Program PWSCF v.5.1.1 starts on 20Jun2015 at 17: 8:57 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 3 665 406 63 Max 18 13 4 674 429 72 Sum 847 613 187 32127 20041 3297 bravais-lattice index = 14 lattice parameter (alat) = 7.1110 a.u. unit-cell volume = 510.5999 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.111039 celldm(2)= 1.000000 celldm(3)= 1.639649 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 1.639649 ) 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 0.609887 ) PseudoPot. # 1 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8198246 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8198246 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8198246 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8198246 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8198246 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8198246 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1524716), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3049433), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1524716), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3049433), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1524716), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3049433), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1524716), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3049433), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1524716), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3049433), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1524716), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3049433), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1524716), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3049433), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1524716), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3049433), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1524716), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3049433), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1524716), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3049433), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 32127 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 20041 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 124, 44) NL pseudopotentials 0.09 Mb ( 62, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 672) G-vector shells 0.00 Mb ( 345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 124, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 35.99426, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 55.3 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 1.8 total cpu time spent up to now is 67.5 secs total energy = -370.21148741 Ry Harris-Foulkes estimate = -370.25883949 Ry estimated scf accuracy < 0.15756093 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.1 total cpu time spent up to now is 71.7 secs total energy = -370.21305814 Ry Harris-Foulkes estimate = -370.22215760 Ry estimated scf accuracy < 0.03756654 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 3.2 total cpu time spent up to now is 76.3 secs total energy = -370.21565705 Ry Harris-Foulkes estimate = -370.21636905 Ry estimated scf accuracy < 0.00645864 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 2.0 total cpu time spent up to now is 79.7 secs total energy = -370.21588081 Ry Harris-Foulkes estimate = -370.21592994 Ry estimated scf accuracy < 0.00034872 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-07, avg # of iterations = 3.7 total cpu time spent up to now is 85.0 secs total energy = -370.21592753 Ry Harris-Foulkes estimate = -370.21594022 Ry estimated scf accuracy < 0.00002754 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 2.1 total cpu time spent up to now is 88.9 secs total energy = -370.21593491 Ry Harris-Foulkes estimate = -370.21593387 Ry estimated scf accuracy < 0.00000399 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 92.7 secs total energy = -370.21593555 Ry Harris-Foulkes estimate = -370.21593553 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 2.6 total cpu time spent up to now is 97.0 secs total energy = -370.21593560 Ry Harris-Foulkes estimate = -370.21593557 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 100.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2539 PWs) bands (ev): -6.9308 -6.9308 -6.8926 -6.8926 -6.8905 -6.8905 -6.8816 -6.8816 -6.4913 -6.4913 -6.4765 -6.4765 -6.4236 -6.4236 -6.4089 -6.4089 -6.4026 -6.4026 -6.3661 -6.3661 -5.0633 -5.0633 -2.7408 -2.7408 0.9222 0.9222 6.6630 6.6630 6.7350 6.7350 7.9028 7.9028 8.0656 8.0656 8.1102 8.1102 9.5668 9.5668 10.5100 10.5100 11.6031 11.6031 11.7289 11.7290 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 0.0000 0.1525 ( 2503 PWs) bands (ev): -6.9240 -6.9240 -6.8956 -6.8956 -6.8911 -6.8911 -6.8834 -6.8834 -6.4923 -6.4923 -6.4819 -6.4819 -6.4208 -6.4208 -6.4115 -6.4115 -6.3970 -6.3970 -6.3713 -6.3713 -4.8404 -4.8404 -3.3123 -3.3123 1.8863 1.8863 6.2837 6.2837 6.8249 6.8249 6.8963 6.8963 7.7915 7.7915 7.8527 7.8527 9.7782 9.7782 11.1600 11.1600 11.8400 11.8400 11.9434 11.9434 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 0.0000-0.3049 ( 2484 PWs) bands (ev): -6.9091 -6.9091 -6.9091 -6.9091 -6.8873 -6.8873 -6.8873 -6.8873 -6.4902 -6.4902 -6.4902 -6.4902 -6.4160 -6.4160 -6.4160 -6.4160 -6.3839 -6.3839 -6.3839 -6.3839 -4.2084 -4.2084 -4.2084 -4.2084 3.9221 3.9221 3.9221 3.9221 7.2611 7.2611 7.2611 7.2611 7.3296 7.3296 7.3296 7.3296 10.3909 10.3909 10.3909 10.3909 12.4351 12.4351 12.4351 12.4354 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 0.1443-0.0000 ( 2529 PWs) bands (ev): -6.9552 -6.9167 -6.8967 -6.8947 -6.8925 -6.8861 -6.8776 -6.8708 -6.5271 -6.4845 -6.4769 -6.4563 -6.4296 -6.4146 -6.4078 -6.4078 -6.4052 -6.4016 -6.3693 -6.3685 -4.8637 -4.8628 -2.5847 -2.5811 1.0364 1.0409 5.4381 5.4551 6.3533 6.3546 6.8245 6.8377 7.6551 7.6817 7.8572 7.8586 10.3582 10.3594 11.1131 11.1150 11.7294 11.7684 12.0777 12.0832 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 0.1443 0.1525 ( 2531 PWs) bands (ev): -6.9470 -6.9135 -6.9055 -6.9018 -6.8853 -6.8843 -6.8782 -6.8723 -6.5230 -6.4875 -6.4828 -6.4647 -6.4226 -6.4143 -6.4108 -6.4105 -6.3981 -6.3957 -6.3740 -6.3730 -4.6468 -4.6451 -3.1464 -3.1415 1.9644 1.9653 5.6343 5.6524 5.8459 5.8580 6.5236 6.5252 7.1436 7.1667 7.5604 7.5645 10.4961 10.4987 11.4375 11.4469 11.9970 12.0425 12.3709 12.3744 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 0.1443-0.3049 ( 2522 PWs) bands (ev): -6.9270 -6.9270 -6.9074 -6.9074 -6.8811 -6.8811 -6.8771 -6.8771 -6.5086 -6.5086 -6.4763 -6.4763 -6.4144 -6.4144 -6.4130 -6.4130 -6.3857 -6.3857 -6.3841 -6.3841 -4.0282 -4.0282 -4.0233 -4.0233 3.8637 3.8637 3.8710 3.8710 6.2552 6.2552 6.2806 6.2806 6.9863 6.9863 6.9891 6.9891 11.0555 11.0555 11.0645 11.0645 12.3808 12.3808 12.4133 12.4133 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 0.2887-0.0000 ( 2543 PWs) bands (ev): -6.9718 -6.9260 -6.9081 -6.9020 -6.8901 -6.8812 -6.8687 -6.8508 -6.5477 -6.4999 -6.4740 -6.4395 -6.4273 -6.4167 -6.4074 -6.4032 -6.3991 -6.3934 -6.3748 -6.3692 -4.2981 -4.2947 -2.1571 -2.1546 1.2374 1.2457 3.7721 3.7929 4.8796 4.8894 5.7213 5.7227 6.9191 6.9508 7.3515 7.3537 10.0455 10.0571 11.4859 11.4951 12.4083 12.4223 12.6781 12.6782 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 0.1525 ( 2532 PWs) bands (ev): -6.9630 -6.9228 -6.9157 -6.9114 -6.8822 -6.8770 -6.8694 -6.8549 -6.5389 -6.4922 -6.4865 -6.4530 -6.4178 -6.4165 -6.4081 -6.4058 -6.3952 -6.3890 -6.3778 -6.3715 -4.0921 -4.0920 -2.6770 -2.6721 1.9347 1.9356 4.1013 4.1213 4.3222 4.3252 5.9023 5.9038 6.7699 6.7703 7.0255 7.0288 9.9365 9.9448 11.2316 11.2329 11.8263 11.8287 13.1928 13.1961 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 0.2887-0.3049 ( 2526 PWs) bands (ev): -6.9410 -6.9410 -6.9168 -6.9168 -6.8723 -6.8723 -6.8670 -6.8670 -6.5147 -6.5147 -6.4738 -6.4738 -6.4122 -6.4122 -6.4103 -6.4103 -6.3861 -6.3861 -6.3793 -6.3793 -3.5078 -3.5078 -3.5032 -3.5032 3.1278 3.1278 3.1336 3.1336 5.4111 5.4111 5.4353 5.4353 6.3980 6.3980 6.4007 6.4007 10.5366 10.5366 10.5427 10.5427 12.6292 12.6292 12.6463 12.6463 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 ( 2517 PWs) bands (ev): -6.9768 -6.9498 -6.9129 -6.9100 -6.8857 -6.8793 -6.8590 -6.8451 -6.5460 -6.5160 -6.4638 -6.4441 -6.4227 -6.4203 -6.4002 -6.3988 -6.3916 -6.3898 -6.3716 -6.3635 -3.4699 -3.4653 -1.7281 -1.7271 1.0127 1.0222 3.0357 3.0570 3.3399 3.3432 5.2365 5.2376 5.9313 5.9568 6.9269 6.9286 9.6445 9.6523 11.2869 11.2915 12.0675 12.0765 12.7357 12.7365 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 0.1525 ( 2519 PWs) bands (ev): -6.9681 -6.9436 -6.9224 -6.9186 -6.8789 -6.8742 -6.8612 -6.8507 -6.5343 -6.5052 -6.4761 -6.4552 -6.4194 -6.4178 -6.4046 -6.4045 -6.3873 -6.3832 -6.3723 -6.3649 -3.2874 -3.2853 -2.0992 -2.0975 1.1809 1.1856 2.5547 2.5583 4.0296 4.0460 5.4234 5.4245 6.3056 6.3176 6.5883 6.5895 9.6254 9.6362 10.4023 10.4070 11.6551 11.6598 13.2767 13.2827 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 0.4330-0.3049 ( 2512 PWs) bands (ev): -6.9465 -6.9465 -6.9305 -6.9305 -6.8669 -6.8669 -6.8646 -6.8646 -6.5056 -6.5056 -6.4801 -6.4801 -6.4137 -6.4137 -6.4109 -6.4109 -6.3783 -6.3783 -6.3720 -6.3720 -2.7765 -2.7765 -2.7748 -2.7748 1.7324 1.7324 1.7332 1.7332 5.5692 5.5692 5.5818 5.5818 5.9365 5.9365 5.9388 5.9388 9.9932 9.9932 9.9953 9.9953 11.5553 11.5553 11.5636 11.5636 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 ( 2514 PWs) bands (ev): -6.9692 -6.9692 -6.9142 -6.9142 -6.8814 -6.8814 -6.8504 -6.8504 -6.5320 -6.5320 -6.4530 -6.4530 -6.4218 -6.4218 -6.3949 -6.3949 -6.3919 -6.3919 -6.3630 -6.3630 -2.8582 -2.8582 -1.7752 -1.7752 0.9405 0.9405 2.1723 2.1723 3.5190 3.5190 5.0615 5.0615 5.3574 5.3574 6.7700 6.7700 9.4914 9.4914 11.1515 11.1515 11.9038 11.9038 12.6804 12.6804 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 0.1525 ( 2510 PWs) bands (ev): -6.9612 -6.9612 -6.9234 -6.9234 -6.8756 -6.8756 -6.8547 -6.8547 -6.5200 -6.5200 -6.4640 -6.4640 -6.4196 -6.4196 -6.4037 -6.4037 -6.3828 -6.3828 -6.3640 -6.3640 -2.7110 -2.7110 -1.9240 -1.9240 0.7933 0.7933 1.6804 1.6804 4.3264 4.3264 5.2506 5.2506 5.9248 5.9248 6.4265 6.4265 9.6952 9.6952 9.9578 9.9578 11.8572 11.8572 12.6218 12.6218 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 = 0.0000-0.5774-0.3049 ( 2492 PWs) bands (ev): -6.9425 -6.9425 -6.9425 -6.9425 -6.8648 -6.8648 -6.8648 -6.8648 -6.4917 -6.4917 -6.4917 -6.4917 -6.4131 -6.4131 -6.4131 -6.4131 -6.3710 -6.3710 -6.3710 -6.3710 -2.3262 -2.3262 -2.3262 -2.3262 1.0006 1.0006 1.0006 1.0006 5.7359 5.7359 5.7359 5.7359 5.7822 5.7822 5.7822 5.7822 9.8210 9.8210 9.8210 9.8210 11.0427 11.0427 11.0427 11.0427 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 ( 2521 PWs) bands (ev): -6.9685 -6.9224 -6.9105 -6.8931 -6.8906 -6.8814 -6.8688 -6.8574 -6.5499 -6.4895 -6.4776 -6.4395 -6.4278 -6.4161 -6.4099 -6.4027 -6.3996 -6.3989 -6.3735 -6.3703 -4.4812 -4.4785 -2.2893 -2.2860 1.2050 1.2125 4.2960 4.3167 5.3006 5.3026 5.7726 5.7818 7.2040 7.2230 7.2650 7.2745 11.0853 11.0866 11.2816 11.3002 11.8683 11.9306 12.6397 12.6440 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 0.1525 ( 2535 PWs) bands (ev): -6.9600 -6.9243 -6.9113 -6.9037 -6.8840 -6.8779 -6.8698 -6.8600 -6.5409 -6.4901 -6.4849 -6.4534 -6.4176 -6.4145 -6.4119 -6.4038 -6.3958 -6.3949 -6.3763 -6.3738 -4.2717 -4.2710 -2.8259 -2.8205 2.0088 2.0097 4.6045 4.6289 4.7585 4.7616 5.7952 5.7968 6.8921 6.9023 6.9452 6.9457 10.8902 10.8947 11.2689 11.2730 12.5220 12.5373 12.7886 12.8095 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 0.2165-0.3049 ( 2528 PWs) bands (ev): -6.9397 -6.9397 -6.9112 -6.9112 -6.8754 -6.8754 -6.8679 -6.8679 -6.5174 -6.5174 -6.4714 -6.4714 -6.4134 -6.4134 -6.4082 -6.4082 -6.3892 -6.3892 -6.3805 -6.3805 -3.6760 -3.6760 -3.6705 -3.6705 3.4744 3.4744 3.4842 3.4842 5.5854 5.5854 5.6134 5.6134 6.2727 6.2727 6.3069 6.3069 11.4746 11.4746 11.4968 11.4968 12.2166 12.2166 12.2928 12.2928 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 0.3608-0.0000 ( 2521 PWs) bands (ev): -6.9770 -6.9404 -6.9290 -6.8874 -6.8849 -6.8772 -6.8608 -6.8469 -6.5691 -6.4914 -6.4753 -6.4350 -6.4225 -6.4193 -6.4065 -6.3974 -6.3930 -6.3920 -6.3762 -6.3677 -3.7751 -3.7706 -1.8289 -1.8287 1.2017 1.2121 3.4092 3.4329 3.8283 3.8326 4.7769 4.7849 6.3978 6.4225 6.5287 6.5404 10.7845 10.7940 11.7878 11.7962 12.0273 12.0378 13.0570 13.0816 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 0.1525 ( 2512 PWs) bands (ev): -6.9688 -6.9404 -6.9280 -6.8998 -6.8806 -6.8717 -6.8615 -6.8519 -6.5533 -6.4889 -6.4857 -6.4490 -6.4173 -6.4151 -6.4074 -6.3989 -6.3931 -6.3880 -6.3762 -6.3694 -3.5818 -3.5801 -2.2789 -2.2760 1.5831 1.5866 3.2353 3.2386 4.0664 4.0871 4.9611 4.9726 6.1317 6.1378 6.6317 6.6438 10.4716 10.4745 11.4454 11.4508 12.0944 12.1084 12.7661 12.7795 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 0.3608-0.3049 ( 2520 PWs) bands (ev): -6.9512 -6.9512 -6.9181 -6.9181 -6.8710 -6.8710 -6.8607 -6.8607 -6.5194 -6.5194 -6.4707 -6.4707 -6.4140 -6.4140 -6.4044 -6.4044 -6.3874 -6.3874 -6.3740 -6.3740 -3.0358 -3.0358 -3.0318 -3.0318 2.3368 2.3368 2.3425 2.3425 5.3207 5.3207 5.3475 5.3475 5.7139 5.7139 5.7513 5.7513 10.9331 10.9331 10.9455 10.9455 12.3027 12.3027 12.3249 12.3249 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 ( 2512 PWs) bands (ev): -6.9753 -6.9614 -6.9383 -6.8842 -6.8798 -6.8764 -6.8536 -6.8472 -6.5751 -6.4920 -6.4701 -6.4389 -6.4233 -6.4195 -6.4008 -6.3939 -6.3901 -6.3890 -6.3723 -6.3622 -2.9383 -2.9349 -1.6901 -1.6892 1.0142 1.0203 2.4384 2.4438 3.4960 3.5056 4.4430 4.4621 5.4906 5.5068 6.1273 6.1336 10.5979 10.6081 11.1612 11.1712 12.1003 12.1081 13.2040 13.2346 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 0.1525 ( 2509 PWs) bands (ev): -6.9686 -6.9554 -6.9399 -6.8989 -6.8755 -6.8712 -6.8562 -6.8509 -6.5552 -6.4904 -6.4797 -6.4528 -6.4183 -6.4164 -6.4050 -6.3994 -6.3883 -6.3809 -6.3721 -6.3637 -2.7816 -2.7796 -1.8899 -1.8895 0.9388 0.9429 1.9384 1.9403 4.1211 4.1365 4.8014 4.8297 5.6841 5.6912 6.0956 6.1098 10.4431 10.4499 10.8993 10.9055 12.2083 12.2120 12.4814 12.5083 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 0.5052-0.3049 ( 2506 PWs) bands (ev): -6.9567 -6.9567 -6.9255 -6.9255 -6.8695 -6.8695 -6.8568 -6.8568 -6.5148 -6.5148 -6.4745 -6.4745 -6.4138 -6.4138 -6.4071 -6.4071 -6.3792 -6.3792 -6.3695 -6.3695 -2.3640 -2.3640 -2.3620 -2.3620 1.2259 1.2259 1.2309 1.2309 4.9285 4.9285 4.9525 4.9525 5.9554 5.9554 5.9820 5.9820 10.4084 10.4084 10.4246 10.4246 11.7211 11.7211 11.7394 11.7394 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 ( 2502 PWs) bands (ev): -6.9773 -6.9546 -6.9501 -6.8806 -6.8735 -6.8660 -6.8517 -6.8472 -6.5963 -6.4781 -6.4731 -6.4364 -6.4219 -6.4199 -6.4020 -6.3938 -6.3911 -6.3875 -6.3753 -6.3669 -3.0060 -3.0016 -1.6205 -1.6187 1.1352 1.1448 2.7350 2.7354 3.6164 3.6188 3.7924 3.8151 5.5212 5.5256 5.6488 5.6705 10.6391 10.6447 12.4915 12.5065 12.7766 12.7829 13.5389 13.5670 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 0.1525 ( 2506 PWs) bands (ev): -6.9713 -6.9562 -6.9423 -6.8863 -6.8771 -6.8675 -6.8518 -6.8503 -6.5725 -6.4907 -6.4753 -6.4508 -6.4163 -6.4141 -6.4012 -6.3956 -6.3905 -6.3881 -6.3735 -6.3681 -2.8422 -2.8398 -1.8668 -1.8666 1.1380 1.1436 2.2350 2.2363 3.8023 3.8032 4.5526 4.5720 5.1156 5.1212 6.1829 6.1932 11.1225 11.1277 11.3480 11.3510 12.5787 12.5941 13.2849 13.2922 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 0.4330-0.3049 ( 2508 PWs) bands (ev): -6.9615 -6.9615 -6.9181 -6.9181 -6.8706 -6.8706 -6.8517 -6.8517 -6.5265 -6.5265 -6.4692 -6.4692 -6.4124 -6.4124 -6.3986 -6.3986 -6.3888 -6.3888 -6.3704 -6.3704 -2.3994 -2.3994 -2.3964 -2.3964 1.4991 1.4991 1.5071 1.5071 4.3455 4.3455 4.3737 4.3737 5.9699 5.9699 5.9899 5.9899 10.8400 10.8400 10.8521 10.8521 13.1060 13.1060 13.1267 13.1268 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 0.5774-0.0000 ( 2486 PWs) bands (ev): -6.9712 -6.9672 -6.9566 -6.8770 -6.8732 -6.8573 -6.8491 -6.8467 -6.6068 -6.4778 -6.4634 -6.4418 -6.4227 -6.4208 -6.3992 -6.3929 -6.3899 -6.3856 -6.3743 -6.3659 -2.3835 -2.3820 -1.8376 -1.8374 1.3949 1.3968 2.0305 2.0323 3.1416 3.1429 4.3176 4.3408 5.0053 5.0167 5.1567 5.1568 10.2597 10.2652 12.7132 12.7222 13.1689 13.1906 14.5640 14.5882 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 0.5774 0.1525 ( 2509 PWs) bands (ev): -6.9690 -6.9641 -6.9488 -6.8817 -6.8715 -6.8713 -6.8486 -6.8468 -6.5798 -6.4904 -6.4692 -6.4564 -6.4148 -6.4142 -6.4003 -6.3940 -6.3915 -6.3850 -6.3727 -6.3670 -2.2748 -2.2739 -1.8679 -1.8678 1.1204 1.1226 1.5814 1.5836 3.3665 3.3677 4.7185 4.7192 5.0694 5.0890 5.7007 5.7093 10.9580 10.9604 11.7131 11.7158 12.1534 12.1642 13.2378 13.2775 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 0.5774-0.3049 ( 2514 PWs) bands (ev): -6.9652 -6.9652 -6.9189 -6.9189 -6.8702 -6.8702 -6.8474 -6.8474 -6.5285 -6.5285 -6.4705 -6.4705 -6.4105 -6.4105 -6.3991 -6.3991 -6.3872 -6.3872 -6.3693 -6.3693 -2.0329 -2.0329 -2.0319 -2.0319 1.0624 1.0624 1.0735 1.0735 3.9398 3.9398 3.9671 3.9671 6.1568 6.1568 6.1739 6.1739 10.6285 10.6285 10.6419 10.6419 12.9760 12.9761 13.0057 13.0057 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 the Fermi energy is 9.2104 ev ! total energy = -370.21593561 Ry Harris-Foulkes estimate = -370.21593561 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.60468247 Ry hartree contribution = 143.55190451 Ry xc contribution = -96.00415671 Ry ewald contribution = -197.15900093 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaP.save init_run : 4.76s CPU 23.25s WALL ( 1 calls) electrons : 41.83s CPU 45.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 2.52s WALL ( 1 calls) potinit : 0.36s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 34.48s CPU 35.41s WALL ( 10 calls) sum_band : 5.34s CPU 5.77s WALL ( 10 calls) v_of_rho : 0.22s CPU 1.19s WALL ( 10 calls) v_h : 0.05s CPU 0.07s WALL ( 10 calls) v_xc : 0.17s CPU 0.68s WALL ( 10 calls) newd : 1.08s CPU 1.72s WALL ( 10 calls) mix_rho : 0.41s CPU 1.77s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 630 calls) cegterg : 33.09s CPU 33.45s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.62s WALL ( 300 calls) addusdens : 0.25s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 18.54s CPU 19.61s WALL ( 1069 calls) s_psi : 1.82s CPU 1.95s WALL ( 1069 calls) g_psi : 0.02s CPU 0.13s WALL ( 739 calls) cdiaghg : 7.79s CPU 7.85s WALL ( 1009 calls) cegterg:over : 2.48s CPU 2.22s WALL ( 739 calls) cegterg:upda : 0.15s CPU 0.39s WALL ( 739 calls) cegterg:last : 0.10s CPU 0.21s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 14.79s CPU 15.24s WALL ( 1069 calls) h_psi:vnl : 3.72s CPU 4.33s WALL ( 1069 calls) add_vuspsi : 1.00s CPU 1.37s WALL ( 1069 calls) General routines calbec : 3.75s CPU 3.64s WALL ( 1369 calls) fft : 0.79s CPU 2.65s WALL ( 304 calls) ffts : 0.05s CPU 0.26s WALL ( 80 calls) fftw : 17.03s CPU 17.35s WALL ( 157584 calls) interpolate : 0.16s CPU 0.54s WALL ( 80 calls) Parallel routines fft_scatter : 13.41s CPU 13.71s WALL ( 157968 calls) PWSCF : 0m52.16s CPU 1m46.12s WALL This run was terminated on: 17:10:40 20Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=