 549 calls) add_vuspsi : 6.31s CPU 6.26s WALL ( 549 calls) General routines calbec : 7.90s CPU 7.90s WALL ( 657 calls) fft : 0.20s CPU 0.21s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 60.39s CPU 61.38s WALL ( 262844 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 38.94s CPU 39.74s WALL ( 263306 calls) PWSCF : 2m23.57s CPU 2m27.02s WALL This run was terminated on: 21:16:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=