Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:50 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 56 56 15 3128 3128 447 Max 57 57 16 3133 3133 452 Sum 2017 2017 559 112669 112669 16155 bravais-lattice index = 14 lattice parameter (alat) = 9.5507 a.u. unit-cell volume = 1165.5675 (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)= 9.550675 celldm(2)= 1.000000 celldm(3)= 1.544915 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 1.544915 ) 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 0.647285 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 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 0.2157616), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2157616), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2157616), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2157616), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2157616), 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: 112669 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.04 Mb ( 806, 166) NL pseudopotentials 1.98 Mb ( 403, 322) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3130) G-vector shells 0.01 Mb ( 1446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.17 Mb ( 806, 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 137.99224, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 18.2 secs total energy = -1881.83777466 Ry Harris-Foulkes estimate = -1883.07229598 Ry estimated scf accuracy < 1.68835240 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.4 total cpu time spent up to now is 30.8 secs total energy = -1881.98124955 Ry Harris-Foulkes estimate = -1882.60187595 Ry estimated scf accuracy < 1.09973929 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 42.4 secs total energy = -1882.13199555 Ry Harris-Foulkes estimate = -1882.61436991 Ry estimated scf accuracy < 1.66817000 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 4.7 total cpu time spent up to now is 53.3 secs total energy = -1882.34292279 Ry Harris-Foulkes estimate = -1882.40981890 Ry estimated scf accuracy < 0.19291134 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.7 total cpu time spent up to now is 62.8 secs total energy = -1882.36625573 Ry Harris-Foulkes estimate = -1882.38026078 Ry estimated scf accuracy < 0.04932835 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.5 total cpu time spent up to now is 71.4 secs total energy = -1882.37315214 Ry Harris-Foulkes estimate = -1882.37727301 Ry estimated scf accuracy < 0.01981606 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.8 total cpu time spent up to now is 79.3 secs total energy = -1882.37502939 Ry Harris-Foulkes estimate = -1882.37507593 Ry estimated scf accuracy < 0.00011248 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 4.4 total cpu time spent up to now is 91.8 secs total energy = -1882.37510358 Ry Harris-Foulkes estimate = -1882.37511494 Ry estimated scf accuracy < 0.00002878 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.7 secs total energy = -1882.37510711 Ry Harris-Foulkes estimate = -1882.37510803 Ry estimated scf accuracy < 0.00000194 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.6 total cpu time spent up to now is 111.5 secs total energy = -1882.37510760 Ry Harris-Foulkes estimate = -1882.37510772 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.1 total cpu time spent up to now is 120.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14113 PWs) bands (ev): -77.0602 -77.0602 -77.0591 -77.0591 -77.0314 -77.0314 -77.0314 -77.0314 -77.0312 -77.0312 -77.0312 -77.0312 -47.6774 -47.6774 -42.7756 -42.7756 -42.7751 -42.7751 -42.7625 -42.7625 -42.7622 -42.7622 -42.6964 -42.6964 -42.6963 -42.6963 -41.1307 -41.1307 -41.1303 -41.1303 -41.0818 -41.0818 -41.0816 -41.0816 -40.9871 -40.9871 -40.9864 -40.9864 -40.9566 -40.9566 -40.9562 -40.9562 -40.9486 -40.9486 -40.9484 -40.9484 -40.9153 -40.9153 -40.9145 -40.9145 -22.0037 -22.0037 -14.3041 -14.3041 -14.2853 -14.2853 1.7332 1.7332 3.3672 3.3672 5.4512 5.4512 6.4668 6.4668 7.1425 7.1425 7.7654 7.7654 9.0883 9.0883 9.2561 9.2561 9.3055 9.3055 10.3801 10.3801 10.3882 10.3882 10.4162 10.4162 10.4758 10.4758 11.2725 11.2725 11.3572 11.3572 11.3588 11.3588 11.7644 11.7644 11.7741 11.7741 11.9270 11.9270 12.1247 12.1247 12.1307 12.1307 12.1580 12.1580 12.2245 12.2245 12.2752 12.2752 12.2911 12.2911 12.4397 12.4397 12.4803 12.4803 12.6026 12.6026 12.6764 12.6764 13.5633 13.5633 13.5728 13.5728 13.9330 13.9330 13.9406 13.9406 13.9577 13.9577 13.9939 13.9939 14.0026 14.0026 14.0088 14.0088 14.0708 14.0708 14.0719 14.0719 14.0883 14.0883 14.1012 14.1012 14.6619 14.6619 15.0625 15.0625 15.0729 15.0729 15.4290 15.4290 15.6794 15.6794 15.7904 15.7904 15.8238 15.8238 17.0282 17.0282 17.2846 17.2846 18.3357 18.3357 18.5513 18.5513 18.6383 18.6383 19.1836 19.1836 19.5134 19.5134 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 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2158 ( 14088 PWs) bands (ev): -77.0596 -77.0596 -77.0594 -77.0594 -77.0317 -77.0317 -77.0317 -77.0317 -77.0305 -77.0305 -77.0305 -77.0305 -47.6773 -47.6773 -42.7756 -42.7756 -42.7750 -42.7750 -42.7626 -42.7626 -42.7621 -42.7621 -42.6964 -42.6964 -42.6963 -42.6963 -41.1307 -41.1307 -41.1302 -41.1302 -41.0816 -41.0816 -41.0814 -41.0814 -40.9871 -40.9871 -40.9865 -40.9865 -40.9567 -40.9567 -40.9563 -40.9563 -40.9485 -40.9485 -40.9484 -40.9484 -40.9152 -40.9152 -40.9146 -40.9146 -22.0037 -22.0037 -14.3041 -14.3041 -14.2853 -14.2853 1.9404 1.9404 2.8787 2.8787 5.8259 5.8259 6.6744 6.6744 7.2535 7.2535 7.5842 7.5842 8.8111 8.8111 9.4498 9.4498 9.4942 9.4942 10.0129 10.0129 10.4044 10.4044 10.4667 10.4667 10.5973 10.5973 10.6719 10.6719 10.8227 10.8227 11.6386 11.6386 11.7971 11.7971 11.8230 11.8230 11.9260 11.9260 12.0335 12.0335 12.0436 12.0436 12.1360 12.1360 12.1523 12.1523 12.2453 12.2453 12.4239 12.4239 12.4413 12.4413 12.4931 12.4931 12.6970 12.6970 12.8483 12.8483 13.9042 13.9042 13.9451 13.9451 13.9493 13.9493 13.9627 13.9627 13.9972 13.9972 14.0050 14.0050 14.0198 14.0198 14.0662 14.0662 14.0890 14.0890 14.0928 14.0928 14.2894 14.2894 14.3156 14.3156 14.8646 14.8646 15.0658 15.0658 15.0829 15.0829 15.4053 15.4053 15.4471 15.4471 15.8389 15.8389 16.4476 16.4476 16.8585 16.8585 17.0072 17.0072 17.4216 17.4216 17.9404 17.9404 18.1915 18.1915 18.5098 18.5098 18.7095 18.7095 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 0.2309-0.0000 ( 14071 PWs) bands (ev): -77.0569 -77.0569 -77.0564 -77.0564 -77.0334 -77.0334 -77.0333 -77.0333 -77.0314 -77.0314 -77.0309 -77.0309 -47.6773 -47.6773 -42.7718 -42.7718 -42.7713 -42.7713 -42.7591 -42.7591 -42.7587 -42.7587 -42.7019 -42.7019 -42.7017 -42.7017 -41.1227 -41.1227 -41.1222 -41.1222 -41.0774 -41.0774 -41.0773 -41.0773 -40.9932 -40.9932 -40.9927 -40.9927 -40.9580 -40.9580 -40.9573 -40.9573 -40.9510 -40.9510 -40.9506 -40.9506 -40.9195 -40.9195 -40.9187 -40.9187 -22.0040 -22.0040 -14.3065 -14.3065 -14.2857 -14.2857 2.0466 2.0466 3.6383 3.6383 5.7216 5.7216 5.9844 5.9844 6.5226 6.5226 6.8537 6.8537 8.9647 8.9647 9.0528 9.0528 9.6809 9.6809 10.2511 10.2511 10.3133 10.3133 10.4831 10.4831 10.9197 10.9197 11.1147 11.1147 11.5428 11.5428 11.6140 11.6140 11.8374 11.8374 11.9048 11.9048 11.9387 11.9387 12.0508 12.0508 12.1440 12.1440 12.1694 12.1694 12.2225 12.2225 12.3123 12.3123 12.3564 12.3564 12.4241 12.4241 12.4592 12.4592 12.6381 12.6381 12.7103 12.7103 13.5622 13.5622 13.5699 13.5699 13.8289 13.8289 13.8529 13.8529 13.9143 13.9143 13.9488 13.9488 14.0060 14.0060 14.0252 14.0252 14.0919 14.0919 14.1887 14.1887 14.2302 14.2302 14.4270 14.4270 14.6015 14.6015 15.0279 15.0279 15.1432 15.1432 15.7203 15.7203 15.7393 15.7393 15.8794 15.8794 16.3371 16.3371 16.8328 16.8328 17.0446 17.0446 18.1627 18.1627 18.4029 18.4029 18.6051 18.6051 19.1810 19.1810 19.6056 19.6056 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2158 ( 14124 PWs) bands (ev): -77.0575 -77.0575 -77.0570 -77.0570 -77.0338 -77.0338 -77.0338 -77.0338 -77.0316 -77.0316 -77.0313 -77.0313 -47.6773 -47.6773 -42.7718 -42.7718 -42.7715 -42.7715 -42.7591 -42.7591 -42.7589 -42.7589 -42.7020 -42.7020 -42.7019 -42.7019 -41.1227 -41.1227 -41.1224 -41.1224 -41.0775 -41.0775 -41.0774 -41.0774 -40.9932 -40.9932 -40.9929 -40.9929 -40.9580 -40.9580 -40.9577 -40.9577 -40.9510 -40.9510 -40.9508 -40.9508 -40.9194 -40.9194 -40.9190 -40.9190 -22.0041 -22.0041 -14.3065 -14.3065 -14.2858 -14.2858 2.2456 2.2456 3.1815 3.1815 5.9359 5.9359 6.2031 6.2031 6.5191 6.5191 6.8840 6.8840 8.7745 8.7745 9.2708 9.2708 9.8304 9.8304 9.8670 9.8670 10.1867 10.1867 10.2416 10.2416 10.8640 10.8640 11.0912 11.0912 11.5585 11.5585 11.6089 11.6089 11.8489 11.8489 11.9018 11.9018 11.9914 11.9914 12.0749 12.0749 12.1061 12.1061 12.1859 12.1859 12.2026 12.2026 12.3062 12.3062 12.4401 12.4401 12.4780 12.4780 12.5402 12.5402 12.6595 12.6595 12.7695 12.7695 13.7144 13.7144 13.8035 13.8035 13.8276 13.8276 13.9267 13.9267 13.9900 13.9900 14.0184 14.0184 14.0524 14.0524 14.0848 14.0848 14.1348 14.1348 14.1842 14.1842 14.3265 14.3265 14.4614 14.4614 14.8841 14.8841 15.0267 15.0267 15.1793 15.1793 15.4368 15.4368 15.4603 15.4603 16.0390 16.0390 16.4518 16.4518 16.9548 16.9548 17.0411 17.0411 17.2303 17.2303 17.4891 17.4891 17.6039 17.6039 18.3480 18.3480 19.3524 19.3524 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 0.4619-0.0000 ( 14048 PWs) bands (ev): -77.0513 -77.0513 -77.0506 -77.0506 -77.0388 -77.0388 -77.0387 -77.0387 -77.0310 -77.0310 -77.0308 -77.0308 -47.6773 -47.6773 -42.7681 -42.7681 -42.7678 -42.7678 -42.7465 -42.7465 -42.7462 -42.7462 -42.7153 -42.7153 -42.7152 -42.7152 -41.1090 -41.1090 -41.1087 -41.1087 -41.0645 -41.0645 -41.0644 -41.0644 -41.0123 -41.0123 -41.0122 -41.0122 -40.9618 -40.9618 -40.9612 -40.9612 -40.9498 -40.9498 -40.9492 -40.9492 -40.9271 -40.9271 -40.9266 -40.9266 -22.0045 -22.0045 -14.3106 -14.3106 -14.2864 -14.2864 2.9538 2.9538 4.1737 4.1737 4.6438 4.6438 5.5096 5.5096 6.3757 6.3757 6.3884 6.3884 8.3245 8.3245 8.7205 8.7205 9.3154 9.3154 10.2515 10.2515 10.4968 10.4968 10.7358 10.7358 10.8699 10.8699 11.2167 11.2167 11.3607 11.3607 11.4209 11.4209 11.5418 11.5418 11.7113 11.7113 12.1815 12.1815 12.3284 12.3284 12.3510 12.3510 12.3651 12.3651 12.5295 12.5295 12.5694 12.5694 12.6082 12.6082 12.7623 12.7623 12.7859 12.7859 12.8530 12.8530 12.8876 12.8876 13.3295 13.3295 13.4877 13.4877 13.5122 13.5122 13.5564 13.5564 13.8172 13.8172 13.9295 13.9295 13.9832 13.9832 14.0275 14.0275 14.0992 14.0992 14.1004 14.1004 14.3034 14.3034 14.4613 14.4613 14.9926 14.9926 15.1700 15.1700 15.3985 15.3985 15.4599 15.4599 16.1346 16.1346 16.9874 16.9874 17.1068 17.1068 17.4250 17.4250 17.5328 17.5328 17.8778 17.8778 18.2534 18.2534 18.6100 18.6100 18.9498 18.9498 19.1990 19.1990 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 0.2158 ( 14090 PWs) bands (ev): -77.0515 -77.0515 -77.0514 -77.0514 -77.0391 -77.0391 -77.0391 -77.0391 -77.0312 -77.0312 -77.0310 -77.0310 -47.6773 -47.6773 -42.7681 -42.7681 -42.7679 -42.7679 -42.7465 -42.7465 -42.7464 -42.7464 -42.7155 -42.7155 -42.7153 -42.7153 -41.1089 -41.1089 -41.1088 -41.1088 -41.0645 -41.0645 -41.0645 -41.0645 -41.0124 -41.0124 -41.0123 -41.0123 -40.9618 -40.9618 -40.9614 -40.9614 -40.9498 -40.9498 -40.9494 -40.9494 -40.9271 -40.9271 -40.9268 -40.9268 -22.0045 -22.0045 -14.3106 -14.3106 -14.2864 -14.2864 3.1328 3.1328 3.9777 3.9777 4.5991 4.5991 5.3079 5.3079 6.3010 6.3010 6.4992 6.4992 8.7950 8.7950 8.8586 8.8586 9.8216 9.8216 9.9953 9.9953 10.0585 10.0585 10.4516 10.4516 10.6697 10.6697 11.0143 11.0143 11.4129 11.4129 11.5870 11.5870 11.6858 11.6858 12.0336 12.0336 12.1621 12.1621 12.2356 12.2356 12.2831 12.2831 12.3974 12.3974 12.4792 12.4792 12.5152 12.5152 12.5420 12.5420 12.6440 12.6440 12.7961 12.7961 12.8710 12.8710 13.1626 13.1626 13.3272 13.3272 13.4067 13.4067 13.5564 13.5564 13.7822 13.7822 13.9641 13.9641 14.0193 14.0193 14.0689 14.0689 14.0862 14.0862 14.1304 14.1304 14.2698 14.2698 14.4161 14.4161 14.6571 14.6571 14.7520 14.7520 15.1721 15.1721 15.3718 15.3718 15.5553 15.5553 15.7952 15.7952 16.1814 16.1814 16.7070 16.7070 16.9502 16.9502 17.3650 17.3650 17.7134 17.7134 17.7610 17.7610 18.0371 18.0371 18.8474 18.8474 18.8993 18.8993 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 0.9625 0.9625 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14073 PWs) bands (ev): -77.0530 -77.0530 -77.0521 -77.0521 -77.0378 -77.0378 -77.0374 -77.0374 -77.0312 -77.0312 -77.0310 -77.0310 -47.6773 -47.6773 -42.7684 -42.7684 -42.7682 -42.7682 -42.7501 -42.7501 -42.7499 -42.7499 -42.7119 -42.7119 -42.7118 -42.7118 -41.1113 -41.1113 -41.1110 -41.1110 -41.0688 -41.0688 -41.0687 -41.0687 -41.0069 -41.0069 -41.0067 -41.0067 -40.9614 -40.9614 -40.9608 -40.9608 -40.9495 -40.9495 -40.9489 -40.9489 -40.9262 -40.9262 -40.9257 -40.9257 -22.0044 -22.0044 -14.3097 -14.3097 -14.2864 -14.2864 2.6575 2.6575 4.1154 4.1154 5.3474 5.3474 5.4834 5.4834 6.0761 6.0761 6.2054 6.2054 8.6777 8.6777 9.0163 9.0163 9.4332 9.4332 10.1189 10.1189 10.2398 10.2398 10.6641 10.6641 11.2223 11.2223 11.2311 11.2311 11.3365 11.3365 11.4802 11.4802 11.5563 11.5563 11.8846 11.8846 12.0120 12.0120 12.0893 12.0893 12.1371 12.1371 12.3750 12.3750 12.4369 12.4369 12.4858 12.4858 12.5913 12.5913 12.6793 12.6793 12.7382 12.7382 12.8735 12.8735 12.9652 12.9652 13.3855 13.3855 13.5554 13.5554 13.5658 13.5658 13.7150 13.7150 13.7364 13.7364 13.8618 13.8618 13.8930 13.8930 13.9687 13.9687 14.1437 14.1437 14.2077 14.2077 14.3326 14.3326 14.5576 14.5576 14.9578 14.9578 14.9998 14.9998 15.4014 15.4014 15.6744 15.6744 16.1864 16.1864 16.4383 16.4383 16.8527 16.8527 17.3554 17.3554 17.3740 17.3740 17.9002 17.9002 18.1162 18.1162 18.7038 18.7038 18.8228 18.8228 19.2014 19.2014 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 0.2158 ( 14083 PWs) bands (ev): -77.0533 -77.0533 -77.0524 -77.0524 -77.0375 -77.0375 -77.0372 -77.0372 -77.0313 -77.0313 -77.0312 -77.0312 -47.6773 -47.6773 -42.7684 -42.7684 -42.7683 -42.7683 -42.7500 -42.7500 -42.7499 -42.7499 -42.7120 -42.7120 -42.7119 -42.7119 -41.1112 -41.1112 -41.1111 -41.1111 -41.0688 -41.0688 -41.0687 -41.0687 -41.0068 -41.0068 -41.0068 -41.0068 -40.9613 -40.9613 -40.9610 -40.9610 -40.9494 -40.9494 -40.9492 -40.9492 -40.9261 -40.9261 -40.9258 -40.9258 -22.0044 -22.0044 -14.3097 -14.3097 -14.2864 -14.2864 2.8428 2.8428 3.7414 3.7414 5.4167 5.4167 5.6010 5.6010 5.9330 5.9330 6.2376 6.2376 8.6929 8.6929 9.3231 9.3231 9.8685 9.8685 9.9069 9.9069 10.2473 10.2473 10.3876 10.3876 10.9243 10.9243 11.0741 11.0741 11.4499 11.4499 11.5277 11.5277 11.8117 11.8117 11.8524 11.8524 11.9691 11.9691 12.0100 12.0100 12.1715 12.1715 12.3914 12.3914 12.4150 12.4150 12.4285 12.4285 12.5776 12.5776 12.6520 12.6520 12.6868 12.6868 12.8742 12.8742 13.1542 13.1542 13.4081 13.4081 13.5892 13.5892 13.6612 13.6612 13.7046 13.7046 13.8351 13.8351 13.9531 13.9531 13.9869 13.9869 14.1995 14.1995 14.2455 14.2455 14.3406 14.3406 14.4052 14.4052 14.5514 14.5514 14.8218 14.8218 15.0303 15.0303 15.2990 15.2990 15.3858 15.3858 15.5702 15.5702 16.5581 16.5581 16.6785 16.6785 16.9777 16.9777 17.3855 17.3855 17.7199 17.7199 17.8779 17.8779 18.0912 18.0912 18.3418 18.3418 18.6281 18.6281 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 14066 PWs) bands (ev): -77.0485 -77.0485 -77.0475 -77.0475 -77.0425 -77.0425 -77.0418 -77.0418 -77.0310 -77.0310 -77.0308 -77.0308 -47.6773 -47.6773 -42.7671 -42.7671 -42.7668 -42.7668 -42.7385 -42.7385 -42.7383 -42.7383 -42.7235 -42.7235 -42.7235 -42.7235 -41.1038 -41.1038 -41.1036 -41.1036 -41.0587 -41.0587 -41.0586 -41.0586 -41.0216 -41.0216 -41.0215 -41.0215 -40.9631 -40.9631 -40.9625 -40.9625 -40.9457 -40.9457 -40.9452 -40.9452 -40.9326 -40.9326 -40.9321 -40.9321 -22.0047 -22.0047 -14.3116 -14.3116 -14.2868 -14.2868 3.7324 3.7324 3.8701 3.8701 4.9126 4.9126 4.9589 4.9589 5.5678 5.5678 6.6793 6.6793 8.3495 8.3495 8.4956 8.4956 9.4690 9.4690 9.6755 9.6755 10.8021 10.8021 10.8873 10.8873 11.1126 11.1126 11.1568 11.1568 11.4053 11.4053 11.5141 11.5141 11.6000 11.6000 11.7402 11.7402 11.9380 11.9380 12.1516 12.1516 12.2267 12.2267 12.3596 12.3596 12.5367 12.5367 12.6455 12.6455 12.8324 12.8324 12.8422 12.8422 12.9940 12.9940 13.0974 13.0974 13.2325 13.2325 13.2843 13.2843 13.3100 13.3100 13.3710 13.3710 13.5464 13.5464 13.6666 13.6666 13.8074 13.8074 13.8469 13.8469 13.8489 13.8489 13.9241 13.9241 14.2975 14.2975 14.3863 14.3863 14.6858 14.6858 15.0454 15.0454 15.1285 15.1285 15.4506 15.4506 16.0844 16.0844 16.4036 16.4036 16.5178 16.5178 16.6838 16.6838 17.8767 17.8767 18.0226 18.0226 18.2278 18.2278 18.3441 18.3441 18.6209 18.6209 18.6497 18.6497 19.1234 19.1234 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 0.7569 0.7569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2158 ( 14051 PWs) bands (ev): -77.0482 -77.0482 -77.0478 -77.0478 -77.0419 -77.0419 -77.0416 -77.0416 -77.0310 -77.0310 -77.0308 -77.0308 -47.6773 -47.6773 -42.7671 -42.7671 -42.7669 -42.7669 -42.7383 -42.7383 -42.7382 -42.7382 -42.7236 -42.7236 -42.7235 -42.7235 -41.1037 -41.1037 -41.1036 -41.1036 -41.0587 -41.0587 -41.0585 -41.0585 -41.0216 -41.0216 -41.0215 -41.0215 -40.9629 -40.9629 -40.9626 -40.9626 -40.9456 -40.9456 -40.9453 -40.9453 -40.9325 -40.9325 -40.9322 -40.9322 -22.0047 -22.0047 -14.3116 -14.3116 -14.2868 -14.2868 3.8692 3.8692 4.0707 4.0707 4.5995 4.5995 4.8921 4.8921 5.4458 5.4458 6.2946 6.2946 8.9263 8.9263 9.0038 9.0038 9.5849 9.5849 10.0200 10.0200 10.2486 10.2486 10.6594 10.6594 10.8098 10.8098 11.1929 11.1929 11.3688 11.3688 11.5827 11.5827 11.7564 11.7564 11.9354 11.9354 12.0591 12.0591 12.0843 12.0843 12.2754 12.2754 12.3426 12.3426 12.3764 12.3764 12.5926 12.5926 12.6124 12.6124 12.8292 12.8292 12.8743 12.8743 12.9682 12.9682 13.2551 13.2551 13.3038 13.3038 13.3474 13.3474 13.5053 13.5053 13.5876 13.5876 13.7584 13.7584 13.7868 13.7868 13.9933 13.9933 14.1144 14.1144 14.2786 14.2786 14.3751 14.3751 14.4761 14.4761 14.6981 14.6981 14.9501 14.9501 15.1303 15.1303 15.2792 15.2792 15.3771 15.3771 15.7534 15.7534 16.3331 16.3331 16.6426 16.6426 16.9713 16.9713 17.7753 17.7753 17.9589 17.9589 18.3727 18.3727 18.4947 18.4947 19.1226 19.1226 19.2392 19.2392 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 0.5568 0.5568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.7012 ev ! total energy = -1882.37510764 Ry Harris-Foulkes estimate = -1882.37510764 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1259.24265034 Ry hartree contribution = 701.27960345 Ry xc contribution = -256.36931321 Ry ewald contribution = -1068.04234551 Ry smearing contrib. (-TS) = -0.00040203 Ry convergence has been achieved in 11 iterations Writing output data file HfxCoGex6.save init_run : 3.50s CPU 3.84s WALL ( 1 calls) electrons : 113.30s CPU 114.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.21s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 99.05s CPU 100.22s WALL ( 11 calls) sum_band : 12.93s CPU 13.04s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.21s CPU 1.26s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.30s WALL ( 230 calls) cegterg : 95.19s CPU 96.03s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.29s WALL ( 110 calls) addusdens : 0.56s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 59.54s CPU 60.20s WALL ( 450 calls) s_psi : 4.01s CPU 4.04s WALL ( 450 calls) g_psi : 0.15s CPU 0.15s WALL ( 330 calls) cdiaghg : 18.37s CPU 18.59s WALL ( 440 calls) cegterg:over : 5.55s CPU 5.50s WALL ( 330 calls) cegterg:upda : 4.48s CPU 4.48s WALL ( 330 calls) cegterg:last : 1.82s CPU 1.82s WALL ( 110 calls) cdiaghg:chol : 1.15s CPU 1.20s WALL ( 440 calls) cdiaghg:inve : 0.93s CPU 0.94s WALL ( 440 calls) cdiaghg:para : 1.66s CPU 1.64s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 48.14s CPU 48.74s WALL ( 450 calls) h_psi:vnl : 11.01s CPU 11.07s WALL ( 450 calls) add_vuspsi : 5.70s CPU 5.70s WALL ( 450 calls) General routines calbec : 7.22s CPU 7.35s WALL ( 560 calls) fft : 0.11s CPU 0.10s WALL ( 224 calls) fftw : 53.90s CPU 54.72s WALL ( 228436 calls) Parallel routines fft_scatter : 15.44s CPU 15.30s WALL ( 228660 calls) PWSCF : 2m 1.47s CPU 2m 5.51s WALL This run was terminated on: 17: 9:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=