Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:50:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 32 9 1288 988 148 Max 39 33 11 1293 1009 152 Sum 2801 2361 673 92985 72101 10793 bravais-lattice index = 14 lattice parameter (alat) = 12.1906 a.u. unit-cell volume = 1510.0476 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 12.190622 celldm(2)= 1.000000 celldm(3)= 0.833514 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.833514 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.199740 ) 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) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167571 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167571 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167571 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167571 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167571 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167571 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167571 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167571 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2399479), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4798959), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2399479), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4798959), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2399479), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4798959), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2399479), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4798959), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2399479), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4798959), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2399479), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4798959), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 92985 G-vectors FFT dimensions: ( 60, 60, 50) Smooth grid: 72101 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 254, 76) NL pseudopotentials 0.51 Mb ( 127, 264) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1293) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 254, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.61 Mb ( 264, 2, 76) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 63.98191, renormalised to 64.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 12.2 secs total energy = -351.53316024 Ry Harris-Foulkes estimate = -352.50480186 Ry estimated scf accuracy < 1.17194808 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.8 secs total energy = -351.57656953 Ry Harris-Foulkes estimate = -354.37492588 Ry estimated scf accuracy < 8.79332843 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 3.8 total cpu time spent up to now is 26.4 secs total energy = -352.33987955 Ry Harris-Foulkes estimate = -352.49667095 Ry estimated scf accuracy < 0.59259983 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -352.35591950 Ry Harris-Foulkes estimate = -352.41206144 Ry estimated scf accuracy < 0.14980228 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 4.8 total cpu time spent up to now is 38.4 secs total energy = -352.39712864 Ry Harris-Foulkes estimate = -352.43740166 Ry estimated scf accuracy < 0.20165065 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -352.41616093 Ry Harris-Foulkes estimate = -352.41671685 Ry estimated scf accuracy < 0.00188983 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.95E-06, avg # of iterations = 8.6 total cpu time spent up to now is 54.2 secs total energy = -352.41883472 Ry Harris-Foulkes estimate = -352.41887165 Ry estimated scf accuracy < 0.00019248 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.01E-07, avg # of iterations = 7.7 total cpu time spent up to now is 61.8 secs total energy = -352.41885815 Ry Harris-Foulkes estimate = -352.41887919 Ry estimated scf accuracy < 0.00005343 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 4.3 total cpu time spent up to now is 68.1 secs total energy = -352.41886870 Ry Harris-Foulkes estimate = -352.41887106 Ry estimated scf accuracy < 0.00001520 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 3.2 total cpu time spent up to now is 73.0 secs total energy = -352.41887000 Ry Harris-Foulkes estimate = -352.41887050 Ry estimated scf accuracy < 0.00000334 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 5.3 total cpu time spent up to now is 81.2 secs total energy = -352.41887123 Ry Harris-Foulkes estimate = -352.41887138 Ry estimated scf accuracy < 0.00000051 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 3.6 total cpu time spent up to now is 87.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9031 PWs) bands (ev): -2.9935 -2.9935 0.0978 0.0978 3.0500 3.0500 3.9049 3.9049 4.4765 4.4765 4.4936 4.4936 5.6421 5.6421 5.8229 5.8229 5.8928 5.8928 5.9759 5.9759 6.0996 6.0996 6.1209 6.1209 6.2074 6.2074 6.2117 6.2117 6.2311 6.2311 6.4186 6.4186 6.8069 6.8069 6.9242 6.9242 7.5554 7.5554 7.6860 7.6860 7.8320 7.8320 7.8320 7.8320 8.3581 8.3581 8.5506 8.5506 8.5976 8.5976 8.6073 8.6073 8.7894 8.7894 9.1319 9.1319 9.3589 9.3589 9.3604 9.3604 9.4522 9.4522 9.6367 9.6367 9.8719 9.8719 10.0175 10.0175 10.0597 10.0597 10.0707 10.0707 10.6824 10.6824 11.0135 11.0135 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 0.9976 0.9976 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 0.2399 ( 9051 PWs) bands (ev): -2.8160 -2.8160 -0.5023 -0.5023 3.8520 3.8520 4.1221 4.1221 4.5775 4.5775 4.5898 4.5898 5.7644 5.7644 5.7818 5.7818 5.8150 5.8150 5.9799 5.9799 5.9875 5.9875 6.0178 6.0178 6.1901 6.1901 6.2120 6.2120 6.2141 6.2141 6.3776 6.3776 6.6103 6.6103 6.7171 6.7171 7.2407 7.2407 7.6243 7.6243 8.0155 8.0155 8.2106 8.2106 8.2114 8.2114 8.3057 8.3057 8.3995 8.3995 8.6392 8.6392 8.6891 8.6891 9.2780 9.2780 9.2872 9.2872 9.5363 9.5363 9.5638 9.5638 9.7819 9.7819 9.8279 9.8279 10.2167 10.2167 10.2404 10.2404 10.3171 10.3171 10.7439 10.7439 10.7901 10.7901 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 0.0094 0.0094 0.0003 0.0003 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 0.4799 ( 9039 PWs) bands (ev): -2.2970 -2.2970 -1.4823 -1.4823 4.6989 4.6989 4.8796 4.8796 4.8816 4.8816 5.0486 5.0486 5.3395 5.3395 5.3479 5.3479 6.0042 6.0042 6.0302 6.0302 6.0377 6.0377 6.0719 6.0719 6.2006 6.2006 6.2450 6.2450 6.2850 6.2850 6.3218 6.3218 6.3802 6.3802 6.4516 6.4516 6.5384 6.5384 7.6205 7.6205 7.7762 7.7762 7.8915 7.8915 8.2024 8.2024 8.2223 8.2223 8.7630 8.7630 8.8051 8.8051 8.8992 8.8992 8.9321 8.9321 9.2669 9.2669 9.2790 9.2790 9.6101 9.6101 9.7199 9.7199 9.8771 9.8771 9.8802 9.8802 10.5050 10.5050 10.8959 10.8959 10.8992 10.8992 10.9054 10.9054 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 0.9997 0.9997 0.4745 0.4745 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 0.2500-0.0000 ( 9025 PWs) bands (ev): -2.9731 -2.9731 0.1017 0.1017 3.0816 3.0816 3.5740 3.5740 4.5752 4.5752 4.8357 4.8357 5.7471 5.7471 5.7597 5.7597 5.8461 5.8461 5.8626 5.8626 6.0159 6.0159 6.1205 6.1205 6.2077 6.2077 6.2584 6.2584 6.4190 6.4190 6.5210 6.5210 6.7621 6.7621 6.8958 6.8958 6.9512 6.9512 7.4072 7.4072 7.9905 7.9905 8.1105 8.1105 8.4715 8.4715 8.4904 8.4904 8.5192 8.5192 8.8148 8.8148 8.9657 8.9657 9.0962 9.0962 9.2277 9.2277 9.2835 9.2835 9.4080 9.4080 9.5362 9.5362 9.5518 9.5518 9.7548 9.7548 10.1392 10.1392 10.5908 10.5908 10.8585 10.8585 11.0504 11.0506 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 0.0648 0.0648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2399 ( 9025 PWs) bands (ev): -2.7987 -2.7987 -0.5014 -0.5014 3.7886 3.7886 3.9135 3.9135 4.6383 4.6383 4.9601 4.9601 5.7447 5.7447 5.7728 5.7728 5.8567 5.8567 5.8667 5.8667 5.9429 5.9429 6.0877 6.0877 6.2212 6.2212 6.2394 6.2394 6.3024 6.3024 6.4087 6.4087 6.5952 6.5952 6.7026 6.7026 7.1732 7.1732 7.2070 7.2070 7.7671 7.7671 8.0849 8.0849 8.3915 8.3915 8.5325 8.5325 8.5768 8.5768 8.6847 8.6847 8.8624 8.8624 9.1374 9.1374 9.1946 9.1946 9.3367 9.3367 9.5037 9.5037 9.6229 9.6229 9.8975 9.8975 9.9678 9.9678 10.1648 10.1648 10.2401 10.2401 10.5731 10.5731 10.8171 10.8173 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 0.9991 0.9991 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 0.2500 0.4799 ( 9018 PWs) bands (ev): -2.2871 -2.2871 -1.4796 -1.4796 4.3815 4.3815 4.8162 4.8162 5.1405 5.1405 5.1520 5.1520 5.4786 5.4786 5.4912 5.4912 5.9942 5.9942 6.0408 6.0408 6.0727 6.0727 6.0831 6.0831 6.1778 6.1778 6.2254 6.2254 6.2962 6.2962 6.3536 6.3536 6.4067 6.4067 6.4593 6.4593 6.5349 6.5349 7.4657 7.4657 7.5847 7.5847 7.6435 7.6435 8.3019 8.3019 8.3460 8.3460 8.7479 8.7479 8.8023 8.8023 8.8822 8.8822 8.9185 8.9185 9.0870 9.0870 9.2347 9.2347 9.4861 9.4861 9.7009 9.7009 9.7561 9.7561 9.9159 9.9159 10.2666 10.2666 10.3076 10.3076 10.6103 10.6103 10.8212 10.8212 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 0.7846 0.7846 0.0593 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 9036 PWs) bands (ev): -2.9525 -2.9525 0.1057 0.1057 3.1135 3.1135 3.3733 3.3733 4.6821 4.6821 5.0147 5.0147 5.6580 5.6580 5.7763 5.7763 5.8135 5.8135 5.9901 5.9901 6.1199 6.1199 6.1667 6.1667 6.2554 6.2554 6.2866 6.2866 6.2934 6.2934 6.4415 6.4415 6.7044 6.7044 6.7503 6.7503 6.8523 6.8523 7.5164 7.5164 7.5440 7.5440 8.1320 8.1320 8.2650 8.2650 8.7340 8.7340 8.7535 8.7535 8.9045 8.9045 8.9684 8.9684 9.0522 9.0522 9.1558 9.1558 9.2103 9.2103 9.3612 9.3612 9.5173 9.5173 9.6261 9.6261 9.8509 9.8509 10.2903 10.2903 10.3702 10.3702 10.8632 10.8632 11.1191 11.1191 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 0.9989 0.9989 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2399 ( 9022 PWs) bands (ev): -2.7813 -2.7813 -0.5004 -0.5004 3.6039 3.6039 3.9792 3.9792 4.6962 4.6962 5.1122 5.1122 5.7189 5.7189 5.7487 5.7487 5.8338 5.8338 5.8906 5.8906 6.0663 6.0663 6.1942 6.1942 6.2803 6.2803 6.3353 6.3353 6.3853 6.3853 6.4059 6.4059 6.4527 6.4527 6.6694 6.6694 6.8211 6.8211 7.1686 7.1686 7.4282 7.4282 8.1203 8.1203 8.3409 8.3409 8.5006 8.5006 8.7661 8.7661 8.7925 8.7925 9.0774 9.0774 9.1229 9.1229 9.1318 9.1318 9.2141 9.2141 9.4301 9.4301 9.5661 9.5661 9.7290 9.7290 10.0166 10.0166 10.1703 10.1703 10.2014 10.2014 10.2729 10.2729 10.7169 10.7170 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 0.3156 0.3156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4799 ( 9002 PWs) bands (ev): -2.2772 -2.2772 -1.4769 -1.4769 4.2548 4.2548 4.7782 4.7782 5.0828 5.0828 5.2780 5.2780 5.6395 5.6395 5.7613 5.7613 5.9237 5.9237 6.0158 6.0158 6.0903 6.0903 6.1061 6.1061 6.1757 6.1757 6.2770 6.2770 6.3277 6.3277 6.4108 6.4108 6.4680 6.4680 6.4829 6.4829 6.5231 6.5231 7.0912 7.0912 7.3241 7.3241 7.5323 7.5323 8.3165 8.3165 8.5100 8.5100 8.6479 8.6479 8.7340 8.7340 8.8574 8.8574 8.9941 8.9941 9.1634 9.1634 9.2411 9.2411 9.4007 9.4007 9.7721 9.7721 9.8434 9.8434 9.8905 9.8905 9.9914 9.9914 10.0031 10.0031 10.2138 10.2138 10.2898 10.2898 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 0.0191 0.0191 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 9011 PWs) bands (ev): -2.9556 -2.9556 0.1043 0.1043 3.1089 3.1089 3.6204 3.6204 4.3312 4.3312 4.9260 4.9260 5.7267 5.7267 5.8167 5.8167 5.8463 5.8463 5.8889 5.8889 6.0558 6.0558 6.1439 6.1439 6.2064 6.2064 6.2467 6.2467 6.4305 6.4305 6.5261 6.5261 6.7477 6.7477 6.8344 6.8344 6.8879 6.8879 7.5262 7.5262 7.8743 7.8743 7.9344 7.9344 8.2493 8.2493 8.5748 8.5748 8.7331 8.7331 8.8268 8.8268 8.8885 8.8885 8.9130 8.9130 9.1455 9.1455 9.3625 9.3625 9.4734 9.4734 9.4868 9.4868 9.6112 9.6112 9.7468 9.7468 10.3129 10.3129 10.7642 10.7642 10.8116 10.8116 10.9736 10.9737 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 0.9996 0.9996 0.1113 0.1113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2399 ( 9017 PWs) bands (ev): -2.7839 -2.7839 -0.5009 -0.5009 3.8301 3.8301 3.9602 3.9602 4.4545 4.4545 5.0276 5.0276 5.6912 5.6912 5.7525 5.7525 5.8761 5.8761 5.9333 5.9333 5.9787 5.9787 6.0931 6.0931 6.1869 6.1869 6.2708 6.2708 6.3239 6.3239 6.4293 6.4293 6.6066 6.6066 6.7103 6.7103 7.1478 7.1478 7.1752 7.1752 7.7861 7.7861 7.8924 7.8924 8.1772 8.1772 8.5881 8.5881 8.6510 8.6510 8.8254 8.8254 8.8946 8.8946 9.0117 9.0117 9.1050 9.1050 9.2165 9.2165 9.5772 9.5772 9.6563 9.6563 9.8114 9.8114 9.9997 9.9997 10.1760 10.1760 10.3264 10.3264 10.3559 10.3559 10.7543 10.7543 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 0.9898 0.9898 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4799 ( 8993 PWs) bands (ev): -2.2788 -2.2788 -1.4775 -1.4775 4.4097 4.4097 4.7646 4.7646 5.1509 5.1509 5.1887 5.1887 5.5356 5.5356 5.5525 5.5525 5.9336 5.9336 6.0307 6.0307 6.0622 6.0622 6.0796 6.0796 6.1247 6.1247 6.2241 6.2241 6.3600 6.3600 6.3734 6.3734 6.4239 6.4239 6.4628 6.4628 6.5219 6.5219 7.4809 7.4809 7.6424 7.6424 7.6732 7.6732 8.0094 8.0094 8.1617 8.1617 8.7824 8.7824 8.8131 8.8131 8.9821 8.9821 9.0966 9.0966 9.1176 9.1176 9.1550 9.1550 9.3678 9.3678 9.6640 9.6640 9.8376 9.8376 9.9289 9.9289 10.0547 10.0547 10.1833 10.1833 10.4947 10.4947 10.6051 10.6051 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 0.9821 0.9821 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 9018 PWs) bands (ev): -2.9378 -2.9378 0.1069 0.1069 3.1367 3.1367 3.6023 3.6023 4.3830 4.3830 4.7976 4.7976 5.7018 5.7018 5.7939 5.7939 5.8401 5.8401 5.9424 5.9424 6.0460 6.0460 6.1395 6.1395 6.1572 6.1572 6.2742 6.2742 6.4294 6.4294 6.5356 6.5356 6.7481 6.7481 6.8445 6.8445 6.9240 6.9240 7.6208 7.6208 7.7877 7.7877 7.9007 7.9007 8.1269 8.1269 8.6504 8.6504 8.6830 8.6830 8.7158 8.7158 8.7840 8.7840 8.9360 8.9360 8.9945 8.9945 9.1829 9.1829 9.4656 9.4656 9.6494 9.6494 9.8237 9.8237 10.0163 10.0163 10.4404 10.4404 10.5581 10.5582 10.7393 10.7393 10.8293 10.8294 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 0.9938 0.9938 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2399 ( 9022 PWs) bands (ev): -2.7689 -2.7689 -0.5005 -0.5005 3.8161 3.8161 4.0120 4.0120 4.4926 4.4926 4.9155 4.9155 5.6814 5.6814 5.7387 5.7387 5.8840 5.8840 5.9157 5.9157 6.0153 6.0153 6.1007 6.1007 6.2396 6.2396 6.2617 6.2617 6.3040 6.3040 6.4219 6.4219 6.6321 6.6321 6.7232 6.7232 7.0683 7.0683 7.2330 7.2330 7.6336 7.6336 8.0210 8.0210 8.1312 8.1312 8.4521 8.4521 8.7445 8.7445 8.7750 8.7750 8.8364 8.8364 8.8632 8.8632 9.0019 9.0019 9.5240 9.5240 9.5877 9.5877 9.6664 9.6664 9.7522 9.7522 9.7942 9.7942 10.2980 10.2980 10.3139 10.3139 10.4142 10.4142 10.6014 10.6014 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 0.9999 0.9999 0.9787 0.9787 0.0777 0.0777 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4799 ( 9010 PWs) bands (ev): -2.2704 -2.2704 -1.4754 -1.4754 4.4237 4.4237 4.7719 4.7719 5.0802 5.0802 5.3128 5.3128 5.5404 5.5404 5.7227 5.7227 5.7548 5.7548 6.0248 6.0248 6.0511 6.0511 6.0801 6.0801 6.1283 6.1283 6.2377 6.2377 6.3462 6.3462 6.3881 6.3881 6.4322 6.4322 6.4614 6.4614 6.5061 6.5061 7.4320 7.4320 7.5524 7.5524 7.6444 7.6444 8.1399 8.1399 8.1916 8.1916 8.6939 8.6939 8.7915 8.7915 8.9051 8.9051 9.0005 9.0005 9.1561 9.1561 9.2321 9.2321 9.5278 9.5278 9.7672 9.7672 9.8051 9.8051 9.8480 9.8480 9.8888 9.8888 10.0457 10.0457 10.2087 10.2087 10.2644 10.2644 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 0.0271 0.0271 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8992 PWs) bands (ev): -2.9229 -2.9229 0.1081 0.1081 3.1624 3.1624 4.1488 4.1488 4.1790 4.1790 4.2163 4.2163 5.7007 5.7007 5.7842 5.7842 5.9123 5.9123 5.9244 5.9244 6.1025 6.1025 6.1227 6.1227 6.1852 6.1852 6.1967 6.1967 6.2429 6.2429 6.4398 6.4398 6.7487 6.7487 6.8558 6.8558 7.5408 7.5408 7.5787 7.5787 7.9406 7.9406 7.9725 7.9725 8.2577 8.2577 8.3853 8.3853 8.4102 8.4102 8.6558 8.6558 8.6999 8.6999 8.8379 8.8379 8.8463 8.8463 8.9068 8.9068 9.6888 9.6888 9.6895 9.6895 10.0691 10.0691 10.0782 10.0782 10.4229 10.4229 10.5672 10.5672 10.6814 10.6815 10.6971 10.6972 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 0.8990 0.8990 0.8941 0.8941 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 =-0.5000-0.5000 0.2399 ( 9032 PWs) bands (ev): -2.7564 -2.7564 -0.5005 -0.5005 4.0445 4.0445 4.3108 4.3108 4.3379 4.3379 4.4000 4.4000 5.6983 5.6983 5.7617 5.7617 5.9534 5.9534 5.9540 5.9540 5.9764 5.9764 6.0720 6.0720 6.0857 6.0857 6.1343 6.1343 6.2652 6.2652 6.4215 6.4215 6.6454 6.6454 6.7457 6.7457 7.2424 7.2424 7.6343 7.6343 7.6655 7.6655 8.1345 8.1345 8.2335 8.2335 8.3554 8.3554 8.3761 8.3761 8.4075 8.4075 8.8761 8.8761 8.8781 8.8781 8.9971 8.9971 9.5248 9.5248 9.5252 9.5252 9.6106 9.6106 9.9635 9.9635 10.0905 10.0905 10.1117 10.1117 10.1244 10.1244 10.5923 10.5923 10.6589 10.6589 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 0.9996 0.9996 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 =-0.5000-0.5000 0.4799 ( 8992 PWs) bands (ev): -2.2636 -2.2636 -1.4740 -1.4740 4.7610 4.7610 4.7800 4.7800 4.9167 4.9167 5.3510 5.3510 5.3647 5.3647 5.5835 5.5835 5.7584 5.7584 6.0297 6.0297 6.0417 6.0417 6.0657 6.0657 6.0889 6.0889 6.2159 6.2159 6.3306 6.3306 6.3661 6.3661 6.4159 6.4159 6.4357 6.4357 6.4973 6.4973 7.4802 7.4802 7.8517 7.8517 7.8586 7.8586 8.1518 8.1518 8.1601 8.1601 8.5397 8.5397 8.6407 8.6407 9.0291 9.0291 9.0476 9.0476 9.2668 9.2668 9.3722 9.3722 9.3804 9.3804 9.4693 9.4693 9.6235 9.6235 9.6508 9.6508 10.1255 10.1255 10.1423 10.1423 10.3309 10.3309 10.3338 10.3338 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 0.9991 0.9991 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7185 ev ! total energy = -352.41887133 Ry Harris-Foulkes estimate = -352.41887134 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.75366949 Ry hartree contribution = 117.17429421 Ry xc contribution = -150.14389796 Ry ewald contribution = -203.69511503 Ry smearing contrib. (-TS) = -0.00048305 Ry convergence has been achieved in 12 iterations Writing output data file Zr4CuP.save init_run : 4.10s CPU 4.29s WALL ( 1 calls) electrons : 79.11s CPU 80.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 3.96s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 69.72s CPU 70.55s WALL ( 12 calls) sum_band : 8.44s CPU 8.59s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.87s CPU 0.89s WALL ( 13 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 450 calls) cegterg : 68.14s CPU 68.87s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.00s WALL ( 216 calls) addusdens : 0.40s CPU 0.42s WALL ( 12 calls) Called by *egterg: h_psi : 43.88s CPU 44.61s WALL ( 1164 calls) s_psi : 2.18s CPU 2.16s WALL ( 1164 calls) g_psi : 0.04s CPU 0.05s WALL ( 930 calls) cdiaghg : 19.71s CPU 19.73s WALL ( 1146 calls) cegterg:over : 2.29s CPU 2.34s WALL ( 930 calls) cegterg:upda : 1.64s CPU 1.57s WALL ( 930 calls) cegterg:last : 0.62s CPU 0.60s WALL ( 234 calls) cdiaghg:chol : 0.83s CPU 0.81s WALL ( 1146 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 1146 calls) cdiaghg:para : 1.24s CPU 1.16s WALL ( 2292 calls) Called by h_psi: h_psi:vloc : 38.26s CPU 38.96s WALL ( 1164 calls) h_psi:vnl : 5.55s CPU 5.57s WALL ( 1164 calls) add_vuspsi : 2.81s CPU 2.78s WALL ( 1164 calls) General routines calbec : 3.57s CPU 3.64s WALL ( 1380 calls) fft : 0.17s CPU 0.14s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 42.97s CPU 43.71s WALL ( 242064 calls) interpolate : 0.07s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 29.30s CPU 29.58s WALL ( 242551 calls) PWSCF : 1m28.11s CPU 1m32.71s WALL This run was terminated on: 15:51:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=