Program PWSCF v.5.1.1 starts on 27Aug2015 at 17: 7: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 34 17 5 938 333 55 Max 35 18 6 943 348 60 Sum 1663 847 253 45143 16361 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.7689 a.u. unit-cell volume = 331.5596 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.768888 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 45143 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 94, 24) NL pseudopotentials 0.03 Mb ( 47, 48) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 942) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 94, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 15.99728, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 38.0 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 43.0 secs total energy = -112.02292168 Ry Harris-Foulkes estimate = -112.10934608 Ry estimated scf accuracy < 0.22977461 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 2.3 total cpu time spent up to now is 45.8 secs total energy = -112.06846020 Ry Harris-Foulkes estimate = -112.07159825 Ry estimated scf accuracy < 0.02301442 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.4 total cpu time spent up to now is 49.2 secs total energy = -112.07151503 Ry Harris-Foulkes estimate = -112.07516511 Ry estimated scf accuracy < 0.01022339 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 4.1 total cpu time spent up to now is 52.7 secs total energy = -112.07457286 Ry Harris-Foulkes estimate = -112.07898535 Ry estimated scf accuracy < 0.01764307 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 54.6 secs total energy = -112.07137785 Ry Harris-Foulkes estimate = -112.07512919 Ry estimated scf accuracy < 0.00673699 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 4.1 total cpu time spent up to now is 57.8 secs total energy = -112.07407369 Ry Harris-Foulkes estimate = -112.07499913 Ry estimated scf accuracy < 0.00240595 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.3 total cpu time spent up to now is 59.8 secs total energy = -112.07425795 Ry Harris-Foulkes estimate = -112.07430282 Ry estimated scf accuracy < 0.00029868 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 5.0 total cpu time spent up to now is 63.2 secs total energy = -112.07441946 Ry Harris-Foulkes estimate = -112.07442038 Ry estimated scf accuracy < 0.00000161 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 5.2 total cpu time spent up to now is 67.5 secs total energy = -112.07442038 Ry Harris-Foulkes estimate = -112.07442186 Ry estimated scf accuracy < 0.00000257 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.6 total cpu time spent up to now is 73.0 secs total energy = -112.07442094 Ry Harris-Foulkes estimate = -112.07442151 Ry estimated scf accuracy < 0.00000086 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 4.2 total cpu time spent up to now is 76.3 secs total energy = -112.07442132 Ry Harris-Foulkes estimate = -112.07442148 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 1.0 total cpu time spent up to now is 78.2 secs total energy = -112.07442128 Ry Harris-Foulkes estimate = -112.07442135 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.2 total cpu time spent up to now is 80.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -42.9935 -42.9935 -21.9545 -21.9545 -21.4477 -21.4477 -21.4477 -21.4477 -3.5582 -3.5582 4.7203 4.7203 4.7534 4.7534 4.7534 4.7534 8.3505 8.3505 8.3505 8.3505 9.7857 9.7857 12.0245 12.0251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2046 PWs) bands (ev): -42.9929 -42.9929 -21.9583 -21.9583 -21.4546 -21.4546 -21.4490 -21.4490 -3.4070 -3.4070 4.3732 4.3732 4.7944 4.7944 4.8159 4.8174 8.2797 8.2819 8.2819 8.2873 10.2930 10.2930 11.4309 11.4309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2027 PWs) bands (ev): -42.9915 -42.9915 -21.9673 -21.9673 -21.4702 -21.4702 -21.4521 -21.4521 -3.0407 -3.0407 3.7217 3.7217 4.9138 4.9138 4.9364 4.9386 8.2933 8.2933 8.2936 8.3045 9.6827 9.6827 11.2322 11.2377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2039 PWs) bands (ev): -42.9904 -42.9904 -21.9748 -21.9748 -21.4825 -21.4825 -21.4547 -21.4547 -2.7135 -2.7135 3.2911 3.2911 4.9824 4.9824 5.0058 5.0068 8.5561 8.5561 8.5650 8.5721 8.7897 8.7897 10.4837 10.4865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2046 PWs) bands (ev): -42.9929 -42.9929 -21.9583 -21.9583 -21.4546 -21.4546 -21.4490 -21.4490 -3.4070 -3.4070 4.3732 4.3732 4.7944 4.7944 4.8159 4.8174 8.2797 8.2819 8.2819 8.2873 10.2930 10.2930 11.4309 11.4309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2029 PWs) bands (ev): -42.9927 -42.9927 -21.9595 -21.9595 -21.4553 -21.4553 -21.4510 -21.4510 -3.3566 -3.3566 4.2947 4.2947 4.8107 4.8107 4.8306 4.8306 8.0053 8.0053 8.4778 8.4778 10.5538 10.5538 11.3872 11.3905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2035 PWs) bands (ev): -42.9916 -42.9916 -21.9677 -21.9659 -21.4683 -21.4664 -21.4545 -21.4544 -3.0618 -3.0600 3.8318 3.8326 4.8795 4.8834 4.9325 4.9334 7.8130 7.8160 8.5785 8.5806 10.0251 10.0277 10.7963 10.7985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2044 PWs) bands (ev): -42.9904 -42.9904 -21.9768 -21.9728 -21.4825 -21.4778 -21.4580 -21.4579 -2.7168 -2.7121 3.4689 3.4707 4.8254 4.8312 5.0328 5.0328 8.0016 8.0074 8.7125 8.7138 8.8313 8.8325 10.2437 10.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2026 PWs) bands (ev): -42.9900 -42.9900 -21.9797 -21.9746 -21.4869 -21.4808 -21.4593 -21.4588 -2.6025 -2.5963 3.3987 3.4037 4.7293 4.7328 5.0708 5.0720 8.2086 8.2191 8.4753 8.4834 8.7293 8.7364 10.1628 10.1768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2037 PWs) bands (ev): -42.9907 -42.9907 -21.9743 -21.9703 -21.4789 -21.4737 -21.4571 -21.4564 -2.8258 -2.8212 3.6124 3.6164 4.7307 4.7317 5.0319 5.0340 8.0831 8.0914 8.5959 8.6001 9.0281 9.0365 10.3168 10.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2029 PWs) bands (ev): -42.9920 -42.9920 -21.9648 -21.9630 -21.4644 -21.4620 -21.4524 -21.4520 -3.1839 -3.1821 4.0173 4.0178 4.7885 4.7896 4.9107 4.9128 8.0459 8.0526 8.4229 8.4286 10.2852 10.2913 10.7212 10.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2027 PWs) bands (ev): -42.9915 -42.9915 -21.9673 -21.9673 -21.4702 -21.4702 -21.4521 -21.4521 -3.0407 -3.0407 3.7217 3.7217 4.9138 4.9138 4.9364 4.9386 8.2933 8.2933 8.2936 8.3045 9.6827 9.6827 11.2331 11.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2035 PWs) bands (ev): -42.9916 -42.9916 -21.9677 -21.9659 -21.4683 -21.4664 -21.4545 -21.4544 -3.0618 -3.0600 3.8318 3.8326 4.8795 4.8834 4.9325 4.9334 7.8130 7.8160 8.5785 8.5806 10.0251 10.0277 10.7963 10.7985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2036 PWs) bands (ev): -42.9909 -42.9909 -21.9714 -21.9714 -21.4727 -21.4727 -21.4589 -21.4589 -2.8685 -2.8685 3.5885 3.5885 5.0349 5.0349 5.0510 5.0510 7.3410 7.3410 8.7860 8.7860 10.2099 10.2101 10.2219 10.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2039 PWs) bands (ev): -42.9899 -42.9899 -21.9795 -21.9754 -21.4836 -21.4788 -21.4634 -21.4630 -2.5956 -2.5908 3.4159 3.4168 4.9531 4.9640 5.1649 5.1651 7.2888 7.2913 8.8750 8.8779 8.9005 8.9036 9.7947 9.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2048 PWs) bands (ev): -42.9895 -42.9895 -21.9840 -21.9767 -21.4895 -21.4790 -21.4678 -21.4654 -2.4546 -2.4453 3.6194 3.6200 4.4549 4.4719 5.2077 5.2091 7.3844 7.3899 8.5509 8.5613 8.6389 8.6450 9.9878 10.0099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2045 PWs) bands (ev): -42.9898 -42.9898 -21.9817 -21.9744 -21.4871 -21.4759 -21.4660 -21.4628 -2.5631 -2.5541 3.8149 3.8237 4.2303 4.2339 5.1555 5.1578 7.8966 7.9045 8.1641 8.1744 8.9165 8.9179 9.8495 9.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2037 PWs) bands (ev): -42.9907 -42.9907 -21.9743 -21.9703 -21.4789 -21.4737 -21.4571 -21.4564 -2.8258 -2.8212 3.6124 3.6164 4.7307 4.7317 5.0319 5.0340 8.0831 8.0914 8.5959 8.6001 9.0281 9.0365 10.3168 10.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2039 PWs) bands (ev): -42.9904 -42.9904 -21.9748 -21.9748 -21.4825 -21.4825 -21.4547 -21.4547 -2.7135 -2.7135 3.2911 3.2911 4.9824 4.9824 5.0058 5.0068 8.5561 8.5561 8.5650 8.5721 8.7897 8.7897 10.4835 10.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2044 PWs) bands (ev): -42.9904 -42.9904 -21.9768 -21.9728 -21.4825 -21.4778 -21.4580 -21.4579 -2.7168 -2.7121 3.4689 3.4707 4.8254 4.8312 5.0328 5.0328 8.0016 8.0074 8.7125 8.7138 8.8313 8.8325 10.2437 10.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2039 PWs) bands (ev): -42.9899 -42.9899 -21.9795 -21.9754 -21.4836 -21.4788 -21.4634 -21.4630 -2.5956 -2.5908 3.4159 3.4168 4.9531 4.9640 5.1649 5.1651 7.2888 7.2913 8.8750 8.8779 8.9005 8.9036 9.7947 9.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2036 PWs) bands (ev): -42.9894 -42.9894 -21.9809 -21.9809 -21.4863 -21.4863 -21.4652 -21.4652 -2.4345 -2.4345 3.1952 3.1952 5.2870 5.2870 5.2998 5.2998 6.9457 6.9457 8.9189 8.9189 9.0612 9.0612 9.3527 9.3608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2052 PWs) bands (ev): -42.9892 -42.9892 -21.9847 -21.9797 -21.4902 -21.4840 -21.4677 -21.4670 -2.3739 -2.3674 3.3000 3.3013 5.0118 5.0296 5.3105 5.3112 6.9642 6.9687 8.5250 8.5389 8.8125 8.8248 9.5693 9.5793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2048 PWs) bands (ev): -42.9895 -42.9895 -21.9840 -21.9767 -21.4895 -21.4790 -21.4678 -21.4654 -2.4546 -2.4453 3.6194 3.6200 4.4549 4.4719 5.2077 5.2091 7.3844 7.3899 8.5509 8.5613 8.6389 8.6450 9.9878 10.0099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2026 PWs) bands (ev): -42.9900 -42.9900 -21.9797 -21.9746 -21.4869 -21.4808 -21.4593 -21.4588 -2.6025 -2.5963 3.3987 3.4037 4.7293 4.7328 5.0708 5.0720 8.2086 8.2191 8.4753 8.4834 8.7293 8.7364 10.1628 10.1768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2035 PWs) bands (ev): -42.9916 -42.9916 -21.9677 -21.9659 -21.4683 -21.4664 -21.4545 -21.4544 -3.0618 -3.0600 3.8318 3.8326 4.8795 4.8834 4.9325 4.9334 7.8130 7.8160 8.5785 8.5806 10.0251 10.0277 10.7963 10.7985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2029 PWs) bands (ev): -42.9920 -42.9920 -21.9648 -21.9630 -21.4644 -21.4620 -21.4524 -21.4520 -3.1839 -3.1821 4.0173 4.0178 4.7885 4.7896 4.9107 4.9128 8.0459 8.0526 8.4229 8.4286 10.2852 10.2913 10.7212 10.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2038 PWs) bands (ev): -42.9905 -42.9905 -21.9757 -21.9713 -21.4790 -21.4733 -21.4605 -21.4592 -2.7747 -2.7697 3.6214 3.6247 4.7444 4.7493 5.0701 5.0821 7.6839 7.6881 8.6988 8.7077 9.1149 9.1213 10.0986 10.1078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2036 PWs) bands (ev): -42.9897 -42.9897 -21.9823 -21.9753 -21.4876 -21.4780 -21.4656 -21.4634 -2.5289 -2.5202 3.6347 3.6397 4.4609 4.4692 5.1427 5.1572 7.6669 7.6704 8.2947 8.3108 8.8901 8.8974 9.8768 9.8941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2044 PWs) bands (ev): -42.9904 -42.9904 -21.9768 -21.9728 -21.4825 -21.4778 -21.4580 -21.4579 -2.7168 -2.7121 3.4689 3.4707 4.8254 4.8312 5.0328 5.0328 8.0016 8.0074 8.7125 8.7138 8.8313 8.8325 10.2437 10.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2037 PWs) bands (ev): -42.9907 -42.9907 -21.9743 -21.9703 -21.4789 -21.4737 -21.4571 -21.4564 -2.8258 -2.8212 3.6124 3.6164 4.7307 4.7317 5.0319 5.0340 8.0831 8.0914 8.5959 8.6001 9.0281 9.0365 10.3168 10.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2038 PWs) bands (ev): -42.9905 -42.9905 -21.9757 -21.9713 -21.4790 -21.4733 -21.4605 -21.4592 -2.7747 -2.7697 3.6214 3.6247 4.7444 4.7493 5.0701 5.0821 7.6839 7.6881 8.6988 8.7077 9.1149 9.1213 10.0986 10.1078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2039 PWs) bands (ev): -42.9899 -42.9899 -21.9795 -21.9754 -21.4836 -21.4788 -21.4634 -21.4630 -2.5956 -2.5908 3.4159 3.4168 4.9531 4.9640 5.1649 5.1651 7.2888 7.2913 8.8750 8.8779 8.9005 8.9036 9.7947 9.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2040 PWs) bands (ev): -42.9894 -42.9894 -21.9843 -21.9778 -21.4889 -21.4807 -21.4682 -21.4669 -2.4250 -2.4168 3.4608 3.4640 4.7861 4.7932 5.2181 5.2368 7.1092 7.1130 8.3341 8.3538 9.0168 9.0178 9.5037 9.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2056 PWs) bands (ev): -42.9893 -42.9893 -21.9858 -21.9774 -21.4902 -21.4771 -21.4722 -21.4681 -2.3976 -2.3869 3.8145 3.8255 4.2683 4.2899 5.1992 5.2184 7.1325 7.1369 8.2558 8.2758 8.9144 8.9258 9.6414 9.6597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2036 PWs) bands (ev): -42.9897 -42.9897 -21.9823 -21.9753 -21.4876 -21.4780 -21.4656 -21.4634 -2.5289 -2.5202 3.6347 3.6397 4.4609 4.4692 5.1427 5.1572 7.6669 7.6704 8.2947 8.3108 8.8901 8.8974 9.8768 9.8941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2026 PWs) bands (ev): -42.9900 -42.9900 -21.9797 -21.9746 -21.4869 -21.4808 -21.4593 -21.4588 -2.6025 -2.5963 3.3987 3.4037 4.7293 4.7328 5.0708 5.0720 8.2086 8.2191 8.4753 8.4834 8.7293 8.7364 10.1628 10.1768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2036 PWs) bands (ev): -42.9897 -42.9897 -21.9823 -21.9753 -21.4876 -21.4780 -21.4656 -21.4634 -2.5289 -2.5202 3.6347 3.6397 4.4609 4.4692 5.1427 5.1572 7.6669 7.6704 8.2947 8.3108 8.8901 8.8974 9.8768 9.8941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2040 PWs) bands (ev): -42.9894 -42.9894 -21.9843 -21.9778 -21.4889 -21.4807 -21.4682 -21.4669 -2.4250 -2.4168 3.4608 3.4640 4.7861 4.7932 5.2181 5.2368 7.1092 7.1130 8.3341 8.3538 9.0168 9.0178 9.5037 9.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2052 PWs) bands (ev): -42.9892 -42.9892 -21.9847 -21.9797 -21.4902 -21.4840 -21.4677 -21.4670 -2.3739 -2.3674 3.3000 3.3013 5.0118 5.0296 5.3105 5.3112 6.9642 6.9687 8.5250 8.5389 8.8125 8.8248 9.5693 9.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2048 PWs) bands (ev): -42.9895 -42.9895 -21.9840 -21.9767 -21.4895 -21.4790 -21.4678 -21.4654 -2.4546 -2.4453 3.6194 3.6200 4.4549 4.4719 5.2077 5.2091 7.3844 7.3899 8.5509 8.5613 8.6389 8.6450 9.9878 10.0561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2036 PWs) bands (ev): -42.9897 -42.9897 -21.9823 -21.9753 -21.4876 -21.4780 -21.4656 -21.4634 -2.5289 -2.5202 3.6347 3.6397 4.4609 4.4692 5.1427 5.1572 7.6669 7.6704 8.2947 8.3108 8.8901 8.8974 9.8768 9.8941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2045 PWs) bands (ev): -42.9898 -42.9898 -21.9817 -21.9744 -21.4871 -21.4759 -21.4660 -21.4628 -2.5631 -2.5541 3.8149 3.8237 4.2303 4.2339 5.1555 5.1578 7.8966 7.9045 8.1641 8.1744 8.9165 8.9179 9.8495 9.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2056 PWs) bands (ev): -42.9893 -42.9893 -21.9858 -21.9774 -21.4902 -21.4771 -21.4722 -21.4681 -2.3976 -2.3869 3.8145 3.8255 4.2683 4.2899 5.1992 5.2184 7.1325 7.1369 8.2558 8.2758 8.9144 8.9258 9.6414 9.6597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0287 ev ! total energy = -112.07442135 Ry Harris-Foulkes estimate = -112.07442134 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -49.31352505 Ry hartree contribution = 28.08645744 Ry xc contribution = -21.89204315 Ry ewald contribution = -68.95531059 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ScP.save init_run : 4.09s CPU 15.67s WALL ( 1 calls) electrons : 40.50s CPU 42.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.97s CPU 2.13s WALL ( 1 calls) potinit : 0.24s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 33.85s CPU 34.46s WALL ( 13 calls) sum_band : 5.19s CPU 5.52s WALL ( 13 calls) v_of_rho : 0.21s CPU 1.11s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.18s CPU 0.74s WALL ( 14 calls) newd : 1.03s CPU 1.33s WALL ( 14 calls) mix_rho : 0.21s CPU 1.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 1188 calls) cegterg : 32.68s CPU 32.79s WALL ( 572 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.32s WALL ( 572 calls) addusdens : 0.43s CPU 0.45s WALL ( 13 calls) Called by *egterg: h_psi : 18.83s CPU 20.12s WALL ( 2586 calls) s_psi : 0.84s CPU 1.07s WALL ( 2586 calls) g_psi : 0.02s CPU 0.04s WALL ( 1970 calls) cdiaghg : 7.19s CPU 6.86s WALL ( 2542 calls) cegterg:over : 2.81s CPU 2.37s WALL ( 1970 calls) cegterg:upda : 0.05s CPU 0.29s WALL ( 1970 calls) cegterg:last : 0.02s CPU 0.11s WALL ( 573 calls) Called by h_psi: h_psi:vloc : 16.44s CPU 17.37s WALL ( 2586 calls) h_psi:vnl : 2.37s CPU 2.70s WALL ( 2586 calls) add_vuspsi : 0.27s CPU 0.73s WALL ( 2586 calls) General routines calbec : 2.69s CPU 2.31s WALL ( 3158 calls) fft : 0.37s CPU 1.14s WALL ( 418 calls) ffts : 0.05s CPU 0.12s WALL ( 108 calls) fftw : 18.76s CPU 19.52s WALL ( 178284 calls) interpolate : 0.17s CPU 0.24s WALL ( 108 calls) Parallel routines fft_scatter : 13.64s CPU 14.32s WALL ( 178810 calls) PWSCF : 0m51.22s CPU 1m24.73s WALL This run was terminated on: 17: 8:32 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=