Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39: 8 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 Cu.rel-pbe-dn-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 23 20 5 895 686 107 Max 24 21 6 902 702 114 Sum 847 721 211 32367 25013 3995 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 524.6221 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 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)= 7.199856 celldm(2)= 1.000000 celldm(3)= 1.623097 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 1.623097 ) 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 0.616106 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1540265), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3080530), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1540265), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3080530), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1540265), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3080530), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1540265), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3080530), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1540265), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3080530), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1540265), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3080530), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1540265), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3080530), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1540265), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3080530), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1540265), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1540265), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1540265), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1540265), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 32367 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 25013 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 44) NL pseudopotentials 0.22 Mb ( 93, 152) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 902) G-vector shells 0.00 Mb ( 418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 186, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.20 Mb ( 152, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 35.99706, renormalised to 36.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 5.5 secs total energy = -283.34330441 Ry Harris-Foulkes estimate = -283.64406665 Ry estimated scf accuracy < 0.37380287 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.5 total cpu time spent up to now is 8.5 secs total energy = -283.28910271 Ry Harris-Foulkes estimate = -284.03283075 Ry estimated scf accuracy < 2.20285202 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.7 total cpu time spent up to now is 11.2 secs total energy = -283.56404748 Ry Harris-Foulkes estimate = -283.62304306 Ry estimated scf accuracy < 0.16047698 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 2.4 total cpu time spent up to now is 13.2 secs total energy = -283.59519157 Ry Harris-Foulkes estimate = -283.59993982 Ry estimated scf accuracy < 0.01780210 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 2.6 total cpu time spent up to now is 15.3 secs total energy = -283.59797798 Ry Harris-Foulkes estimate = -283.59830171 Ry estimated scf accuracy < 0.00094020 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 5.1 total cpu time spent up to now is 18.6 secs total energy = -283.59828931 Ry Harris-Foulkes estimate = -283.59853427 Ry estimated scf accuracy < 0.00121511 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -283.59832542 Ry Harris-Foulkes estimate = -283.59836604 Ry estimated scf accuracy < 0.00012183 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 3.2 total cpu time spent up to now is 22.7 secs total energy = -283.59836006 Ry Harris-Foulkes estimate = -283.59836296 Ry estimated scf accuracy < 0.00001617 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.1 total cpu time spent up to now is 24.4 secs total energy = -283.59836018 Ry Harris-Foulkes estimate = -283.59836109 Ry estimated scf accuracy < 0.00000353 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-09, avg # of iterations = 2.7 total cpu time spent up to now is 26.5 secs total energy = -283.59836077 Ry Harris-Foulkes estimate = -283.59836077 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 3.9 total cpu time spent up to now is 29.6 secs total energy = -283.59836079 Ry Harris-Foulkes estimate = -283.59836082 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -283.59836079 Ry Harris-Foulkes estimate = -283.59836080 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.9 total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3093 PWs) bands (ev): -2.4497 -2.4497 -0.5957 -0.5957 3.8838 3.8838 5.6598 5.6598 5.7216 5.7216 5.7589 5.7589 5.7929 5.7929 6.1145 6.1145 6.5712 6.5712 6.6860 6.6860 7.3101 7.3101 7.4552 7.4552 7.4702 7.4702 8.7510 8.7510 8.8440 8.8440 10.7174 10.7174 10.9566 10.9566 10.9854 10.9854 11.2368 11.2368 11.5177 11.5177 11.5398 11.5398 13.2043 13.2044 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 0.9779 0.9779 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 0.1540 ( 3116 PWs) bands (ev): -2.2534 -2.2534 -0.9721 -0.9721 4.2529 4.2529 5.5035 5.5035 5.5680 5.5680 5.8636 5.8636 5.9744 5.9744 6.2327 6.2327 6.6755 6.6755 6.7929 6.7929 7.2991 7.2991 7.3824 7.3824 7.3931 7.3931 8.7806 8.7806 8.8486 8.8486 9.5772 9.5772 10.8725 10.8725 10.8851 10.8851 11.2355 11.2355 11.2428 11.2428 11.8610 11.8610 13.2843 13.2843 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 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3081 ( 3134 PWs) bands (ev): -1.8094 -1.8094 -1.5738 -1.5738 4.6105 4.6105 5.4263 5.4263 5.4838 5.4838 5.9299 5.9299 6.0512 6.0512 6.4358 6.4358 6.7845 6.7845 6.9174 6.9174 7.2914 7.2914 7.2986 7.2986 7.3045 7.3045 8.7698 8.7698 8.8143 8.8143 8.8727 8.8727 10.7172 10.7172 10.7441 10.7441 11.0845 11.0845 11.0950 11.0950 12.0217 12.0217 13.4704 13.4704 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 0.9781 0.9781 0.8610 0.8610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3130 PWs) bands (ev): -2.2274 -2.2274 -0.5383 -0.5383 4.1362 4.1362 5.5126 5.5126 5.6024 5.6024 5.7101 5.7101 5.9038 5.9038 6.0579 6.0579 6.5870 6.5870 6.6966 6.6966 7.1894 7.1894 7.4207 7.4207 7.4595 7.4595 8.2694 8.2694 8.8047 8.8047 9.6591 9.6591 10.1948 10.1948 10.8167 10.8167 10.9920 10.9920 11.8056 11.8056 12.1611 12.1611 13.0123 13.0123 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 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1540 ( 3113 PWs) bands (ev): -2.0409 -2.0409 -0.8706 -0.8706 4.4074 4.4074 5.3595 5.3595 5.5608 5.5608 5.6810 5.6810 6.0542 6.0542 6.2383 6.2383 6.6558 6.6558 6.7970 6.7970 7.1411 7.1411 7.4066 7.4066 7.4265 7.4265 8.3457 8.3457 8.8981 8.8981 9.6750 9.6750 9.7369 9.7369 9.8162 9.8162 11.3100 11.3100 12.0578 12.0578 12.1019 12.1019 12.7865 12.7865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3081 ( 3106 PWs) bands (ev): -1.6603 -1.6603 -1.3738 -1.3738 4.6806 4.6806 5.0734 5.0734 5.5480 5.5480 5.8480 5.8480 6.0558 6.0558 6.4465 6.4465 6.7083 6.7083 6.8216 6.8216 7.2402 7.2402 7.3172 7.3172 7.4506 7.4506 8.7214 8.7214 8.8627 8.8627 8.9122 8.9122 9.3352 9.3352 9.9267 9.9267 11.3387 11.3387 12.0000 12.0000 12.7201 12.7201 13.0862 13.0862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3140 PWs) bands (ev): -1.6279 -1.6279 -0.4250 -0.4250 4.6599 4.6599 4.9154 4.9154 5.3681 5.3681 5.7420 5.7420 5.9554 5.9554 6.1920 6.1920 6.5977 6.5977 6.7301 6.7301 7.0353 7.0353 7.3049 7.3049 7.3543 7.3543 7.6607 7.6607 8.4316 8.4316 8.7173 8.7173 9.4267 9.4267 9.4514 9.4514 11.1363 11.1363 12.1974 12.1974 12.3204 12.3204 14.0194 14.0195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1540 ( 3120 PWs) bands (ev): -1.4583 -1.4583 -0.6703 -0.6703 4.6219 4.6219 4.8568 4.8568 5.4843 5.4843 5.7035 5.7035 6.1453 6.1453 6.2578 6.2578 6.5854 6.5854 6.7889 6.7889 7.0415 7.0415 7.3130 7.3130 7.4010 7.4010 7.8312 7.8312 8.5264 8.5264 8.7399 8.7399 8.8732 8.8732 9.1839 9.1839 11.3534 11.3534 12.0025 12.0025 12.4268 12.4268 14.0460 14.0460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3081 ( 3132 PWs) bands (ev): -1.2815 -1.2815 -0.8640 -0.8640 4.3832 4.3832 4.6292 4.6292 5.7265 5.7265 5.7952 5.7952 6.1552 6.1552 6.2892 6.2892 6.5822 6.5822 6.7042 6.7042 7.2258 7.2258 7.3371 7.3371 7.4631 7.4631 7.9538 7.9538 8.4413 8.4413 8.4783 8.4783 9.1706 9.1706 9.8237 9.8237 11.1389 11.1389 12.4430 12.4430 12.5583 12.5583 13.2590 13.2590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3138 PWs) bands (ev): -0.9075 -0.9075 -0.4408 -0.4408 4.0579 4.0579 4.7838 4.7838 5.5472 5.5472 5.8077 5.8077 6.1276 6.1276 6.4116 6.4116 6.6107 6.6107 6.7525 6.7525 6.9863 6.9863 7.1666 7.1666 7.3584 7.3584 7.4487 7.4487 7.8357 7.8357 8.3880 8.3880 8.4675 8.4675 9.0437 9.0437 11.2086 11.2086 12.5932 12.5932 12.9995 12.9995 13.6881 13.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1540 ( 3144 PWs) bands (ev): -0.8168 -0.8168 -0.5259 -0.5259 3.9930 3.9930 4.6219 4.6219 5.6403 5.6403 5.8607 5.8607 6.1656 6.1656 6.3712 6.3712 6.5824 6.5824 6.8143 6.8143 6.9662 6.9662 7.1041 7.1041 7.4370 7.4370 7.5742 7.5742 7.8589 7.8589 8.0467 8.0467 8.6223 8.6223 9.4546 9.4546 11.2039 11.2039 12.6662 12.6662 12.7783 12.7783 14.0057 14.0057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3081 ( 3136 PWs) bands (ev): -0.9213 -0.9213 -0.3499 -0.3499 3.7592 3.7592 4.3621 4.3621 5.8055 5.8055 6.0404 6.0404 6.1766 6.1766 6.2132 6.2132 6.5669 6.5669 6.7625 6.7625 7.0596 7.0596 7.1412 7.1412 7.4095 7.4095 7.6052 7.6052 7.8106 7.8106 7.8585 7.8585 9.7993 9.7993 10.0855 10.0855 10.6042 10.6042 12.4915 12.4915 12.8501 12.8501 13.3486 13.3486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3142 PWs) bands (ev): -1.8152 -1.8152 -0.4496 -0.4496 4.5431 4.5431 5.2475 5.2475 5.3036 5.3036 5.7964 5.7964 5.9620 5.9620 6.0203 6.0203 6.5777 6.5777 6.7412 6.7412 7.0435 7.0435 7.3479 7.3479 7.3985 7.3985 7.7959 7.7959 8.5767 8.5767 8.8381 8.8381 9.2314 9.2314 10.2781 10.2781 11.0365 11.0365 12.3516 12.3516 12.4658 12.4658 12.5416 12.5416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1540 ( 3126 PWs) bands (ev): -1.6653 -1.6653 -0.6747 -0.6747 4.4775 4.4775 5.0149 5.0149 5.6024 5.6024 5.7344 5.7344 6.0748 6.0748 6.1453 6.1453 6.5955 6.5955 6.7835 6.7835 7.1053 7.1053 7.3142 7.3142 7.4232 7.4232 7.9161 7.9161 8.4419 8.4419 8.7980 8.7980 9.4020 9.4020 9.9099 9.9099 11.2533 11.2533 12.0637 12.0637 12.4883 12.4883 12.9181 12.9181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3081 ( 3130 PWs) bands (ev): -1.3888 -1.3888 -1.0237 -1.0237 4.6365 4.6365 4.6708 4.6708 5.6651 5.6651 5.7580 5.7580 6.1159 6.1159 6.3365 6.3365 6.6094 6.6094 6.7225 6.7225 7.2443 7.2443 7.3344 7.3344 7.4968 7.4968 8.2306 8.2306 8.3249 8.3249 9.0437 9.0437 9.1189 9.1189 9.3797 9.3797 11.6266 11.6266 12.0372 12.0372 12.4758 12.4758 13.0925 13.0925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3141 PWs) bands (ev): -1.1441 -1.1441 -0.3757 -0.3757 4.5208 4.5208 4.7966 4.7966 5.3716 5.3716 5.7813 5.7813 6.0035 6.0035 6.2565 6.2565 6.5462 6.5462 6.8034 6.8034 6.9366 6.9366 7.1743 7.1743 7.3085 7.3085 7.4667 7.4667 8.0412 8.0412 8.2012 8.2012 8.5696 8.5696 9.5399 9.5399 11.4324 11.4324 12.3406 12.3406 12.9095 12.9095 13.2455 13.2455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1540 ( 3133 PWs) bands (ev): -1.0251 -1.0251 -0.5117 -0.5117 4.3895 4.3895 4.6545 4.6545 5.5412 5.5412 5.7923 5.7923 6.0608 6.0608 6.3089 6.3089 6.5431 6.5431 6.7900 6.7900 7.0442 7.0442 7.1549 7.1549 7.3346 7.3346 7.5705 7.5705 7.8991 7.8991 8.2857 8.2857 8.7008 8.7008 9.3700 9.3700 11.6349 11.6349 12.0057 12.0057 12.8164 12.8164 13.3078 13.3078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3081 ( 3148 PWs) bands (ev): -0.9783 -0.9783 -0.5310 -0.5310 4.1551 4.1551 4.4247 4.4247 5.7678 5.7678 5.8503 5.8503 6.0980 6.0980 6.2690 6.2690 6.5529 6.5529 6.7216 6.7216 7.1010 7.1010 7.2804 7.2804 7.3277 7.3277 7.6381 7.6381 7.7160 7.7160 8.4985 8.4985 9.2503 9.2503 9.5217 9.5217 11.2694 11.2694 12.0538 12.0538 12.4635 12.4635 13.2683 13.2683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3116 PWs) bands (ev): -0.6422 -0.6422 -0.4760 -0.4760 4.0879 4.0879 4.7060 4.7060 5.5041 5.5041 5.8197 5.8197 6.1743 6.1743 6.3073 6.3073 6.5803 6.5803 6.7065 6.7065 6.9539 6.9539 7.1625 7.1625 7.3088 7.3088 7.4087 7.4087 7.7572 7.7572 8.0990 8.0990 8.1390 8.1390 9.2959 9.2959 11.7188 11.7188 12.5655 12.5655 12.9049 12.9049 13.5740 13.5740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1540 ( 3136 PWs) bands (ev): -0.7163 -0.7163 -0.3641 -0.3641 3.9768 3.9768 4.4997 4.4997 5.6209 5.6209 5.8732 5.8732 6.1695 6.1695 6.2562 6.2562 6.5863 6.5863 6.7497 6.7497 6.9283 6.9283 7.0917 7.0917 7.3044 7.3044 7.5066 7.5066 7.6390 7.6390 7.9917 7.9917 8.9051 8.9051 9.3319 9.3319 11.4717 11.4717 12.4930 12.4930 12.8896 12.8896 13.1860 13.1860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3081 ( 3160 PWs) bands (ev): -0.7587 -0.7587 -0.2824 -0.2824 3.8432 3.8432 4.3720 4.3720 5.7585 5.7585 5.8612 5.8612 6.1594 6.1594 6.2260 6.2260 6.5882 6.5882 6.7699 6.7699 6.9352 6.9352 7.0356 7.0356 7.2819 7.2819 7.5194 7.5194 7.6014 7.6014 8.0602 8.0602 9.3687 9.3687 9.7612 9.7612 10.8636 10.8636 12.5460 12.5460 12.8257 12.8257 12.9352 12.9352 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3114 PWs) bands (ev): -0.6293 -0.6293 -0.3803 -0.3803 4.4718 4.4718 4.6355 4.6355 5.1870 5.1870 5.8109 5.8109 6.0139 6.0139 6.1762 6.1762 6.5331 6.5331 6.6611 6.6611 7.0283 7.0283 7.1236 7.1236 7.2456 7.2456 7.4210 7.4210 7.6949 7.6949 8.0255 8.0255 8.2306 8.2306 9.4824 9.4824 11.8692 11.8692 12.5985 12.5985 12.8789 12.8789 13.1745 13.1745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1540 ( 3141 PWs) bands (ev): -0.6194 -0.6194 -0.3713 -0.3713 4.3863 4.3863 4.4586 4.4586 5.2879 5.2879 5.8735 5.8735 6.0065 6.0065 6.1958 6.1958 6.5563 6.5563 6.6693 6.6693 6.9670 6.9670 7.0976 7.0976 7.2215 7.2215 7.4350 7.4350 7.5951 7.5951 8.2778 8.2778 8.6463 8.6463 9.2292 9.2292 11.7339 11.7339 12.1825 12.1825 12.7290 12.7290 13.3677 13.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3081 ( 3136 PWs) bands (ev): -0.6093 -0.6093 -0.3622 -0.3622 4.2859 4.2859 4.3430 4.3430 5.3484 5.3484 5.9464 5.9464 6.0094 6.0094 6.2175 6.2175 6.5798 6.5798 6.6798 6.6798 6.8957 6.8957 7.0668 7.0668 7.1909 7.1909 7.4300 7.4300 7.5749 7.5749 8.6162 8.6162 8.8329 8.8329 9.1506 9.1506 11.6160 11.6160 11.7547 11.7547 12.6319 12.6319 13.6166 13.6166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1540 ( 3113 PWs) bands (ev): -2.0499 -2.0499 -0.8518 -0.8518 4.3447 4.3447 5.3083 5.3083 5.6814 5.6814 5.7770 5.7770 5.9098 5.9098 6.2386 6.2386 6.6560 6.6560 6.7721 6.7721 7.1921 7.1921 7.3212 7.3212 7.4689 7.4689 8.3590 8.3590 8.8056 8.8056 9.3081 9.3081 9.9393 9.9393 10.4363 10.4363 11.2928 11.2928 12.1158 12.1158 12.4806 12.4806 12.7451 12.7451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1540 ( 3120 PWs) bands (ev): -1.5334 -1.5334 -0.5355 -0.5355 4.2496 4.2496 4.8130 4.8130 5.7476 5.7476 5.8831 5.8831 6.0094 6.0094 6.0931 6.0931 6.6054 6.6054 6.7301 6.7301 7.1835 7.1835 7.2572 7.2572 7.3644 7.3644 7.6977 7.6977 8.3142 8.3142 8.5043 8.5043 10.0967 10.0967 10.3451 10.3451 10.5671 10.5671 12.1152 12.1152 12.8374 12.8374 13.2009 13.2009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1540 ( 3144 PWs) bands (ev): -0.9786 -0.9786 -0.2987 -0.2987 3.8324 3.8324 4.4337 4.4337 5.7845 5.7845 5.9279 5.9279 6.1757 6.1757 6.3047 6.3047 6.5890 6.5890 6.7491 6.7491 7.0287 7.0287 7.1589 7.1589 7.3298 7.3298 7.5119 7.5119 7.8122 7.8122 8.0449 8.0449 9.3961 9.3961 9.7777 9.7777 10.8808 10.8808 12.4368 12.4368 12.9768 12.9768 13.5916 13.5916 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1540 ( 3133 PWs) bands (ev): -1.1114 -1.1114 -0.3795 -0.3795 4.2201 4.2201 4.5071 4.5071 5.7841 5.7841 5.9092 5.9092 5.9541 5.9541 6.2055 6.2055 6.5525 6.5525 6.7515 6.7515 7.0873 7.0873 7.1756 7.1756 7.2970 7.2970 7.5052 7.5052 7.8428 7.8428 8.2753 8.2753 9.2199 9.2199 9.8010 9.8010 11.0440 11.0440 12.4234 12.4234 12.6661 12.6661 13.1955 13.1955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7689 ev ! total energy = -283.59836080 Ry Harris-Foulkes estimate = -283.59836080 Ry estimated scf accuracy < 9.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -120.16376663 Ry hartree contribution = 100.36436458 Ry xc contribution = -104.65678813 Ry ewald contribution = -159.14215555 Ry smearing contrib. (-TS) = -0.00001506 Ry convergence has been achieved in 13 iterations Writing output data file ZrxCuPx2.save init_run : 1.10s CPU 1.16s WALL ( 1 calls) electrons : 29.17s CPU 30.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.84s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.94s CPU 24.85s WALL ( 13 calls) sum_band : 4.43s CPU 4.48s WALL ( 13 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.01s CPU 0.02s WALL ( 14 calls) newd : 0.77s CPU 0.78s WALL ( 14 calls) mix_rho : 0.03s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 756 calls) cegterg : 22.56s CPU 22.93s WALL ( 364 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.49s WALL ( 364 calls) addusdens : 0.31s CPU 0.31s WALL ( 13 calls) Called by *egterg: h_psi : 14.10s CPU 14.32s WALL ( 1436 calls) s_psi : 1.06s CPU 1.10s WALL ( 1436 calls) g_psi : 0.02s CPU 0.03s WALL ( 1044 calls) cdiaghg : 6.30s CPU 6.37s WALL ( 1408 calls) cegterg:over : 0.52s CPU 0.60s WALL ( 1044 calls) cegterg:upda : 0.48s CPU 0.48s WALL ( 1044 calls) cegterg:last : 0.15s CPU 0.18s WALL ( 364 calls) cdiaghg:chol : 0.40s CPU 0.37s WALL ( 1408 calls) cdiaghg:inve : 0.16s CPU 0.18s WALL ( 1408 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 2816 calls) Called by h_psi: h_psi:vloc : 11.64s CPU 11.80s WALL ( 1436 calls) h_psi:vnl : 2.44s CPU 2.49s WALL ( 1436 calls) add_vuspsi : 1.31s CPU 1.34s WALL ( 1436 calls) General routines calbec : 1.44s CPU 1.50s WALL ( 1800 calls) fft : 0.04s CPU 0.06s WALL ( 418 calls) ffts : 0.02s CPU 0.01s WALL ( 108 calls) fftw : 13.03s CPU 13.22s WALL ( 209388 calls) interpolate : 0.03s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 5.20s CPU 5.23s WALL ( 209914 calls) PWSCF : 32.99s CPU 35.86s WALL This run was terminated on: 17:39:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=