Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:21 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 1975 1488 227 Max 24 21 6 2000 1502 242 Sum 859 721 211 71661 53825 8455 bravais-lattice index = 14 lattice parameter (alat) = 7.2112 a.u. unit-cell volume = 1126.7611 (a.u.)^3 number of atoms/cell = 8 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 = 242.0000 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)= 7.211194 celldm(2)= 1.000000 celldm(3)= 3.469602 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 3.469602 ) 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 0.288218 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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) Sb 5.00 121.76000 Sb( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0960725), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0960725), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0960725), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0960725), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0960725), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0960725), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0960725), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0960725), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0960725), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0960725), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0960725), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0960725), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0960725), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0960725), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0960725), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 71661 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 53825 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 386, 44) NL pseudopotentials 0.59 Mb ( 193, 200) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1986) G-vector shells 0.01 Mb ( 912) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 386, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 200, 2, 44) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 35.98986, renormalised to 36.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.5 total cpu time spent up to now is 10.4 secs total energy = -107.62883258 Ry Harris-Foulkes estimate = -107.81055461 Ry estimated scf accuracy < 0.25179906 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.8 secs total energy = -107.63583561 Ry Harris-Foulkes estimate = -107.87221430 Ry estimated scf accuracy < 0.53132045 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.4 secs total energy = -107.73996593 Ry Harris-Foulkes estimate = -107.74667613 Ry estimated scf accuracy < 0.01266897 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 5.5 total cpu time spent up to now is 23.3 secs total energy = -107.74207370 Ry Harris-Foulkes estimate = -107.75359205 Ry estimated scf accuracy < 0.07651277 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 7.0 total cpu time spent up to now is 27.7 secs total energy = -107.74703720 Ry Harris-Foulkes estimate = -107.75303289 Ry estimated scf accuracy < 0.06584115 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 2.1 total cpu time spent up to now is 30.3 secs total energy = -107.74955529 Ry Harris-Foulkes estimate = -107.74971246 Ry estimated scf accuracy < 0.00085614 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.38E-06, avg # of iterations = 11.4 total cpu time spent up to now is 36.2 secs total energy = -107.74998681 Ry Harris-Foulkes estimate = -107.75001787 Ry estimated scf accuracy < 0.00040480 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.12E-06, avg # of iterations = 3.0 total cpu time spent up to now is 39.0 secs total energy = -107.74997644 Ry Harris-Foulkes estimate = -107.74999773 Ry estimated scf accuracy < 0.00017851 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 1.6 total cpu time spent up to now is 41.5 secs total energy = -107.74998268 Ry Harris-Foulkes estimate = -107.74998572 Ry estimated scf accuracy < 0.00002156 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 5.0 total cpu time spent up to now is 45.6 secs total energy = -107.74998943 Ry Harris-Foulkes estimate = -107.74999066 Ry estimated scf accuracy < 0.00000318 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-09, avg # of iterations = 3.6 total cpu time spent up to now is 49.2 secs total energy = -107.74999029 Ry Harris-Foulkes estimate = -107.74999037 Ry estimated scf accuracy < 0.00000033 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-10, avg # of iterations = 5.1 total cpu time spent up to now is 54.2 secs total energy = -107.74999035 Ry Harris-Foulkes estimate = -107.74999054 Ry estimated scf accuracy < 0.00000042 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 57.6 secs total energy = -107.74999044 Ry Harris-Foulkes estimate = -107.74999044 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 3.7 total cpu time spent up to now is 61.1 secs total energy = -107.74999044 Ry Harris-Foulkes estimate = -107.74999045 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 63.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -2.7596 -2.7596 -2.3855 -2.3855 -1.3815 -1.3815 -0.6296 -0.6296 3.2487 3.2487 4.7568 4.7568 5.6660 5.6660 5.7049 5.7049 5.8952 5.8952 5.9091 5.9091 6.1516 6.1516 8.1392 8.1392 8.2812 8.2812 8.7331 8.7331 8.7505 8.7505 8.9188 8.9188 8.9312 8.9312 8.9835 8.9835 9.0175 9.0175 9.7487 9.7487 9.7746 9.7746 10.0596 10.0597 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 0.0000 0.0961 ( 6692 PWs) bands (ev): -2.6893 -2.6893 -2.5112 -2.5112 -1.1730 -1.1730 -0.8077 -0.8077 3.5376 3.5376 4.2253 4.2253 5.7157 5.7157 5.7501 5.7501 5.8288 5.8288 5.8514 5.8514 6.7890 6.7890 7.8174 7.8174 8.3638 8.3638 8.4718 8.4718 8.8265 8.8265 8.8432 8.8432 8.9781 8.9781 9.0340 9.0340 9.1776 9.1776 9.3492 9.3492 9.4692 9.4692 9.8623 9.8623 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 0.9126 0.9126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6690 PWs) bands (ev): -2.5843 -2.5843 -2.2658 -2.2658 -1.2148 -1.2148 -0.6022 -0.6022 3.5051 3.5051 4.8822 4.8822 5.1026 5.1026 5.5103 5.5103 5.7410 5.7410 5.9238 5.9238 6.7477 6.7477 7.5422 7.5422 7.8731 7.8731 8.1743 8.1743 8.2101 8.2101 8.6146 8.6146 8.6459 8.6459 8.7591 8.7591 9.2051 9.2051 9.7732 9.7732 10.2228 10.2228 10.2965 10.2965 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 0.5793 0.5793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0961 ( 6694 PWs) bands (ev): -2.5220 -2.5220 -2.3684 -2.3684 -1.0457 -1.0457 -0.7459 -0.7459 3.7376 3.7376 4.3100 4.3100 5.4469 5.4469 5.5255 5.5255 5.7816 5.7816 5.8724 5.8724 6.9420 6.9420 7.4824 7.4824 7.7202 7.7202 8.0346 8.0346 8.3539 8.3539 8.5777 8.5777 8.6923 8.6923 8.7905 8.7905 9.2096 9.2096 9.4029 9.4029 10.2196 10.2196 10.2966 10.2966 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 0.4986 0.4986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6702 PWs) bands (ev): -2.1414 -2.1414 -1.9702 -1.9702 -0.7609 -0.7609 -0.4729 -0.4729 4.0860 4.0860 4.5174 4.5174 5.0298 5.0298 5.1287 5.1287 5.8038 5.8038 5.9399 5.9399 6.4188 6.4188 6.6362 6.6362 6.7600 6.7600 7.1626 7.1626 7.9227 7.9227 8.0542 8.0542 8.2486 8.2486 8.5979 8.5979 9.6847 9.6847 10.1527 10.1527 10.3478 10.3478 10.4025 10.4025 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 0.2887 0.0961 ( 6727 PWs) bands (ev): -2.1038 -2.1038 -2.0190 -2.0190 -0.6839 -0.6839 -0.5408 -0.5408 4.1668 4.1668 4.3679 4.3679 5.1272 5.1272 5.1580 5.1580 5.8343 5.8343 5.9019 5.9019 6.3485 6.3485 6.4214 6.4214 7.0244 7.0244 7.1870 7.1870 8.0191 8.0191 8.0753 8.0753 8.1712 8.1712 8.3957 8.3957 9.8084 9.8084 10.0018 10.0018 10.5479 10.5479 10.6674 10.6675 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 0.4330-0.0000 ( 6746 PWs) bands (ev): -1.7170 -1.7170 -1.6672 -1.6672 -0.2051 -0.2051 -0.0960 -0.0960 3.9128 3.9128 4.0813 4.0813 5.0401 5.0401 5.2141 5.2141 5.3952 5.3952 5.7517 5.7517 5.9099 5.9099 6.1656 6.1656 6.2364 6.2364 6.8253 6.8253 7.3958 7.3958 7.8107 7.8107 7.9429 7.9429 8.5479 8.5479 10.2547 10.2547 10.6043 10.6043 10.8959 10.8959 10.9875 10.9877 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 0.4330 0.0961 ( 6750 PWs) bands (ev): -1.7050 -1.7050 -1.6801 -1.6801 -0.1778 -0.1778 -0.1232 -0.1232 3.9571 3.9571 4.0421 4.0421 5.0375 5.0375 5.1029 5.1029 5.5992 5.5992 5.7865 5.7865 5.8629 5.8629 5.9149 5.9149 6.4838 6.4838 6.7391 6.7391 7.4958 7.4958 7.7403 7.7403 8.0113 8.0113 8.3360 8.3360 10.5602 10.5602 10.8232 10.8232 10.9139 10.9140 10.9612 10.9613 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 = 0.0000-0.5774 0.0000 ( 6722 PWs) bands (ev): -1.5746 -1.5746 -1.5407 -1.5407 0.1258 0.1258 0.1997 0.1997 3.4328 3.4328 3.8342 3.8342 4.6802 4.6802 5.1956 5.1956 5.6273 5.6273 5.7008 5.7008 5.8874 5.8874 6.0019 6.0019 6.2483 6.2483 6.7209 6.7209 7.1132 7.1132 7.7344 7.7344 7.8900 7.8900 8.5607 8.5607 10.6304 10.6304 10.6422 10.6422 11.3241 11.3241 11.3839 11.3840 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 = 0.0000-0.5774 0.0961 ( 6736 PWs) bands (ev): -1.5664 -1.5664 -1.5494 -1.5494 0.1446 0.1446 0.1816 0.1816 3.5016 3.5016 3.6879 3.6879 4.8800 4.8800 5.1225 5.1225 5.6848 5.6848 5.7435 5.7435 5.8288 5.8288 5.8841 5.8841 6.3233 6.3233 6.5399 6.5399 7.3299 7.3299 7.6297 7.6297 8.0097 8.0097 8.3509 8.3509 10.8745 10.8745 10.8834 10.8836 11.2162 11.2163 11.4011 11.4013 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 = 0.1250 0.2165-0.0000 ( 6700 PWs) bands (ev): -2.2728 -2.2728 -2.0578 -2.0578 -0.9019 -0.9019 -0.5266 -0.5266 3.9800 3.9800 4.5741 4.5741 5.0536 5.0536 5.2470 5.2470 5.7927 5.7927 5.8587 5.8587 6.7340 6.7340 6.9986 6.9986 7.0400 7.0400 7.2568 7.2568 7.8239 7.8239 7.9889 7.9889 8.6695 8.6695 8.9990 8.9990 9.1032 9.1032 9.6695 9.6695 9.9427 9.9427 10.7268 10.7269 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0961 ( 6716 PWs) bands (ev): -2.2272 -2.2272 -2.1215 -2.1215 -0.8002 -0.8002 -0.6144 -0.6144 4.0927 4.0927 4.3663 4.3663 5.1921 5.1921 5.2624 5.2624 5.7964 5.7964 5.8294 5.8294 6.6727 6.6727 6.8171 6.8171 7.2004 7.2004 7.3600 7.3600 7.8574 7.8574 7.9791 7.9791 8.5339 8.5339 8.7604 8.7604 9.3227 9.3227 9.6341 9.6341 10.3177 10.3177 10.8177 10.8178 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6727 PWs) bands (ev): -1.8310 -1.8310 -1.7576 -1.7576 -0.3781 -0.3781 -0.2758 -0.2758 4.1425 4.1425 4.6659 4.6659 4.8241 4.8241 5.0823 5.0823 5.6721 5.6721 5.7058 5.7058 5.9019 5.9019 6.2351 6.2351 6.4815 6.4815 6.8647 6.8647 7.2825 7.2825 7.5055 7.5055 8.3966 8.3966 8.8173 8.8173 9.4045 9.4045 9.8558 9.8558 10.7130 10.7130 11.2947 11.2953 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 = 0.1250 0.3608 0.0961 ( 6726 PWs) bands (ev): -1.8135 -1.8135 -1.7768 -1.7768 -0.3518 -0.3518 -0.3004 -0.3004 4.2167 4.2167 4.4279 4.4279 5.0209 5.0209 5.1043 5.1043 5.6622 5.6622 5.6972 5.6972 5.9189 5.9189 6.0793 6.0793 6.6449 6.6449 6.8282 6.8282 7.3199 7.3199 7.4514 7.4514 8.3997 8.3997 8.5825 8.5825 9.8073 9.8073 10.0734 10.0734 10.5526 10.5526 10.6516 10.6517 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 = 0.1250 0.5052-0.0000 ( 6742 PWs) bands (ev): -1.5663 -1.5663 -1.5431 -1.5431 0.0995 0.0995 0.1548 0.1548 3.7653 3.7653 4.0041 4.0041 4.7935 4.7935 5.1934 5.1934 5.5425 5.5425 5.6272 5.6272 5.6541 5.6541 6.0718 6.0718 6.2468 6.2468 6.6194 6.6194 6.8721 6.8721 7.3163 7.3163 8.1383 8.1383 8.6259 8.6259 10.2071 10.2071 10.7639 10.7639 10.9965 10.9965 11.1931 11.1932 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 = 0.1250 0.5052 0.0961 ( 6738 PWs) bands (ev): -1.5606 -1.5606 -1.5490 -1.5490 0.1127 0.1127 0.1417 0.1417 3.8100 3.8100 3.9251 3.9251 4.9020 4.9020 5.0950 5.0950 5.5595 5.5595 5.6029 5.6029 5.7735 5.7735 5.9826 5.9826 6.3202 6.3202 6.5130 6.5130 6.9642 6.9642 7.1792 7.1792 8.2992 8.2992 8.5401 8.5401 10.2612 10.2612 10.5821 10.5821 10.9854 10.9854 11.3412 11.3424 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 = 0.2500 0.4330-0.0000 ( 6738 PWs) bands (ev): -1.5578 -1.5578 -1.5456 -1.5456 0.0854 0.0854 0.1008 0.1008 4.2521 4.2521 4.3021 4.3021 4.7473 4.7473 5.1883 5.1883 5.3356 5.3356 5.4605 5.4605 5.5685 5.5685 6.1407 6.1407 6.2424 6.2424 6.5351 6.5351 6.6661 6.6661 6.7527 6.7527 8.6221 8.6221 8.9405 8.9405 9.6579 9.6579 10.2021 10.2021 10.7973 10.7973 10.9399 10.9399 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 = 0.2500 0.4330 0.0961 ( 6750 PWs) bands (ev): -1.5548 -1.5548 -1.5486 -1.5486 0.0860 0.0860 0.1002 0.1002 4.2552 4.2552 4.2866 4.2866 4.8319 4.8319 5.0403 5.0403 5.3461 5.3461 5.3811 5.3811 5.8296 5.8296 6.1418 6.1418 6.2365 6.2365 6.4271 6.4271 6.6327 6.6327 6.7201 6.7201 8.7830 8.7830 9.2220 9.2220 9.3042 9.3042 9.9776 9.9776 10.7153 10.7153 11.2216 11.2217 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 0.2849 0.2849 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6720 PWs) bands (ev): -1.4636 -1.4636 -1.4588 -1.4588 0.3232 0.3232 0.3420 0.3420 4.0481 4.0481 4.3981 4.3981 4.6478 4.6478 5.0297 5.0297 5.0628 5.0628 5.3559 5.3559 5.7446 5.7446 6.0514 6.0514 6.1604 6.1604 6.3483 6.3483 6.4135 6.4135 6.5836 6.5836 8.6257 8.6257 9.2076 9.2076 10.2389 10.2389 10.3760 10.3760 10.5367 10.5367 10.9729 10.9730 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 0.5353 0.5353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0961 ( 6722 PWs) bands (ev): -1.4624 -1.4624 -1.4600 -1.4600 0.3234 0.3234 0.3419 0.3419 4.1027 4.1027 4.2587 4.2587 4.7907 4.7907 4.9555 4.9555 5.1215 5.1215 5.2588 5.2588 5.8933 5.8933 6.0435 6.0435 6.1932 6.1932 6.3073 6.3073 6.3823 6.3823 6.4877 6.4877 8.8663 8.8663 9.2137 9.2137 9.9271 9.9271 10.0683 10.0683 10.6428 10.6428 10.8348 10.8348 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 0.4228 0.4228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0961 ( 6694 PWs) bands (ev): -2.5220 -2.5220 -2.3684 -2.3684 -1.0457 -1.0457 -0.7459 -0.7459 3.7376 3.7376 4.3100 4.3100 5.4468 5.4468 5.5255 5.5255 5.7816 5.7816 5.8724 5.8724 6.9420 6.9420 7.4824 7.4824 7.7203 7.7203 8.0346 8.0346 8.3539 8.3539 8.5777 8.5777 8.6923 8.6923 8.7905 8.7905 9.2096 9.2096 9.4029 9.4029 10.2196 10.2196 10.2965 10.2966 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 0.4987 0.4987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0961 ( 6727 PWs) bands (ev): -2.1038 -2.1038 -2.0190 -2.0190 -0.6839 -0.6839 -0.5408 -0.5408 4.1668 4.1668 4.3679 4.3679 5.1272 5.1272 5.1580 5.1580 5.8343 5.8343 5.9019 5.9019 6.3485 6.3485 6.4214 6.4214 7.0244 7.0244 7.1870 7.1870 8.0191 8.0191 8.0753 8.0753 8.1711 8.1711 8.3957 8.3957 9.8085 9.8085 10.0018 10.0018 10.5478 10.5479 10.6678 10.6684 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 0.4330-0.0961 ( 6750 PWs) bands (ev): -1.7050 -1.7050 -1.6801 -1.6801 -0.1778 -0.1778 -0.1232 -0.1232 3.9571 3.9571 4.0421 4.0421 5.0375 5.0375 5.1029 5.1029 5.5992 5.5992 5.7865 5.7865 5.8629 5.8629 5.9149 5.9149 6.4838 6.4838 6.7391 6.7391 7.4958 7.4958 7.7403 7.7403 8.0113 8.0113 8.3360 8.3360 10.5602 10.5602 10.8231 10.8231 10.9138 10.9138 10.9609 10.9610 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 =-0.1250 0.3608-0.0961 ( 6726 PWs) bands (ev): -1.8135 -1.8135 -1.7768 -1.7768 -0.3518 -0.3518 -0.3004 -0.3004 4.2167 4.2167 4.4279 4.4279 5.0209 5.0209 5.1044 5.1044 5.6622 5.6622 5.6973 5.6973 5.9189 5.9189 6.0793 6.0793 6.6449 6.6449 6.8282 6.8282 7.3199 7.3199 7.4514 7.4514 8.3997 8.3997 8.5825 8.5825 9.8073 9.8073 10.0734 10.0734 10.5525 10.5526 10.6516 10.6516 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 =-0.1250 0.5052-0.0961 ( 6738 PWs) bands (ev): -1.5606 -1.5606 -1.5490 -1.5490 0.1127 0.1127 0.1417 0.1417 3.8100 3.8100 3.9251 3.9251 4.9020 4.9020 5.0949 5.0949 5.5595 5.5595 5.6029 5.6029 5.7735 5.7735 5.9826 5.9826 6.3202 6.3202 6.5130 6.5130 6.9642 6.9642 7.1792 7.1792 8.2992 8.2992 8.5401 8.5401 10.2612 10.2612 10.5821 10.5822 10.9854 10.9855 11.3412 11.3413 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 9.2095 ev ! total energy = -107.74999044 Ry Harris-Foulkes estimate = -107.74999045 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 35.49883484 Ry hartree contribution = 4.30693360 Ry xc contribution = -59.76788237 Ry ewald contribution = -87.78753669 Ry smearing contrib. (-TS) = -0.00033981 Ry convergence has been achieved in 15 iterations Writing output data file Zr2SbP.save init_run : 2.15s CPU 2.23s WALL ( 1 calls) electrons : 58.44s CPU 59.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.92s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.98s CPU 49.73s WALL ( 16 calls) sum_band : 8.09s CPU 8.16s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.05s CPU 0.06s WALL ( 16 calls) newd : 1.29s CPU 1.31s WALL ( 16 calls) mix_rho : 0.05s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 825 calls) cegterg : 45.50s CPU 46.02s WALL ( 400 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.77s WALL ( 400 calls) addusdens : 0.84s CPU 0.86s WALL ( 16 calls) Called by *egterg: h_psi : 30.89s CPU 31.39s WALL ( 2034 calls) s_psi : 2.09s CPU 2.11s WALL ( 2034 calls) g_psi : 0.08s CPU 0.08s WALL ( 1609 calls) cdiaghg : 9.43s CPU 9.52s WALL ( 1984 calls) cegterg:over : 1.50s CPU 1.50s WALL ( 1609 calls) cegterg:upda : 1.41s CPU 1.45s WALL ( 1609 calls) cegterg:last : 0.53s CPU 0.54s WALL ( 450 calls) cdiaghg:chol : 0.60s CPU 0.58s WALL ( 1984 calls) cdiaghg:inve : 0.32s CPU 0.29s WALL ( 1984 calls) cdiaghg:para : 0.57s CPU 0.57s WALL ( 3968 calls) Called by h_psi: h_psi:vloc : 25.74s CPU 26.20s WALL ( 2034 calls) h_psi:vnl : 5.08s CPU 5.10s WALL ( 2034 calls) add_vuspsi : 2.65s CPU 2.66s WALL ( 2034 calls) General routines calbec : 3.16s CPU 3.17s WALL ( 2434 calls) fft : 0.16s CPU 0.14s WALL ( 490 calls) ffts : 0.02s CPU 0.03s WALL ( 128 calls) fftw : 28.34s CPU 28.82s WALL ( 250360 calls) interpolate : 0.06s CPU 0.07s WALL ( 128 calls) Parallel routines fft_scatter : 9.17s CPU 9.07s WALL ( 250978 calls) PWSCF : 1m 3.66s CPU 1m 6.17s WALL This run was terminated on: 21: 7:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=