Program PWSCF v.5.1.1 starts on 18Jun2016 at 18:57:30 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 24 17 5 1346 819 127 Max 25 18 6 1354 837 134 Sum 1153 829 241 64773 39755 6223 bravais-lattice index = 14 lattice parameter (alat) = 7.3669 a.u. unit-cell volume = 884.7206 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.366927 celldm(2)= 1.000000 celldm(3)= 2.212825 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 2.212825 ) 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 0.451911 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1506370), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1506370), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1506370), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1506370), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1506370), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1506370), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1506370), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1506370), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1506370), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1506370), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 64773 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 39755 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 222, 62) NL pseudopotentials 0.35 Mb ( 111, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1352) G-vector shells 0.01 Mb ( 665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 222, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 51.99191, renormalised to 52.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 59.7 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 5.2 total cpu time spent up to now is 80.4 secs total energy = -481.27377221 Ry Harris-Foulkes estimate = -481.28930552 Ry estimated scf accuracy < 0.06755688 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.1 total cpu time spent up to now is 86.7 secs total energy = -481.27040518 Ry Harris-Foulkes estimate = -481.27667627 Ry estimated scf accuracy < 0.02501619 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 3.1 total cpu time spent up to now is 94.3 secs total energy = -481.27188392 Ry Harris-Foulkes estimate = -481.27381724 Ry estimated scf accuracy < 0.00942277 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.7 total cpu time spent up to now is 102.0 secs total energy = -481.27249283 Ry Harris-Foulkes estimate = -481.27302492 Ry estimated scf accuracy < 0.00188765 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 5.7 total cpu time spent up to now is 112.5 secs total energy = -481.27286590 Ry Harris-Foulkes estimate = -481.27306849 Ry estimated scf accuracy < 0.00080359 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.1 total cpu time spent up to now is 119.2 secs total energy = -481.27286069 Ry Harris-Foulkes estimate = -481.27292177 Ry estimated scf accuracy < 0.00016862 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 4.1 total cpu time spent up to now is 131.2 secs total energy = -481.27289771 Ry Harris-Foulkes estimate = -481.27293857 Ry estimated scf accuracy < 0.00007472 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.1 total cpu time spent up to now is 138.9 secs total energy = -481.27291740 Ry Harris-Foulkes estimate = -481.27291998 Ry estimated scf accuracy < 0.00000874 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 146.4 secs total energy = -481.27291919 Ry Harris-Foulkes estimate = -481.27291930 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.1 total cpu time spent up to now is 154.2 secs total energy = -481.27291952 Ry Harris-Foulkes estimate = -481.27291947 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 161.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4991 PWs) bands (ev): -50.6707 -50.6707 -50.6706 -50.6706 -24.9920 -24.9920 -24.9898 -24.9898 -17.3018 -17.3018 -17.2888 -17.2888 -17.2483 -17.2483 -17.2475 -17.2475 -3.6567 -3.6567 -3.5882 -3.5882 -3.2186 -3.2186 -3.1440 -3.1440 -3.1298 -3.1298 -0.8259 -0.8259 0.5952 0.5952 2.1430 2.1430 7.3406 7.3406 7.5953 7.5953 8.3853 8.3853 8.6803 8.6803 8.9074 8.9074 9.5626 9.5626 10.0072 10.0072 10.1336 10.1336 11.5803 11.5803 12.0169 12.0169 12.0977 12.0977 12.3130 12.3130 12.4287 12.4287 13.3597 13.3597 13.4668 13.4668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1506 ( 4948 PWs) bands (ev): -50.6707 -50.6707 -50.6706 -50.6706 -24.9913 -24.9913 -24.9901 -24.9901 -17.2986 -17.2986 -17.2915 -17.2915 -17.2481 -17.2481 -17.2476 -17.2476 -3.6566 -3.6566 -3.5881 -3.5881 -3.2185 -3.2185 -3.1439 -3.1439 -3.1296 -3.1296 -0.6318 -0.6318 0.1229 0.1229 2.6146 2.6146 6.2822 6.2822 8.3892 8.3892 8.6592 8.6592 8.9289 8.9289 8.9627 8.9627 9.4883 9.4883 9.9284 9.9284 10.0079 10.0079 11.0568 11.0568 12.0508 12.0508 12.3623 12.3623 12.5482 12.5482 12.5640 12.5640 13.3795 13.3795 13.4456 13.4456 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 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 0.1429-0.0000 ( 4948 PWs) bands (ev): -50.6705 -50.6705 -50.6704 -50.6704 -24.9931 -24.9929 -24.9912 -24.9910 -17.3040 -17.3037 -17.2913 -17.2903 -17.2569 -17.2563 -17.2501 -17.2499 -3.6584 -3.6583 -3.5848 -3.5840 -3.2207 -3.2205 -3.1385 -3.1367 -3.1316 -3.1306 -0.6241 -0.6233 0.7420 0.7503 2.3090 2.3093 6.6708 6.7517 6.9272 7.0067 7.8150 7.8237 8.9089 8.9673 9.0569 9.0819 9.7340 9.7699 9.7889 9.8536 10.2219 10.2387 11.3321 11.3905 11.7905 11.7917 12.2693 12.2937 12.4655 12.4925 12.7642 12.7654 13.1171 13.1786 13.2372 13.3092 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 0.0229 0.0003 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 0.1429 0.1506 ( 4965 PWs) bands (ev): -50.6705 -50.6705 -50.6704 -50.6704 -24.9928 -24.9925 -24.9918 -24.9915 -17.3019 -17.3018 -17.2933 -17.2921 -17.2572 -17.2565 -17.2502 -17.2500 -3.6585 -3.6584 -3.5849 -3.5840 -3.2208 -3.2205 -3.1386 -3.1368 -3.1316 -3.1307 -0.4404 -0.4375 0.3072 0.3097 2.7155 2.7189 6.3667 6.4115 6.7395 6.8069 8.1537 8.1761 8.9771 8.9875 9.1579 9.1948 9.6940 9.7266 9.8094 9.8371 10.3226 10.3712 11.2665 11.2899 11.6782 11.7250 11.8456 11.8596 12.7292 12.7373 12.9069 12.9116 13.1729 13.1763 13.5244 13.5491 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 0.7452 0.3438 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 0.2857-0.0000 ( 4962 PWs) bands (ev): -50.6700 -50.6700 -50.6699 -50.6699 -24.9961 -24.9958 -24.9946 -24.9943 -17.3175 -17.3169 -17.2940 -17.2919 -17.2744 -17.2741 -17.2514 -17.2512 -3.6631 -3.6631 -3.5776 -3.5765 -3.2261 -3.2258 -3.1346 -3.1336 -3.1241 -3.1220 -0.0398 -0.0391 1.1711 1.1911 2.6297 2.6314 4.8661 4.9094 6.0088 6.0334 8.0658 8.0731 8.7105 8.7983 9.1719 9.3049 9.5839 9.6313 9.7614 9.7770 10.5326 10.5667 10.7242 10.8247 11.2297 11.2721 12.3644 12.4029 12.6033 12.6168 13.0498 13.1138 13.3058 13.3787 13.8307 13.8667 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 0.9777 0.6595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1506 ( 4966 PWs) bands (ev): -50.6700 -50.6700 -50.6699 -50.6699 -24.9957 -24.9955 -24.9950 -24.9946 -17.3172 -17.3167 -17.2944 -17.2923 -17.2743 -17.2740 -17.2514 -17.2513 -3.6632 -3.6631 -3.5776 -3.5766 -3.2261 -3.2258 -3.1347 -3.1337 -3.1242 -3.1220 0.1131 0.1171 0.8392 0.8450 2.8364 2.8451 4.8743 4.8998 6.3578 6.3584 7.4864 7.5067 8.5758 8.6072 9.4682 9.5012 9.6849 9.7309 9.8681 9.8775 10.2731 10.3036 10.8520 10.8944 11.3825 11.3948 12.0029 12.0245 12.6378 12.6409 13.2881 13.2894 13.4765 13.5045 13.8756 13.9204 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 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4944 PWs) bands (ev): -50.6696 -50.6696 -50.6696 -50.6696 -24.9979 -24.9978 -24.9973 -24.9972 -17.3317 -17.3314 -17.3017 -17.3005 -17.2800 -17.2796 -17.2502 -17.2501 -3.6673 -3.6673 -3.5722 -3.5718 -3.2304 -3.2303 -3.1361 -3.1357 -3.1119 -3.1110 0.7713 0.7784 1.7486 1.7974 2.3953 2.4291 3.6229 3.6367 5.8096 5.8124 6.8501 6.8704 9.3781 9.4009 9.4457 9.4533 9.7905 9.8017 10.0319 10.0998 10.2553 10.3199 10.5879 10.5999 10.9483 10.9528 12.0341 12.0524 12.7283 12.7403 13.5223 13.5327 13.6665 13.7776 14.0031 14.2008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1506 ( 4956 PWs) bands (ev): -50.6696 -50.6696 -50.6696 -50.6696 -24.9978 -24.9977 -24.9975 -24.9973 -17.3318 -17.3316 -17.3019 -17.3007 -17.2799 -17.2795 -17.2501 -17.2501 -3.6674 -3.6673 -3.5723 -3.5718 -3.2305 -3.2303 -3.1361 -3.1357 -3.1120 -3.1111 0.8607 0.8613 1.6196 1.6312 2.4397 2.4411 3.4934 3.5080 6.2971 6.3173 7.2190 7.2695 8.1485 8.1649 9.3296 9.3374 9.6837 9.6890 9.9621 9.9648 10.3336 10.3832 10.8016 10.8957 11.0441 11.0946 12.2735 12.2796 12.9751 13.0175 13.6228 13.6723 13.7643 13.8455 14.0932 14.1453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4955 PWs) bands (ev): -50.6703 -50.6703 -50.6702 -50.6702 -24.9946 -24.9942 -24.9927 -24.9923 -17.3038 -17.3037 -17.2947 -17.2936 -17.2604 -17.2592 -17.2586 -17.2586 -3.6608 -3.6608 -3.5817 -3.5807 -3.2237 -3.2232 -3.1342 -3.1332 -3.1309 -3.1307 -0.4235 -0.4215 0.8912 0.9027 2.4515 2.4518 6.4714 6.4953 6.7776 6.8023 7.9394 7.9625 7.9800 8.0261 8.5159 8.5284 9.4326 9.5868 9.9984 10.1771 10.3791 10.3797 11.3228 11.3548 11.5225 11.6491 11.9848 12.0655 12.5882 12.6286 13.2147 13.2399 13.4113 13.4647 13.7451 13.7452 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 0.0445 0.0044 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 = 0.1429 0.1429 0.1506 ( 4960 PWs) bands (ev): -50.6703 -50.6703 -50.6702 -50.6702 -24.9941 -24.9938 -24.9931 -24.9928 -17.3020 -17.3014 -17.2968 -17.2953 -17.2611 -17.2598 -17.2587 -17.2576 -3.6609 -3.6608 -3.5818 -3.5808 -3.2237 -3.2232 -3.1342 -3.1332 -3.1309 -3.1308 -0.2486 -0.2432 0.4876 0.4917 2.8002 2.8047 6.4541 6.4692 6.5394 6.5790 7.7324 7.8016 8.3079 8.4121 8.5431 8.5795 9.3965 9.4912 10.0903 10.1448 10.6006 10.6612 10.8210 10.8571 11.6710 11.7135 12.1258 12.2037 12.3181 12.3866 13.3778 13.3854 13.4885 13.5444 13.9688 13.9773 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 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 = 0.1429 0.2857-0.0000 ( 4959 PWs) bands (ev): -50.6698 -50.6698 -50.6697 -50.6697 -24.9973 -24.9969 -24.9960 -24.9956 -17.3156 -17.3149 -17.2955 -17.2944 -17.2798 -17.2789 -17.2611 -17.2590 -3.6670 -3.6670 -3.5754 -3.5743 -3.2303 -3.2295 -3.1354 -3.1342 -3.1203 -3.1183 0.1551 0.1590 1.3170 1.3375 2.7052 2.7077 5.0275 5.0711 6.2100 6.2304 7.9793 8.0077 8.0748 8.1427 8.3842 8.5258 9.0129 9.0634 9.6881 9.7342 10.1007 10.2020 10.8816 11.0075 11.3198 11.3954 11.8780 11.9067 12.7454 12.8056 13.5089 13.5945 13.7562 13.8109 13.9871 14.0043 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 0.0550 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1506 ( 4967 PWs) bands (ev): -50.6698 -50.6698 -50.6697 -50.6697 -24.9971 -24.9967 -24.9963 -24.9959 -17.3154 -17.3148 -17.2957 -17.2945 -17.2800 -17.2791 -17.2611 -17.2590 -3.6670 -3.6670 -3.5755 -3.5744 -3.2303 -3.2295 -3.1355 -3.1342 -3.1204 -3.1184 0.3027 0.3117 1.0037 1.0115 2.8856 2.8934 5.0227 5.0492 6.5735 6.5839 7.4750 7.5547 7.8812 8.0099 8.7535 8.7728 8.9298 8.9481 9.8553 9.9315 10.2879 10.3393 10.5365 10.5905 11.1242 11.1649 11.8521 11.8911 12.8206 12.8916 13.6737 13.7123 13.8419 13.8729 14.0865 14.1017 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4958 PWs) bands (ev): -50.6694 -50.6694 -50.6694 -50.6694 -24.9994 -24.9990 -24.9986 -24.9985 -17.3303 -17.3295 -17.2993 -17.2980 -17.2893 -17.2888 -17.2597 -17.2571 -3.6725 -3.6724 -3.5708 -3.5702 -3.2353 -3.2345 -3.1365 -3.1354 -3.1098 -3.1087 0.9568 0.9691 1.8741 1.9200 2.4659 2.4957 3.8126 3.8391 6.0362 6.0390 6.9299 6.9417 8.6412 8.7655 8.9886 9.2033 9.4564 9.5088 9.5592 9.6276 9.8695 9.9554 10.2486 10.4340 10.7126 10.7532 10.8940 10.9911 13.5155 13.6093 13.7433 13.8328 13.8857 13.9294 14.1604 14.1919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1506 ( 4966 PWs) bands (ev): -50.6694 -50.6694 -50.6694 -50.6694 -24.9994 -24.9989 -24.9987 -24.9986 -17.3305 -17.3296 -17.2995 -17.2981 -17.2892 -17.2887 -17.2597 -17.2570 -3.6725 -3.6724 -3.5709 -3.5703 -3.2353 -3.2345 -3.1366 -3.1355 -3.1099 -3.1088 1.0432 1.0580 1.7475 1.7606 2.5082 2.5133 3.6872 3.7103 6.4835 6.4975 7.2717 7.2965 7.9826 8.1020 8.7891 8.9546 9.2073 9.3084 9.5142 9.5978 9.9421 10.0211 10.3730 10.4476 10.5348 10.6856 11.3909 11.4722 13.2015 13.3127 13.7755 13.8318 13.8582 13.9344 14.1506 14.1855 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4968 PWs) bands (ev): -50.6693 -50.6693 -50.6693 -50.6693 -25.0001 -24.9998 -24.9991 -24.9987 -17.3133 -17.3118 -17.3100 -17.3090 -17.2830 -17.2789 -17.2786 -17.2771 -3.6767 -3.6766 -3.5710 -3.5699 -3.2386 -3.2375 -3.1360 -3.1345 -3.1118 -3.1100 0.7126 0.7189 1.7211 1.7449 2.8121 2.8157 5.1453 5.1934 6.4197 6.5253 6.9832 7.1017 7.3888 7.3923 7.6840 7.6866 9.1258 9.3249 9.3822 9.4040 9.8192 10.0062 10.3934 10.4048 10.4657 10.5894 10.9930 11.0573 13.0147 13.1229 13.3917 13.4759 14.2707 14.2764 14.7102 14.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1506 ( 4982 PWs) bands (ev): -50.6693 -50.6693 -50.6693 -50.6693 -25.0000 -24.9997 -24.9992 -24.9989 -17.3137 -17.3124 -17.3095 -17.3084 -17.2835 -17.2796 -17.2786 -17.2764 -3.6767 -3.6766 -3.5711 -3.5700 -3.2386 -3.2375 -3.1361 -3.1346 -3.1120 -3.1101 0.8434 0.8584 1.4649 1.4772 2.9236 2.9298 5.1324 5.1662 6.4160 6.4270 7.1410 7.1852 7.3805 7.4304 8.2662 8.3021 8.4773 8.5085 9.6326 9.6965 9.8533 9.8837 10.0080 10.0997 10.4390 10.5097 10.9963 11.0230 13.2597 13.4181 13.6077 13.7149 14.1749 14.2101 14.4278 14.4821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4978 PWs) bands (ev): -50.6689 -50.6689 -50.6689 -50.6689 -25.0023 -25.0019 -25.0015 -25.0014 -17.3275 -17.3263 -17.3100 -17.3094 -17.2938 -17.2922 -17.2777 -17.2743 -3.6852 -3.6851 -3.5676 -3.5669 -3.2445 -3.2434 -3.1356 -3.1343 -3.1044 -3.1032 1.4717 1.4860 2.2034 2.2410 2.6158 2.6348 4.3667 4.4124 6.6024 6.6066 6.9566 6.9721 7.1103 7.1728 7.9906 8.0415 8.6066 8.6691 9.0353 9.2185 9.5358 9.5966 9.7519 9.8608 9.9454 10.0791 10.6560 10.6880 13.2602 13.3242 13.8337 13.8915 14.4006 14.4570 14.5598 14.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1506 ( 4971 PWs) bands (ev): -50.6689 -50.6689 -50.6689 -50.6689 -25.0022 -25.0019 -25.0015 -25.0013 -17.3276 -17.3264 -17.3099 -17.3093 -17.2939 -17.2923 -17.2776 -17.2742 -3.6852 -3.6850 -3.5677 -3.5669 -3.2445 -3.2434 -3.1356 -3.1343 -3.1045 -3.1033 1.5563 1.5793 2.0870 2.1036 2.6582 2.6643 4.2587 4.2955 6.5729 6.6124 6.8869 6.9473 7.6065 7.6511 8.0402 8.0602 8.5279 8.5745 8.8933 8.9670 9.3646 9.5164 9.8072 9.8590 10.0839 10.2495 10.6057 10.7009 13.3457 13.4742 13.7227 13.8321 14.1013 14.2001 14.2960 14.3872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4996 PWs) bands (ev): -50.6685 -50.6685 -50.6685 -50.6685 -25.0043 -25.0043 -25.0040 -25.0039 -17.3274 -17.3272 -17.3255 -17.3246 -17.2905 -17.2887 -17.2875 -17.2869 -3.6963 -3.6963 -3.5650 -3.5646 -3.2504 -3.2498 -3.1336 -3.1329 -3.0994 -3.0986 2.1259 2.1305 2.5440 2.5696 2.6449 2.6473 5.0476 5.1124 6.1561 6.1770 6.7438 6.7546 6.7921 6.8001 7.1303 7.1457 8.0000 8.0438 8.8858 8.9391 8.9663 9.1210 9.6147 9.7263 9.7653 9.8059 10.4557 10.4604 13.5185 13.5823 14.3190 14.3709 14.4104 14.4240 14.7803 14.7837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1506 ( 4996 PWs) bands (ev): -50.6685 -50.6685 -50.6685 -50.6685 -25.0044 -25.0043 -25.0040 -25.0039 -17.3273 -17.3268 -17.3258 -17.3247 -17.2904 -17.2884 -17.2878 -17.2870 -3.6963 -3.6963 -3.5651 -3.5646 -3.2504 -3.2498 -3.1337 -3.1330 -3.0994 -3.0987 2.1844 2.2033 2.4730 2.4882 2.6923 2.6963 4.9854 5.0360 5.8297 5.8380 6.7820 6.7872 6.8480 6.9168 7.0131 7.0696 8.3912 8.4222 9.0153 9.1235 9.3581 9.3988 9.6873 9.6996 9.8358 9.9315 10.3029 10.3210 13.6027 13.6548 13.8276 13.8337 13.9926 14.0533 14.2688 14.2862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2811 ev ! total energy = -481.27291962 Ry Harris-Foulkes estimate = -481.27291958 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.83390699 Ry hartree contribution = 121.74527379 Ry xc contribution = -163.78211123 Ry ewald contribution = -257.40206752 Ry smearing contrib. (-TS) = -0.00010767 Ry convergence has been achieved in 11 iterations Writing output data file Hf2GaSb3.save init_run : 13.73s CPU 32.45s WALL ( 1 calls) electrons : 98.34s CPU 102.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.83s CPU 4.02s WALL ( 1 calls) potinit : 0.54s CPU 2.79s WALL ( 1 calls) Called by electrons: c_bands : 81.36s CPU 82.41s WALL ( 12 calls) sum_band : 11.89s CPU 12.85s WALL ( 12 calls) v_of_rho : 0.25s CPU 1.73s WALL ( 12 calls) v_h : 0.01s CPU 0.03s WALL ( 12 calls) v_xc : 0.24s CPU 0.99s WALL ( 12 calls) newd : 4.70s CPU 5.10s WALL ( 12 calls) mix_rho : 0.29s CPU 1.59s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.26s WALL ( 500 calls) cegterg : 77.28s CPU 78.02s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.78s WALL ( 240 calls) addusdens : 1.53s CPU 1.52s WALL ( 12 calls) Called by *egterg: h_psi : 39.92s CPU 41.31s WALL ( 1064 calls) s_psi : 6.33s CPU 6.40s WALL ( 1064 calls) g_psi : 0.07s CPU 0.24s WALL ( 804 calls) cdiaghg : 19.64s CPU 19.72s WALL ( 1024 calls) cegterg:over : 5.90s CPU 5.70s WALL ( 804 calls) cegterg:upda : 1.04s CPU 1.30s WALL ( 804 calls) cegterg:last : 0.52s CPU 0.62s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 28.24s CPU 28.76s WALL ( 1064 calls) h_psi:vnl : 11.61s CPU 12.43s WALL ( 1064 calls) add_vuspsi : 4.52s CPU 4.95s WALL ( 1064 calls) General routines calbec : 9.60s CPU 9.92s WALL ( 1304 calls) fft : 0.58s CPU 2.01s WALL ( 366 calls) ffts : 0.04s CPU 0.17s WALL ( 96 calls) fftw : 32.27s CPU 32.63s WALL ( 180440 calls) interpolate : 0.08s CPU 0.33s WALL ( 96 calls) Parallel routines fft_scatter : 22.19s CPU 22.79s WALL ( 180902 calls) PWSCF : 2m 0.52s CPU 2m51.01s WALL This run was terminated on: 19: 0:17 18Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=