Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 18 1994 1994 292 Max 65 65 19 1998 1998 294 Sum 2299 2299 649 71849 71849 10549 bravais-lattice index = 14 lattice parameter (alat) = 10.2045 a.u. unit-cell volume = 742.5098 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 10.204520 celldm(2)= 1.000000 celldm(3)= 0.806852 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 0.806852 ) 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 1.239385 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 Mn 15.00 54.93800 Mn( 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 ) ( -0.4034259 ) 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 ) ( 0.4034259 ) 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 ) ( -0.4034259 ) 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 ) ( -0.4034259 ) 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 ) ( 0.4034259 ) 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 ) ( 0.4034259 ) 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 ) ( 0.4034259 ) 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 ) ( -0.4034259 ) 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 ) ( 0.4034259 ) 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 ) ( 0.4034259 ) 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 ) ( -0.4034259 ) 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 ) ( -0.4034259 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2478770), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4957540), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2478770), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4957540), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2478770), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4957540), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2478770), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4957540), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2478770), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4957540), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 71849 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 500, 140) NL pseudopotentials 1.04 Mb ( 250, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1995) G-vector shells 0.01 Mb ( 899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 500, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.16 Mb ( 272, 2, 140) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.99145, renormalised to 116.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.7 secs total energy = -1569.48723060 Ry Harris-Foulkes estimate = -1571.74958479 Ry estimated scf accuracy < 2.86539256 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.3 total cpu time spent up to now is 26.4 secs total energy = -1568.92556107 Ry Harris-Foulkes estimate = -1572.99233646 Ry estimated scf accuracy < 11.12210197 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.4 secs total energy = -1570.90921945 Ry Harris-Foulkes estimate = -1571.03690770 Ry estimated scf accuracy < 0.34006008 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.4 secs total energy = -1570.96258697 Ry Harris-Foulkes estimate = -1570.97235569 Ry estimated scf accuracy < 0.02178316 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.3 total cpu time spent up to now is 54.3 secs total energy = -1570.96752009 Ry Harris-Foulkes estimate = -1570.96805372 Ry estimated scf accuracy < 0.00107606 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 4.2 total cpu time spent up to now is 64.7 secs total energy = -1570.96786642 Ry Harris-Foulkes estimate = -1570.96792297 Ry estimated scf accuracy < 0.00015584 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.4 total cpu time spent up to now is 73.0 secs total energy = -1570.96788563 Ry Harris-Foulkes estimate = -1570.96789117 Ry estimated scf accuracy < 0.00001303 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.5 total cpu time spent up to now is 82.5 secs total energy = -1570.96788955 Ry Harris-Foulkes estimate = -1570.96789004 Ry estimated scf accuracy < 0.00000187 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.4 total cpu time spent up to now is 90.5 secs total energy = -1570.96788969 Ry Harris-Foulkes estimate = -1570.96788974 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.5 total cpu time spent up to now is 99.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9041 PWs) bands (ev): -63.6110 -63.6110 -63.5786 -63.5786 -63.5786 -63.5786 -63.5772 -63.5772 -63.5507 -63.5507 -63.5507 -63.5507 -33.3733 -33.3733 -33.3726 -33.3726 -33.3433 -33.3433 -33.3354 -33.3354 -33.3307 -33.3307 -33.2330 -33.2330 -32.2247 -32.2247 -32.2012 -32.2012 -32.1884 -32.1884 -32.1806 -32.1806 -32.1638 -32.1638 -32.1349 -32.1349 -32.1176 -32.1176 -32.1119 -32.1119 -32.0394 -32.0394 -32.0184 -32.0184 -32.0179 -32.0179 -32.0068 -32.0068 0.5129 0.5129 0.5132 0.5132 0.5266 0.5266 0.5285 0.5285 0.9654 0.9654 0.9702 0.9702 0.9711 0.9711 0.9753 0.9753 0.9799 0.9799 1.0039 1.0039 5.6782 5.6782 8.8123 8.8123 11.7643 11.7643 11.9607 11.9607 11.9609 11.9609 11.9727 11.9727 12.1898 12.1898 12.2360 12.2360 12.2584 12.2584 12.7425 12.7425 12.7514 12.7514 13.1135 13.1135 13.1202 13.1202 13.4760 13.4760 13.7277 13.7277 14.0123 14.0123 14.0264 14.0264 14.0991 14.0991 14.1412 14.1412 14.3027 14.3027 14.3285 14.3285 15.1486 15.1486 15.1487 15.1487 15.2483 15.2483 15.3042 15.3042 15.4962 15.4962 15.5282 15.5282 15.5459 15.5459 15.5513 15.5513 15.7571 15.7571 16.2521 16.2521 16.3970 16.3970 16.4365 16.4365 16.6016 16.6016 16.9776 16.9776 17.0212 17.0212 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 0.2281 0.2281 0.2261 0.2261 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 0.0000 0.0000 k = 0.0000 0.0000 0.2479 ( 8975 PWs) bands (ev): -63.6021 -63.6021 -63.5785 -63.5785 -63.5702 -63.5702 -63.5702 -63.5702 -63.5522 -63.5522 -63.5522 -63.5522 -33.3701 -33.3701 -33.3699 -33.3699 -33.3392 -33.3392 -33.3359 -33.3359 -33.3326 -33.3326 -33.2433 -33.2433 -32.2217 -32.2217 -32.2015 -32.2015 -32.2015 -32.2015 -32.1736 -32.1736 -32.1593 -32.1593 -32.1252 -32.1252 -32.1222 -32.1222 -32.0988 -32.0988 -32.0429 -32.0429 -32.0302 -32.0302 -32.0199 -32.0199 -32.0049 -32.0049 0.5142 0.5142 0.5144 0.5144 0.5260 0.5260 0.5269 0.5269 0.9648 0.9648 0.9657 0.9657 0.9678 0.9678 0.9833 0.9833 0.9875 0.9875 0.9990 0.9990 5.9913 5.9913 8.6455 8.6455 11.5458 11.5458 11.5939 11.5939 12.1608 12.1608 12.1682 12.1682 12.1958 12.1958 12.2313 12.2313 12.2472 12.2472 12.8664 12.8664 12.8745 12.8745 13.1370 13.1370 13.1394 13.1394 13.2782 13.2782 13.6785 13.6785 14.1887 14.1887 14.2130 14.2130 14.2556 14.2556 14.4406 14.4406 14.4669 14.4669 14.5554 14.5554 15.1012 15.1012 15.1241 15.1241 15.1276 15.1276 15.1309 15.1309 15.4281 15.4281 15.5256 15.5256 15.5412 15.5412 15.5517 15.5517 15.5658 15.5658 16.0727 16.0727 16.3361 16.3361 16.4423 16.4423 16.5410 16.5410 16.6727 16.6727 16.7126 16.7126 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 0.9055 0.9055 0.6412 0.6412 0.5804 0.5804 0.5202 0.5202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4958 ( 9018 PWs) bands (ev): -63.5955 -63.5955 -63.5884 -63.5884 -63.5667 -63.5667 -63.5667 -63.5667 -63.5597 -63.5597 -63.5597 -63.5597 -33.3615 -33.3615 -33.3613 -33.3613 -33.3495 -33.3495 -33.3485 -33.3485 -33.3050 -33.3050 -33.2709 -33.2709 -32.2227 -32.2227 -32.2175 -32.2175 -32.1863 -32.1863 -32.1663 -32.1663 -32.1564 -32.1564 -32.1366 -32.1366 -32.0984 -32.0984 -32.0741 -32.0741 -32.0628 -32.0628 -32.0535 -32.0535 -32.0158 -32.0158 -32.0077 -32.0077 0.5175 0.5175 0.5183 0.5183 0.5225 0.5225 0.5231 0.5231 0.9615 0.9615 0.9619 0.9619 0.9753 0.9753 0.9873 0.9873 0.9917 0.9917 0.9938 0.9938 6.8563 6.8563 7.9562 7.9562 10.8968 10.8968 10.9747 10.9747 12.2909 12.2909 12.2963 12.2963 12.3672 12.3672 12.3688 12.3688 12.9876 12.9876 13.1504 13.1504 13.1557 13.1557 13.2496 13.2496 13.2786 13.2786 13.2827 13.2827 13.5622 13.5622 14.1758 14.1758 14.1954 14.1954 14.4351 14.4351 14.7035 14.7035 14.7150 14.7150 14.7301 14.7301 14.9740 14.9740 14.9813 14.9813 14.9828 14.9828 14.9978 14.9978 15.4071 15.4071 15.4684 15.4684 15.4863 15.4863 15.5833 15.5833 15.5912 15.5912 15.6048 15.6048 16.2377 16.2377 16.2951 16.2951 16.3192 16.3192 16.3782 16.3782 16.4050 16.4050 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8993 PWs) bands (ev): -63.6074 -63.6074 -63.5750 -63.5750 -63.5709 -63.5709 -63.5692 -63.5692 -63.5552 -63.5552 -63.5547 -63.5547 -33.3732 -33.3732 -33.3718 -33.3718 -33.3436 -33.3436 -33.3317 -33.3317 -33.3229 -33.3229 -33.2403 -33.2403 -32.2225 -32.2225 -32.1937 -32.1937 -32.1885 -32.1885 -32.1686 -32.1686 -32.1590 -32.1590 -32.1404 -32.1404 -32.1143 -32.1143 -32.1092 -32.1092 -32.0463 -32.0463 -32.0287 -32.0287 -32.0244 -32.0244 -32.0150 -32.0150 0.5144 0.5144 0.5173 0.5173 0.5270 0.5270 0.5302 0.5302 0.9662 0.9662 0.9720 0.9720 0.9741 0.9741 0.9786 0.9786 0.9841 0.9841 1.0030 1.0030 5.9479 5.9479 8.6740 8.6740 10.9959 10.9959 11.3491 11.3491 11.8578 11.8578 12.0103 12.0103 12.3441 12.3441 12.6419 12.6419 12.7003 12.7003 12.8300 12.8300 12.9096 12.9096 12.9481 12.9481 13.1423 13.1423 13.5685 13.5685 13.5983 13.5983 13.7827 13.7827 14.0497 14.0497 14.1176 14.1176 14.2014 14.2014 14.2891 14.2891 14.4065 14.4065 14.9765 14.9765 15.1512 15.1512 15.2601 15.2601 15.3097 15.3097 15.3943 15.3943 15.4784 15.4784 15.6108 15.6108 15.6627 15.6627 15.9335 15.9335 16.1482 16.1482 16.2349 16.2349 16.2778 16.2778 16.3234 16.3234 16.9799 16.9799 17.8018 17.8018 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 0.1953 0.1953 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 k = 0.0000 0.2309 0.2479 ( 8981 PWs) bands (ev): -63.6018 -63.6018 -63.5751 -63.5751 -63.5723 -63.5723 -63.5708 -63.5708 -63.5548 -63.5548 -63.5524 -63.5524 -33.3700 -33.3700 -33.3670 -33.3670 -33.3372 -33.3372 -33.3350 -33.3350 -33.3270 -33.3270 -33.2504 -33.2504 -32.2173 -32.2173 -32.1975 -32.1975 -32.1951 -32.1951 -32.1684 -32.1684 -32.1526 -32.1526 -32.1318 -32.1318 -32.1185 -32.1185 -32.0976 -32.0976 -32.0495 -32.0495 -32.0374 -32.0374 -32.0274 -32.0274 -32.0144 -32.0144 0.5150 0.5150 0.5190 0.5190 0.5258 0.5258 0.5296 0.5296 0.9671 0.9671 0.9690 0.9690 0.9709 0.9709 0.9852 0.9852 0.9890 0.9890 0.9986 0.9986 6.2536 6.2536 8.6145 8.6145 10.9862 10.9862 11.5404 11.5404 11.5552 11.5552 11.9952 11.9952 12.2627 12.2627 12.6377 12.6377 12.7516 12.7516 12.7841 12.7841 12.8490 12.8490 13.0194 13.0194 13.2722 13.2722 13.4822 13.4822 13.5125 13.5125 14.0538 14.0538 14.1336 14.1336 14.2780 14.2780 14.3085 14.3085 14.3439 14.3439 14.4197 14.4197 14.9764 14.9764 15.0723 15.0723 15.1343 15.1343 15.2040 15.2040 15.4107 15.4107 15.5223 15.5223 15.5424 15.5424 15.5814 15.5814 15.6874 15.6874 16.0001 16.0001 16.0899 16.0899 16.1394 16.1394 16.3259 16.3259 16.8776 16.8776 17.7172 17.7172 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 0.9877 0.9877 0.4583 0.4583 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4958 ( 8979 PWs) bands (ev): -63.5931 -63.5931 -63.5801 -63.5801 -63.5676 -63.5676 -63.5656 -63.5656 -63.5603 -63.5603 -63.5583 -63.5583 -33.3610 -33.3610 -33.3558 -33.3558 -33.3480 -33.3480 -33.3417 -33.3417 -33.3087 -33.3087 -33.2768 -33.2768 -32.2152 -32.2152 -32.2099 -32.2099 -32.1840 -32.1840 -32.1626 -32.1626 -32.1517 -32.1517 -32.1351 -32.1351 -32.1023 -32.1023 -32.0760 -32.0760 -32.0686 -32.0686 -32.0572 -32.0572 -32.0241 -32.0241 -32.0166 -32.0166 0.5177 0.5177 0.5217 0.5217 0.5234 0.5234 0.5272 0.5272 0.9657 0.9657 0.9664 0.9664 0.9765 0.9765 0.9869 0.9869 0.9927 0.9927 0.9946 0.9946 7.0928 7.0928 8.1148 8.1148 10.7400 10.7400 10.9521 10.9521 11.9347 11.9347 12.0401 12.0401 12.2793 12.2793 12.5303 12.5303 12.9018 12.9018 13.0866 13.0866 13.1821 13.1821 13.2076 13.2076 13.4281 13.4281 13.5019 13.5019 13.5221 13.5221 13.8942 13.8942 13.9101 13.9101 14.2100 14.2100 14.2496 14.2496 14.3981 14.3981 14.7321 14.7321 14.9950 14.9950 15.0308 15.0308 15.1577 15.1577 15.2390 15.2390 15.3469 15.3469 15.3822 15.3822 15.5178 15.5178 15.5192 15.5192 15.6154 15.6154 15.7864 15.7864 16.0781 16.0781 16.1195 16.1195 16.3218 16.3218 16.6168 16.6168 16.7134 16.7134 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 0.9994 0.9994 0.1310 0.1310 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8979 PWs) bands (ev): -63.5966 -63.5966 -63.5839 -63.5839 -63.5705 -63.5705 -63.5639 -63.5639 -63.5559 -63.5559 -63.5557 -63.5557 -33.3735 -33.3735 -33.3685 -33.3685 -33.3458 -33.3458 -33.3292 -33.3292 -33.3008 -33.3008 -33.2584 -33.2584 -32.2174 -32.2174 -32.1913 -32.1913 -32.1775 -32.1775 -32.1612 -32.1612 -32.1465 -32.1465 -32.1294 -32.1294 -32.1094 -32.1094 -32.1039 -32.1039 -32.0648 -32.0648 -32.0596 -32.0596 -32.0398 -32.0398 -32.0190 -32.0190 0.5170 0.5170 0.5245 0.5245 0.5280 0.5280 0.5316 0.5316 0.9679 0.9679 0.9739 0.9739 0.9817 0.9817 0.9828 0.9828 0.9896 0.9896 1.0019 1.0019 6.6752 6.6752 7.9676 7.9676 10.4385 10.4385 10.8988 10.8988 11.9873 11.9873 12.1481 12.1481 12.5027 12.5027 12.5046 12.5046 12.5991 12.5991 12.9347 12.9347 13.1070 13.1070 13.2006 13.2006 13.2680 13.2680 13.3469 13.3469 13.4501 13.4501 14.0553 14.0553 14.0722 14.0722 14.1219 14.1219 14.2169 14.2169 14.3049 14.3049 14.6393 14.6393 14.7938 14.7938 14.9094 14.9094 15.1424 15.1424 15.2489 15.2489 15.2911 15.2911 15.3350 15.3350 15.3734 15.3734 15.5546 15.5546 15.6506 15.6506 15.6770 15.6770 16.2277 16.2277 16.2509 16.2509 17.0650 17.0650 17.5699 17.5699 18.6389 18.6389 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 0.3168 0.3168 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 0.4619 0.2479 ( 8949 PWs) bands (ev): -63.5919 -63.5919 -63.5794 -63.5794 -63.5687 -63.5687 -63.5656 -63.5656 -63.5581 -63.5581 -63.5527 -63.5527 -33.3700 -33.3700 -33.3600 -33.3600 -33.3415 -33.3415 -33.3339 -33.3339 -33.3059 -33.3059 -33.2678 -33.2678 -32.2102 -32.2102 -32.1933 -32.1933 -32.1816 -32.1816 -32.1589 -32.1589 -32.1449 -32.1449 -32.1248 -32.1248 -32.1122 -32.1122 -32.0987 -32.0987 -32.0697 -32.0697 -32.0601 -32.0601 -32.0367 -32.0367 -32.0255 -32.0255 0.5175 0.5175 0.5245 0.5245 0.5283 0.5283 0.5319 0.5319 0.9686 0.9686 0.9755 0.9755 0.9794 0.9794 0.9865 0.9865 0.9892 0.9892 0.9997 0.9997 6.9523 6.9523 8.1479 8.1479 10.4022 10.4022 11.1512 11.1512 11.4967 11.4967 12.1134 12.1134 12.4561 12.4561 12.4731 12.4731 12.6919 12.6919 12.7701 12.7701 13.1030 13.1030 13.2455 13.2455 13.3069 13.3069 13.4830 13.4830 13.5094 13.5094 13.8564 13.8564 14.0781 14.0781 14.1784 14.1784 14.2983 14.2983 14.4235 14.4235 14.5701 14.5701 14.6776 14.6776 14.8839 14.8839 14.9949 14.9949 15.0821 15.0821 15.1683 15.1683 15.5152 15.5152 15.5392 15.5392 15.5801 15.5801 15.6284 15.6284 15.6629 15.6629 15.9368 15.9368 16.3566 16.3566 16.6291 16.6291 17.1578 17.1578 17.4576 17.4576 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 0.9751 0.9751 0.0647 0.0647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4958 ( 8963 PWs) bands (ev): -63.5862 -63.5862 -63.5779 -63.5779 -63.5705 -63.5705 -63.5650 -63.5650 -63.5635 -63.5635 -63.5577 -63.5577 -33.3603 -33.3603 -33.3469 -33.3469 -33.3416 -33.3416 -33.3302 -33.3302 -33.3136 -33.3136 -33.2918 -33.2918 -32.2028 -32.2028 -32.1985 -32.1985 -32.1753 -32.1753 -32.1524 -32.1524 -32.1455 -32.1455 -32.1293 -32.1293 -32.1081 -32.1081 -32.0880 -32.0880 -32.0809 -32.0809 -32.0634 -32.0634 -32.0367 -32.0367 -32.0314 -32.0314 0.5195 0.5195 0.5225 0.5225 0.5301 0.5301 0.5317 0.5317 0.9709 0.9709 0.9746 0.9746 0.9806 0.9806 0.9855 0.9855 0.9926 0.9926 0.9966 0.9966 7.6835 7.6835 8.3254 8.3254 10.1644 10.1644 10.6576 10.6576 11.8135 11.8135 11.9570 11.9570 12.1919 12.1919 12.5491 12.5491 12.6019 12.6019 12.8599 12.8599 13.2503 13.2503 13.2946 13.2946 13.3299 13.3299 13.5782 13.5782 13.6318 13.6318 13.7533 13.7533 13.8925 13.8925 14.0002 14.0002 14.1912 14.1912 14.2700 14.2700 14.6577 14.6577 14.8338 14.8338 14.9082 14.9082 15.0506 15.0506 15.0676 15.0676 15.1099 15.1099 15.1706 15.1706 15.4163 15.4163 15.5988 15.5988 15.6327 15.6327 15.8816 15.8816 15.9173 15.9173 15.9932 15.9932 16.3553 16.3553 16.5545 16.5545 17.2432 17.2432 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 0.9975 0.9975 0.9913 0.9913 0.8349 0.8349 0.0553 0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8961 PWs) bands (ev): -63.5998 -63.5998 -63.5794 -63.5794 -63.5735 -63.5735 -63.5624 -63.5624 -63.5545 -63.5545 -63.5513 -63.5513 -33.3711 -33.3711 -33.3707 -33.3707 -33.3496 -33.3496 -33.3211 -33.3211 -33.3115 -33.3115 -33.2534 -33.2534 -32.2191 -32.2191 -32.1868 -32.1868 -32.1831 -32.1831 -32.1594 -32.1594 -32.1537 -32.1537 -32.1314 -32.1314 -32.1145 -32.1145 -32.1047 -32.1047 -32.0564 -32.0564 -32.0494 -32.0494 -32.0388 -32.0388 -32.0204 -32.0204 0.5171 0.5171 0.5224 0.5224 0.5277 0.5277 0.5317 0.5317 0.9677 0.9677 0.9736 0.9736 0.9805 0.9805 0.9809 0.9809 0.9900 0.9900 1.0014 1.0014 6.4559 6.4559 8.2825 8.2825 10.1603 10.1603 11.1790 11.1790 12.0660 12.0660 12.2431 12.2431 12.3677 12.3677 12.5152 12.5152 12.6114 12.6114 12.8727 12.8727 13.1242 13.1242 13.2549 13.2549 13.2696 13.2696 13.3535 13.3535 13.3992 13.3992 13.9780 13.9780 14.0259 14.0259 14.1801 14.1801 14.1906 14.1906 14.3043 14.3043 14.5505 14.5505 14.7949 14.7949 14.9007 14.9007 15.2757 15.2757 15.3105 15.3105 15.3474 15.3474 15.4102 15.4102 15.4587 15.4587 15.5341 15.5341 15.6514 15.6514 15.9533 15.9533 16.0714 16.0714 16.2692 16.2692 17.2028 17.2028 17.3978 17.3978 17.8933 17.8933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2479 ( 8990 PWs) bands (ev): -63.5975 -63.5975 -63.5773 -63.5773 -63.5740 -63.5740 -63.5664 -63.5664 -63.5587 -63.5587 -63.5560 -63.5560 -33.3678 -33.3678 -33.3640 -33.3640 -33.3454 -33.3454 -33.3238 -33.3238 -33.3169 -33.3169 -33.2629 -33.2629 -32.2116 -32.2116 -32.1941 -32.1941 -32.1835 -32.1835 -32.1619 -32.1619 -32.1453 -32.1453 -32.1279 -32.1279 -32.1183 -32.1183 -32.0969 -32.0969 -32.0627 -32.0627 -32.0507 -32.0507 -32.0372 -32.0372 -32.0256 -32.0256 0.5174 0.5174 0.5234 0.5234 0.5272 0.5272 0.5317 0.5317 0.9690 0.9690 0.9732 0.9732 0.9779 0.9779 0.9853 0.9853 0.9914 0.9914 0.9983 0.9983 6.7438 6.7438 8.3855 8.3855 10.4293 10.4293 10.9194 10.9194 11.7568 11.7568 12.2198 12.2198 12.4017 12.4017 12.5337 12.5337 12.5813 12.5813 12.7297 12.7297 13.0781 13.0781 13.2524 13.2524 13.2918 13.2918 13.4723 13.4723 13.5061 13.5061 13.9119 13.9119 14.0997 14.0997 14.1607 14.1607 14.2221 14.2221 14.3540 14.3540 14.5116 14.5116 14.6922 14.6922 14.8566 14.8566 15.1702 15.1702 15.1981 15.1981 15.2482 15.2482 15.4594 15.4594 15.5451 15.5451 15.5665 15.5665 15.6466 15.6466 15.9005 15.9005 15.9254 15.9254 16.1721 16.1721 16.4765 16.4765 17.4621 17.4621 17.8281 17.8281 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 0.0570 0.0570 0.0077 0.0077 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 k = 0.2000 0.3464 0.4958 ( 8966 PWs) bands (ev): -63.5880 -63.5880 -63.5771 -63.5771 -63.5697 -63.5697 -63.5649 -63.5649 -63.5621 -63.5621 -63.5595 -63.5595 -33.3589 -33.3589 -33.3517 -33.3517 -33.3425 -33.3425 -33.3305 -33.3305 -33.3148 -33.3148 -33.2874 -33.2874 -32.2073 -32.2073 -32.1961 -32.1961 -32.1803 -32.1803 -32.1544 -32.1544 -32.1472 -32.1472 -32.1320 -32.1320 -32.1083 -32.1083 -32.0825 -32.0825 -32.0757 -32.0757 -32.0615 -32.0615 -32.0373 -32.0373 -32.0281 -32.0281 0.5190 0.5190 0.5231 0.5231 0.5278 0.5278 0.5312 0.5312 0.9701 0.9701 0.9739 0.9739 0.9788 0.9788 0.9856 0.9856 0.9927 0.9927 0.9962 0.9962 7.5176 7.5176 8.3152 8.3152 10.4512 10.4512 10.7366 10.7366 11.4086 11.4086 12.0194 12.0194 12.3342 12.3342 12.3809 12.3809 12.8648 12.8648 13.0026 13.0026 13.2047 13.2047 13.3096 13.3096 13.3214 13.3214 13.5519 13.5519 13.5749 13.5749 13.7024 13.7024 13.9452 13.9452 14.0179 14.0179 14.1957 14.1957 14.2781 14.2781 14.5426 14.5426 14.8769 14.8769 14.9226 14.9226 15.1491 15.1491 15.2213 15.2213 15.2399 15.2399 15.2587 15.2587 15.4464 15.4464 15.5678 15.5678 15.6359 15.6359 15.8125 15.8125 15.9115 15.9115 16.1084 16.1084 16.2513 16.2513 16.5362 16.5362 16.6741 16.6741 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 0.2206 0.2206 0.0014 0.0014 0.0004 0.0004 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 k = 0.2000 0.5774-0.0000 ( 8974 PWs) bands (ev): -63.5925 -63.5925 -63.5820 -63.5820 -63.5765 -63.5765 -63.5614 -63.5614 -63.5566 -63.5566 -63.5559 -63.5559 -33.3708 -33.3708 -33.3669 -33.3669 -33.3557 -33.3557 -33.3153 -33.3153 -33.2982 -33.2982 -33.2670 -33.2670 -32.2166 -32.2166 -32.1841 -32.1841 -32.1788 -32.1788 -32.1553 -32.1553 -32.1515 -32.1515 -32.1213 -32.1213 -32.1068 -32.1068 -32.0967 -32.0967 -32.0779 -32.0779 -32.0615 -32.0615 -32.0480 -32.0480 -32.0241 -32.0241 0.5194 0.5194 0.5245 0.5245 0.5293 0.5293 0.5318 0.5318 0.9689 0.9689 0.9748 0.9748 0.9808 0.9808 0.9871 0.9871 0.9927 0.9927 0.9996 0.9996 7.1377 7.1377 7.6492 7.6492 9.6723 9.6723 11.3966 11.3966 11.9455 11.9455 12.3615 12.3615 12.3792 12.3792 12.3861 12.3861 12.6296 12.6296 12.8478 12.8478 13.1065 13.1065 13.2471 13.2471 13.2605 13.2605 13.4932 13.4932 13.6150 13.6150 13.9974 13.9974 14.0568 14.0568 14.0763 14.0763 14.2509 14.2509 14.3847 14.3847 14.4847 14.4847 14.7713 14.7713 14.8555 14.8555 15.0617 15.0617 15.2732 15.2732 15.3446 15.3446 15.3973 15.3973 15.4357 15.4357 15.4639 15.4639 15.5957 15.5957 15.5983 15.5983 16.0108 16.0108 16.2241 16.2241 17.5789 17.5789 18.5112 18.5112 18.5562 18.5562 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 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2479 ( 8960 PWs) bands (ev): -63.5905 -63.5905 -63.5805 -63.5805 -63.5744 -63.5744 -63.5602 -63.5602 -63.5598 -63.5598 -63.5550 -63.5550 -33.3660 -33.3660 -33.3589 -33.3589 -33.3532 -33.3532 -33.3193 -33.3193 -33.3032 -33.3032 -33.2764 -33.2764 -32.2081 -32.2081 -32.1910 -32.1910 -32.1763 -32.1763 -32.1562 -32.1562 -32.1460 -32.1460 -32.1219 -32.1219 -32.1056 -32.1056 -32.0971 -32.0971 -32.0839 -32.0839 -32.0570 -32.0570 -32.0444 -32.0444 -32.0322 -32.0322 0.5194 0.5194 0.5245 0.5245 0.5304 0.5304 0.5319 0.5319 0.9702 0.9702 0.9768 0.9768 0.9818 0.9818 0.9865 0.9865 0.9906 0.9906 0.9988 0.9988 7.3857 7.3857 7.8693 7.8693 9.9602 9.9602 11.1507 11.1507 11.4725 11.4725 12.3550 12.3550 12.3690 12.3690 12.5731 12.5731 12.6077 12.6077 12.6454 12.6454 13.1245 13.1245 13.2619 13.2619 13.3985 13.3985 13.5192 13.5192 13.6054 13.6054 13.8731 13.8731 14.0745 14.0745 14.1123 14.1123 14.3292 14.3292 14.3474 14.3474 14.5204 14.5204 14.6035 14.6035 14.6764 14.6764 14.9799 14.9799 15.1625 15.1625 15.2667 15.2667 15.4685 15.4685 15.5306 15.5306 15.5510 15.5510 15.5600 15.5600 15.7090 15.7090 15.9160 15.9160 16.1129 16.1129 17.0750 17.0750 17.2895 17.2895 17.8609 17.8609 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 0.0958 0.0958 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 k = 0.2000 0.5774 0.4958 ( 8970 PWs) bands (ev): -63.5819 -63.5819 -63.5768 -63.5768 -63.5710 -63.5710 -63.5683 -63.5683 -63.5632 -63.5632 -63.5614 -63.5614 -33.3574 -33.3574 -33.3503 -33.3503 -33.3353 -33.3353 -33.3252 -33.3252 -33.3135 -33.3135 -33.3004 -33.3004 -32.2030 -32.2030 -32.1878 -32.1878 -32.1698 -32.1698 -32.1551 -32.1551 -32.1419 -32.1419 -32.1333 -32.1333 -32.1079 -32.1079 -32.0897 -32.0897 -32.0801 -32.0801 -32.0637 -32.0637 -32.0483 -32.0483 -32.0349 -32.0349 0.5200 0.5200 0.5241 0.5241 0.5303 0.5303 0.5337 0.5337 0.9729 0.9729 0.9796 0.9796 0.9819 0.9819 0.9840 0.9840 0.9905 0.9905 0.9974 0.9974 8.0050 8.0050 8.2902 8.2902 10.2473 10.2473 10.5628 10.5628 11.0060 11.0060 11.9298 11.9298 12.4459 12.4459 12.4929 12.4929 12.6844 12.6844 12.9117 12.9117 13.2345 13.2345 13.2882 13.2882 13.3785 13.3785 13.3944 13.3944 13.5683 13.5683 13.7712 13.7712 14.0055 14.0055 14.0430 14.0430 14.2406 14.2406 14.3032 14.3032 14.4779 14.4779 14.8417 14.8417 14.8530 14.8530 14.9286 14.9286 15.0322 15.0322 15.0857 15.0857 15.2749 15.2749 15.4447 15.4447 15.5922 15.5922 15.6220 15.6220 15.7993 15.7993 15.9579 15.9579 16.0193 16.0193 16.2370 16.2370 16.4220 16.4220 16.6125 16.6125 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 0.9993 0.9993 0.9678 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.1320 ev ! total energy = -1570.96788972 Ry Harris-Foulkes estimate = -1570.96788972 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -691.57118680 Ry hartree contribution = 418.18280336 Ry xc contribution = -222.77358876 Ry ewald contribution = -1074.80503407 Ry smearing contrib. (-TS) = -0.00088345 Ry convergence has been achieved in 10 iterations Writing output data file Mn3Ga.save init_run : 2.94s CPU 3.05s WALL ( 1 calls) electrons : 94.37s CPU 95.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.70s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 83.00s CPU 83.80s WALL ( 10 calls) sum_band : 10.33s CPU 10.40s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.01s CPU 1.02s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 315 calls) cegterg : 79.89s CPU 80.63s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.43s WALL ( 150 calls) addusdens : 0.27s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 49.90s CPU 50.35s WALL ( 640 calls) s_psi : 3.14s CPU 3.16s WALL ( 640 calls) g_psi : 0.12s CPU 0.11s WALL ( 475 calls) cdiaghg : 17.96s CPU 18.33s WALL ( 625 calls) cegterg:over : 3.85s CPU 3.80s WALL ( 475 calls) cegterg:upda : 3.36s CPU 3.34s WALL ( 475 calls) cegterg:last : 1.21s CPU 1.21s WALL ( 150 calls) cdiaghg:chol : 1.06s CPU 1.15s WALL ( 625 calls) cdiaghg:inve : 0.90s CPU 0.86s WALL ( 625 calls) cdiaghg:para : 1.53s CPU 1.55s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 40.90s CPU 41.35s WALL ( 640 calls) h_psi:vnl : 8.78s CPU 8.76s WALL ( 640 calls) add_vuspsi : 4.63s CPU 4.65s WALL ( 640 calls) General routines calbec : 5.64s CPU 5.60s WALL ( 790 calls) fft : 0.09s CPU 0.07s WALL ( 205 calls) fftw : 45.78s CPU 46.38s WALL ( 269792 calls) Parallel routines fft_scatter : 15.27s CPU 15.25s WALL ( 269997 calls) PWSCF : 1m41.23s CPU 1m43.45s WALL This run was terminated on: 18:42:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=