Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:48 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 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 55 55 15 3085 3085 441 Max 56 56 16 3090 3090 448 Sum 1993 1993 547 111095 111095 15949 bravais-lattice index = 14 lattice parameter (alat) = 9.5110 a.u. unit-cell volume = 1149.3877 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 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)= 9.510991 celldm(2)= 1.000000 celldm(3)= 1.542619 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.542619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.648248 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 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 ) ( -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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2160828), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2160828), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2160828), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2160828), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2160828), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 111095 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 770, 166) NL pseudopotentials 1.89 Mb ( 385, 322) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3087) G-vector shells 0.01 Mb ( 1439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.80 Mb ( 770, 664) Each subspace H/S matrix 0.42 Mb ( 166, 166) Each matrix 1.63 Mb ( 322, 2, 166) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 137.88211, renormalised to 138.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 23.5 secs total energy = -1871.80245833 Ry Harris-Foulkes estimate = -1873.27954694 Ry estimated scf accuracy < 1.96987244 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.2 total cpu time spent up to now is 36.3 secs total energy = -1869.24059967 Ry Harris-Foulkes estimate = -1874.29009570 Ry estimated scf accuracy < 26.76283874 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.5 total cpu time spent up to now is 47.1 secs total energy = -1871.62457410 Ry Harris-Foulkes estimate = -1873.62837080 Ry estimated scf accuracy < 9.06766123 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.2 total cpu time spent up to now is 58.1 secs total energy = -1872.42256326 Ry Harris-Foulkes estimate = -1872.80268065 Ry estimated scf accuracy < 1.37886015 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-04, avg # of iterations = 3.1 total cpu time spent up to now is 67.1 secs total energy = -1872.55673687 Ry Harris-Foulkes estimate = -1872.64913915 Ry estimated scf accuracy < 0.73766053 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 1.2 total cpu time spent up to now is 74.5 secs total energy = -1872.54596332 Ry Harris-Foulkes estimate = -1872.59198001 Ry estimated scf accuracy < 0.41215570 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 3.2 total cpu time spent up to now is 83.0 secs total energy = -1872.55433799 Ry Harris-Foulkes estimate = -1872.56011011 Ry estimated scf accuracy < 0.05680561 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 3.8 total cpu time spent up to now is 92.0 secs total energy = -1872.55546932 Ry Harris-Foulkes estimate = -1872.55659744 Ry estimated scf accuracy < 0.00816327 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-06, avg # of iterations = 3.1 total cpu time spent up to now is 100.6 secs total energy = -1872.55587207 Ry Harris-Foulkes estimate = -1872.55594418 Ry estimated scf accuracy < 0.00027435 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.9 total cpu time spent up to now is 109.4 secs total energy = -1872.55590684 Ry Harris-Foulkes estimate = -1872.55594254 Ry estimated scf accuracy < 0.00024478 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.5 total cpu time spent up to now is 117.0 secs total energy = -1872.55592668 Ry Harris-Foulkes estimate = -1872.55593381 Ry estimated scf accuracy < 0.00006695 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 1.3 total cpu time spent up to now is 124.5 secs total energy = -1872.55593031 Ry Harris-Foulkes estimate = -1872.55593041 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 3.3 total cpu time spent up to now is 134.5 secs total energy = -1872.55593038 Ry Harris-Foulkes estimate = -1872.55593040 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-11, avg # of iterations = 1.6 total cpu time spent up to now is 142.1 secs total energy = -1872.55593039 Ry Harris-Foulkes estimate = -1872.55593039 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 1.4 total cpu time spent up to now is 149.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13871 PWs) bands (ev): -77.4452 -77.4452 -77.4450 -77.4450 -77.4170 -77.4170 -77.4170 -77.4170 -77.4151 -77.4151 -77.4151 -77.4151 -43.2241 -43.2241 -43.1634 -43.1634 -43.1624 -43.1624 -43.1494 -43.1494 -43.1486 -43.1486 -43.0804 -43.0804 -43.0804 -43.0804 -41.5198 -41.5198 -41.5189 -41.5189 -41.4640 -41.4640 -41.4637 -41.4637 -41.3776 -41.3776 -41.3764 -41.3764 -41.3486 -41.3486 -41.3476 -41.3476 -41.3284 -41.3284 -41.3283 -41.3283 -41.3016 -41.3016 -41.3005 -41.3005 -19.9063 -19.9063 -19.3000 -19.3000 -19.1729 -19.1729 1.3384 1.3384 3.1484 3.1484 5.0389 5.0389 6.2150 6.2150 6.7880 6.7880 7.4388 7.4388 8.7082 8.7082 9.0874 9.0874 9.1628 9.1628 9.9543 9.9543 9.9904 9.9904 10.0498 10.0498 10.1199 10.1199 11.0148 11.0148 11.0788 11.0788 11.1242 11.1242 11.3846 11.3846 11.3932 11.3932 11.5809 11.5809 11.6113 11.6113 11.7267 11.7267 11.7324 11.7324 11.8404 11.8404 11.8987 11.8987 11.9114 11.9114 12.0585 12.0585 12.1187 12.1187 12.5468 12.5468 12.5724 12.5724 13.1805 13.1805 13.1887 13.1887 13.5525 13.5525 13.5784 13.5784 13.5806 13.5806 13.6291 13.6291 13.6350 13.6350 13.6355 13.6355 13.7040 13.7040 13.7124 13.7124 13.7143 13.7143 13.7334 13.7334 14.2191 14.2191 14.7125 14.7125 14.7292 14.7292 15.1578 15.1578 15.2491 15.2491 15.2954 15.2954 15.4164 15.4164 16.4989 16.4989 16.5368 16.5368 16.6991 16.6991 16.7442 16.7442 17.0018 17.0018 17.0171 17.0171 17.0459 17.0459 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2161 ( 13926 PWs) bands (ev): -77.4469 -77.4469 -77.4453 -77.4453 -77.4165 -77.4165 -77.4165 -77.4165 -77.4159 -77.4159 -77.4159 -77.4159 -43.2241 -43.2241 -43.1631 -43.1631 -43.1628 -43.1628 -43.1492 -43.1492 -43.1489 -43.1489 -43.0809 -43.0809 -43.0805 -43.0805 -41.5196 -41.5196 -41.5192 -41.5192 -41.4638 -41.4638 -41.4638 -41.4638 -41.3773 -41.3773 -41.3768 -41.3768 -41.3484 -41.3484 -41.3483 -41.3483 -41.3286 -41.3286 -41.3284 -41.3284 -41.3013 -41.3013 -41.3008 -41.3008 -19.9063 -19.9063 -19.3000 -19.3000 -19.1729 -19.1729 1.5047 1.5047 2.6601 2.6601 5.5986 5.5986 6.3094 6.3094 6.9152 6.9152 7.2297 7.2297 8.4717 8.4717 9.3369 9.3369 9.4124 9.4124 9.6191 9.6191 9.9874 9.9874 10.0480 10.0480 10.2423 10.2423 10.3232 10.3232 10.4181 10.4181 11.2888 11.2888 11.4235 11.4235 11.4307 11.4307 11.4309 11.4309 11.6561 11.6561 11.6688 11.6688 11.7375 11.7375 11.7517 11.7517 11.8781 11.8781 12.1468 12.1468 12.2030 12.2030 12.2053 12.2053 12.4773 12.4773 12.5130 12.5130 13.5393 13.5393 13.5654 13.5654 13.5785 13.5785 13.5946 13.5946 13.6257 13.6257 13.6318 13.6318 13.6370 13.6370 13.6992 13.6992 13.7086 13.7086 13.7224 13.7224 13.9166 13.9166 13.9530 13.9530 14.3584 14.3584 14.7200 14.7200 14.7269 14.7269 14.9710 14.9710 15.0240 15.0240 15.5847 15.5847 15.7951 15.7951 15.8128 15.8128 16.1839 16.1839 16.6692 16.6692 16.9378 16.9378 16.9472 16.9472 17.4763 17.4763 17.5695 17.5695 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 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13889 PWs) bands (ev): -77.4437 -77.4437 -77.4432 -77.4432 -77.4186 -77.4186 -77.4184 -77.4184 -77.4159 -77.4159 -77.4158 -77.4158 -43.2242 -43.2242 -43.1591 -43.1591 -43.1586 -43.1586 -43.1456 -43.1456 -43.1452 -43.1452 -43.0866 -43.0866 -43.0864 -43.0864 -41.5111 -41.5111 -41.5106 -41.5106 -41.4597 -41.4597 -41.4595 -41.4595 -41.3816 -41.3816 -41.3808 -41.3808 -41.3496 -41.3496 -41.3488 -41.3488 -41.3339 -41.3339 -41.3336 -41.3336 -41.3058 -41.3058 -41.3051 -41.3051 -19.9066 -19.9066 -19.3004 -19.3004 -19.1730 -19.1730 1.6472 1.6472 3.3880 3.3880 5.3195 5.3195 5.6713 5.6713 6.3061 6.3061 6.4476 6.4476 8.6094 8.6094 8.7159 8.7159 9.4234 9.4234 9.9675 9.9675 10.0357 10.0357 10.0627 10.0627 10.5496 10.5496 10.7957 10.7957 11.2556 11.2556 11.4081 11.4081 11.4990 11.4990 11.5893 11.5893 11.6044 11.6044 11.7014 11.7014 11.7449 11.7449 11.7654 11.7654 11.8285 11.8285 11.9301 11.9301 12.0236 12.0236 12.0560 12.0560 12.0884 12.0884 12.3886 12.3886 12.4328 12.4328 13.1788 13.1788 13.1869 13.1869 13.4523 13.4523 13.4851 13.4851 13.5466 13.5466 13.5659 13.5659 13.6409 13.6409 13.6572 13.6572 13.7224 13.7224 13.8456 13.8456 13.8754 13.8754 14.0601 14.0601 14.1554 14.1554 14.6707 14.6707 14.7397 14.7397 15.0851 15.0851 15.1423 15.1423 15.5737 15.5737 15.5839 15.5839 16.4120 16.4120 16.4326 16.4326 16.4978 16.4978 17.0286 17.0286 17.2057 17.2057 18.0245 18.0245 18.0707 18.0707 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 k = 0.0000 0.2309 0.2161 ( 13910 PWs) bands (ev): -77.4434 -77.4434 -77.4433 -77.4433 -77.4187 -77.4187 -77.4186 -77.4186 -77.4162 -77.4162 -77.4161 -77.4161 -43.2242 -43.2242 -43.1590 -43.1590 -43.1588 -43.1588 -43.1456 -43.1456 -43.1454 -43.1454 -43.0866 -43.0866 -43.0863 -43.0863 -41.5110 -41.5110 -41.5108 -41.5108 -41.4597 -41.4597 -41.4596 -41.4596 -41.3814 -41.3814 -41.3810 -41.3810 -41.3494 -41.3494 -41.3490 -41.3490 -41.3338 -41.3338 -41.3337 -41.3337 -41.3057 -41.3057 -41.3053 -41.3053 -19.9066 -19.9066 -19.3004 -19.3004 -19.1730 -19.1730 1.8093 1.8093 2.9349 2.9349 5.6967 5.6967 5.8248 5.8248 6.3066 6.3066 6.4680 6.4680 8.4698 8.4698 8.9164 8.9164 9.4647 9.4647 9.6266 9.6266 9.8102 9.8102 9.8861 9.8861 10.5182 10.5182 10.7355 10.7355 11.1634 11.1634 11.2578 11.2578 11.5005 11.5005 11.5161 11.5161 11.6855 11.6855 11.7525 11.7525 11.7887 11.7887 11.8073 11.8073 11.8386 11.8386 11.9229 11.9229 12.0801 12.0801 12.1718 12.1718 12.2231 12.2231 12.3916 12.3916 12.4358 12.4358 13.3433 13.3433 13.4297 13.4297 13.4557 13.4557 13.5627 13.5627 13.6123 13.6123 13.6462 13.6462 13.6896 13.6896 13.7214 13.7214 13.7628 13.7628 13.8252 13.8252 13.9703 13.9703 14.0903 14.0903 14.3462 14.3462 14.6592 14.6592 14.7958 14.7958 14.9204 14.9204 14.9522 14.9522 15.6926 15.6926 15.8946 15.8946 16.0187 16.0187 16.2290 16.2290 16.4352 16.4352 16.5923 16.5923 17.1359 17.1359 17.3404 17.3404 17.7770 17.7770 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 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13876 PWs) bands (ev): -77.4374 -77.4374 -77.4369 -77.4369 -77.4242 -77.4242 -77.4242 -77.4242 -77.4161 -77.4161 -77.4160 -77.4160 -43.2243 -43.2243 -43.1552 -43.1552 -43.1548 -43.1548 -43.1327 -43.1327 -43.1323 -43.1323 -43.1005 -43.1005 -43.1001 -43.1001 -41.4958 -41.4958 -41.4955 -41.4955 -41.4481 -41.4481 -41.4480 -41.4480 -41.3963 -41.3963 -41.3960 -41.3960 -41.3528 -41.3528 -41.3521 -41.3521 -41.3382 -41.3382 -41.3376 -41.3376 -41.3136 -41.3136 -41.3129 -41.3129 -19.9071 -19.9071 -19.3012 -19.3012 -19.1731 -19.1731 2.5501 2.5501 3.7976 3.7976 4.3044 4.3044 5.2835 5.2835 6.0041 6.0041 6.0062 6.0062 8.0121 8.0121 8.2894 8.2894 9.2336 9.2336 9.8794 9.8794 10.1340 10.1340 10.3252 10.3252 10.5987 10.5987 10.9906 10.9906 11.0122 11.0122 11.0449 11.0449 11.2284 11.2284 11.4078 11.4078 11.9499 11.9499 11.9757 11.9757 11.9830 11.9830 11.9994 11.9994 12.1342 12.1342 12.1856 12.1856 12.2184 12.2184 12.4193 12.4193 12.4491 12.4491 12.4939 12.4939 12.5214 12.5214 12.9421 12.9421 13.1252 13.1252 13.1489 13.1489 13.1772 13.1772 13.4672 13.4672 13.5534 13.5534 13.6335 13.6335 13.6588 13.6588 13.7284 13.7284 13.7341 13.7341 13.9785 13.9785 14.0655 14.0655 14.5509 14.5509 14.6130 14.6130 14.8637 14.8637 14.9337 14.9337 15.4016 15.4016 16.0482 16.0482 16.2183 16.2183 16.4802 16.4802 17.0864 17.0864 17.1109 17.1109 17.3877 17.3877 17.5407 17.5407 18.0494 18.0494 18.7482 18.7482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2161 ( 13877 PWs) bands (ev): -77.4376 -77.4376 -77.4373 -77.4373 -77.4243 -77.4243 -77.4240 -77.4240 -77.4161 -77.4161 -77.4155 -77.4155 -43.2243 -43.2243 -43.1552 -43.1552 -43.1548 -43.1548 -43.1326 -43.1326 -43.1323 -43.1323 -43.1006 -43.1006 -43.1003 -43.1003 -41.4958 -41.4958 -41.4955 -41.4955 -41.4481 -41.4481 -41.4480 -41.4480 -41.3963 -41.3963 -41.3960 -41.3960 -41.3527 -41.3527 -41.3523 -41.3523 -41.3381 -41.3381 -41.3377 -41.3377 -41.3134 -41.3134 -41.3130 -41.3130 -19.9071 -19.9071 -19.3012 -19.3012 -19.1731 -19.1731 2.6997 2.6997 3.6403 3.6403 4.1944 4.1944 5.0820 5.0820 6.0142 6.0142 6.1923 6.1923 8.4363 8.4363 8.5055 8.5055 9.4661 9.4661 9.6770 9.6770 9.8351 9.8351 10.1047 10.1047 10.2789 10.2789 10.6764 10.6764 11.0720 11.0720 11.2171 11.2171 11.3948 11.3948 11.6380 11.6380 11.8845 11.8845 11.9002 11.9002 11.9916 11.9916 12.0535 12.0535 12.0836 12.0836 12.1226 12.1226 12.1809 12.1809 12.2675 12.2675 12.4479 12.4479 12.5153 12.5153 12.8205 12.8205 12.9531 12.9531 13.0359 13.0359 13.1825 13.1825 13.4350 13.4350 13.5880 13.5880 13.6475 13.6475 13.7064 13.7064 13.7180 13.7180 13.7662 13.7662 13.9041 13.9041 14.0376 14.0376 14.2842 14.2842 14.3640 14.3640 14.6851 14.6851 14.7974 14.7974 14.9921 14.9921 15.1791 15.1791 15.6636 15.6636 16.0924 16.0924 16.1216 16.1216 16.1580 16.1580 16.9001 16.9001 16.9530 16.9530 17.4180 17.4180 17.8717 17.8717 18.5469 18.5469 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 0.8777 0.8777 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13895 PWs) bands (ev): -77.4393 -77.4393 -77.4383 -77.4383 -77.4230 -77.4230 -77.4228 -77.4228 -77.4168 -77.4168 -77.4156 -77.4156 -43.2243 -43.2243 -43.1555 -43.1555 -43.1554 -43.1554 -43.1365 -43.1365 -43.1361 -43.1361 -43.0969 -43.0969 -43.0966 -43.0966 -41.4985 -41.4985 -41.4983 -41.4983 -41.4521 -41.4521 -41.4520 -41.4520 -41.3917 -41.3917 -41.3914 -41.3914 -41.3524 -41.3524 -41.3516 -41.3516 -41.3366 -41.3366 -41.3362 -41.3362 -41.3128 -41.3128 -41.3123 -41.3123 -19.9070 -19.9070 -19.3010 -19.3010 -19.1730 -19.1730 2.2539 2.2539 3.8105 3.8105 4.9997 4.9997 5.1539 5.1539 5.7315 5.7315 5.8178 5.8178 8.3549 8.3549 8.8620 8.8620 9.1745 9.1745 9.8174 9.8174 9.8344 9.8344 10.2567 10.2567 10.8291 10.8291 10.8707 10.8707 10.9986 10.9986 11.1705 11.1705 11.3590 11.3590 11.5509 11.5509 11.6561 11.6561 11.7026 11.7026 11.8490 11.8490 12.0295 12.0295 12.0745 12.0745 12.0858 12.0858 12.2117 12.2117 12.3775 12.3775 12.3922 12.3922 12.5323 12.5323 12.5951 12.5951 12.9979 12.9979 13.1755 13.1755 13.2084 13.2084 13.3501 13.3501 13.3645 13.3645 13.4838 13.4838 13.5121 13.5121 13.6148 13.6148 13.7938 13.7938 13.8564 13.8564 13.9812 13.9812 14.1397 14.1397 14.5687 14.5687 14.5997 14.5997 14.8275 14.8275 15.0402 15.0402 15.2327 15.2327 15.8064 15.8064 16.1247 16.1247 16.5659 16.5659 16.8996 16.8996 17.1379 17.1379 17.3947 17.3947 17.6563 17.6563 17.8493 17.8493 18.5098 18.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2161 ( 13893 PWs) bands (ev): -77.4393 -77.4393 -77.4388 -77.4388 -77.4228 -77.4228 -77.4227 -77.4227 -77.4161 -77.4161 -77.4159 -77.4159 -43.2243 -43.2243 -43.1555 -43.1555 -43.1553 -43.1553 -43.1364 -43.1364 -43.1362 -43.1362 -43.0970 -43.0970 -43.0967 -43.0967 -41.4984 -41.4984 -41.4983 -41.4983 -41.4521 -41.4521 -41.4520 -41.4520 -41.3917 -41.3917 -41.3915 -41.3915 -41.3522 -41.3522 -41.3518 -41.3518 -41.3365 -41.3365 -41.3363 -41.3363 -41.3127 -41.3127 -41.3124 -41.3124 -19.9070 -19.9070 -19.3010 -19.3010 -19.1730 -19.1730 2.4079 2.4079 3.4450 3.4450 5.0300 5.0300 5.2859 5.2859 5.5748 5.5748 6.0098 6.0098 8.4388 8.4388 9.0911 9.0911 9.5116 9.5116 9.5386 9.5386 9.8353 9.8353 9.9955 9.9955 10.5449 10.5449 10.8417 10.8417 11.1115 11.1115 11.1376 11.1376 11.4582 11.4582 11.5676 11.5676 11.6409 11.6409 11.6501 11.6501 11.7921 11.7921 12.0393 12.0393 12.0537 12.0537 12.0856 12.0856 12.2554 12.2554 12.2942 12.2942 12.3348 12.3348 12.5112 12.5112 12.8019 12.8019 13.0388 13.0388 13.2318 13.2318 13.2817 13.2817 13.3444 13.3444 13.4546 13.4546 13.5794 13.5794 13.6272 13.6272 13.8415 13.8415 13.8850 13.8850 13.9723 13.9723 14.0495 14.0495 14.1754 14.1754 14.3427 14.3427 14.6406 14.6406 14.7824 14.7824 14.8979 14.8979 15.0146 15.0146 15.7015 15.7015 15.8139 15.8139 16.2110 16.2110 16.2529 16.2529 17.1963 17.1963 17.3410 17.3410 17.4262 17.4262 17.5849 17.5849 17.8795 17.8795 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 0.0887 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13878 PWs) bands (ev): -77.4344 -77.4344 -77.4334 -77.4334 -77.4280 -77.4280 -77.4272 -77.4272 -77.4164 -77.4164 -77.4154 -77.4154 -43.2243 -43.2243 -43.1540 -43.1540 -43.1539 -43.1539 -43.1244 -43.1244 -43.1242 -43.1242 -43.1090 -43.1090 -43.1087 -43.1087 -41.4896 -41.4896 -41.4895 -41.4895 -41.4442 -41.4442 -41.4441 -41.4441 -41.4033 -41.4033 -41.4032 -41.4032 -41.3545 -41.3545 -41.3538 -41.3538 -41.3348 -41.3348 -41.3342 -41.3342 -41.3191 -41.3191 -41.3187 -41.3187 -19.9072 -19.9072 -19.3014 -19.3014 -19.1731 -19.1731 3.3662 3.3662 3.4415 3.4415 4.5676 4.5676 4.6149 4.6149 5.2098 5.2098 6.3049 6.3049 8.0436 8.0436 8.4486 8.4486 9.1674 9.1674 9.3635 9.3635 10.4888 10.4888 10.5149 10.5149 10.7408 10.7408 10.7836 10.7836 11.1026 11.1026 11.1988 11.1988 11.3036 11.3036 11.3345 11.3345 11.6474 11.6474 11.7720 11.7720 11.8554 11.8554 11.9759 11.9759 12.1227 12.1227 12.3564 12.3564 12.4457 12.4457 12.4836 12.4836 12.6660 12.6660 12.7149 12.7149 12.8531 12.8531 12.9165 12.9165 12.9758 12.9758 13.0108 13.0108 13.1623 13.1623 13.2997 13.2997 13.4374 13.4374 13.4684 13.4684 13.4883 13.4883 13.5757 13.5757 13.9388 13.9388 14.0353 14.0353 14.2799 14.2799 14.5018 14.5018 14.6741 14.6741 14.8758 14.8758 15.2090 15.2090 15.5562 15.5562 15.9371 15.9371 16.3807 16.3807 16.5488 16.5488 16.7168 16.7168 17.5465 17.5465 17.6226 17.6226 18.0237 18.0237 18.1519 18.1519 18.2593 18.2593 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 0.9076 0.9076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2161 ( 13886 PWs) bands (ev): -77.4346 -77.4346 -77.4336 -77.4336 -77.4282 -77.4282 -77.4273 -77.4273 -77.4160 -77.4160 -77.4157 -77.4157 -43.2243 -43.2243 -43.1540 -43.1540 -43.1539 -43.1539 -43.1244 -43.1244 -43.1242 -43.1242 -43.1090 -43.1090 -43.1087 -43.1087 -41.4896 -41.4896 -41.4895 -41.4895 -41.4442 -41.4442 -41.4442 -41.4442 -41.4034 -41.4034 -41.4032 -41.4032 -41.3543 -41.3543 -41.3541 -41.3541 -41.3347 -41.3347 -41.3344 -41.3344 -41.3190 -41.3190 -41.3188 -41.3188 -19.9072 -19.9072 -19.3014 -19.3014 -19.1731 -19.1731 3.4545 3.4545 3.6413 3.6413 4.2155 4.2155 4.6248 4.6248 5.0441 5.0441 6.1136 6.1136 8.6923 8.6923 8.8183 8.8183 9.2604 9.2604 9.6463 9.6463 9.9393 9.9393 10.2928 10.2928 10.4512 10.4512 10.8133 10.8133 11.0200 11.0200 11.2120 11.2120 11.4319 11.4319 11.5842 11.5842 11.7085 11.7085 11.7254 11.7254 11.8990 11.8990 11.9597 11.9597 11.9762 11.9762 12.2580 12.2580 12.2861 12.2861 12.4804 12.4804 12.5453 12.5453 12.6104 12.6104 12.8896 12.8896 12.9396 12.9396 12.9879 12.9879 13.1220 13.1220 13.2253 13.2253 13.3784 13.3784 13.4262 13.4262 13.6217 13.6217 13.7490 13.7490 13.9206 13.9206 13.9920 13.9920 14.1214 14.1214 14.3164 14.3164 14.5383 14.5383 14.5980 14.5980 14.7006 14.7006 14.9277 14.9277 15.2627 15.2627 15.7598 15.7598 15.9168 15.9168 16.0631 16.0631 16.1238 16.1238 16.3794 16.3794 17.6234 17.6234 17.7495 17.7495 18.6706 18.6706 18.7623 18.7623 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 0.4017 0.4017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.3110 ev ! total energy = -1872.55593039 Ry Harris-Foulkes estimate = -1872.55593039 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1279.36518557 Ry hartree contribution = 709.14867040 Ry xc contribution = -229.06971624 Ry ewald contribution = -1073.26909944 Ry smearing contrib. (-TS) = -0.00059954 Ry convergence has been achieved in 15 iterations Writing output data file TixCoGex6.save init_run : 3.02s CPU 4.03s WALL ( 1 calls) electrons : 143.23s CPU 145.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 3.61s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 125.19s CPU 126.55s WALL ( 15 calls) sum_band : 16.75s CPU 16.92s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 1.12s CPU 1.13s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.41s WALL ( 310 calls) cegterg : 118.93s CPU 119.89s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 150 calls) addusdens : 0.12s CPU 0.13s WALL ( 15 calls) Called by *egterg: h_psi : 74.97s CPU 75.60s WALL ( 597 calls) s_psi : 4.54s CPU 4.58s WALL ( 597 calls) g_psi : 0.14s CPU 0.17s WALL ( 437 calls) cdiaghg : 24.29s CPU 24.52s WALL ( 587 calls) cegterg:over : 6.25s CPU 6.25s WALL ( 437 calls) cegterg:upda : 5.15s CPU 5.14s WALL ( 437 calls) cegterg:last : 2.16s CPU 2.20s WALL ( 150 calls) cdiaghg:chol : 1.65s CPU 1.60s WALL ( 587 calls) cdiaghg:inve : 1.10s CPU 1.20s WALL ( 587 calls) cdiaghg:para : 2.27s CPU 2.19s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 61.19s CPU 61.78s WALL ( 597 calls) h_psi:vnl : 13.27s CPU 13.35s WALL ( 597 calls) add_vuspsi : 6.70s CPU 6.75s WALL ( 597 calls) General routines calbec : 9.26s CPU 9.28s WALL ( 747 calls) fft : 0.12s CPU 0.13s WALL ( 300 calls) fftw : 69.52s CPU 70.31s WALL ( 289464 calls) Parallel routines fft_scatter : 20.18s CPU 20.45s WALL ( 289764 calls) PWSCF : 2m30.11s CPU 2m35.75s WALL This run was terminated on: 17:10:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=