Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:41: 9 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 79 22 6 3230 477 76 Max 80 23 7 3236 496 81 Sum 3805 1069 313 155101 23409 3767 bravais-lattice index = 14 lattice parameter (alat) = 8.2954 a.u. unit-cell volume = 403.6376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 8.295366 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 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: 155101 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 23409 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 28) NL pseudopotentials 0.07 Mb ( 64, 68) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3231) G-vector shells 0.01 Mb ( 807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 128, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 19.99892, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 70.3 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 78.8 secs total energy = -229.50717005 Ry Harris-Foulkes estimate = -230.02629796 Ry estimated scf accuracy < 1.10823944 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 3.0 total cpu time spent up to now is 83.5 secs total energy = -229.70495102 Ry Harris-Foulkes estimate = -230.41595250 Ry estimated scf accuracy < 3.84245681 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 2.9 total cpu time spent up to now is 87.7 secs total energy = -229.93666704 Ry Harris-Foulkes estimate = -229.95973152 Ry estimated scf accuracy < 0.13523959 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.76E-04, avg # of iterations = 2.5 total cpu time spent up to now is 91.7 secs total energy = -229.95507654 Ry Harris-Foulkes estimate = -229.95547645 Ry estimated scf accuracy < 0.01030684 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-05, avg # of iterations = 3.5 total cpu time spent up to now is 96.1 secs total energy = -229.95412588 Ry Harris-Foulkes estimate = -229.95680654 Ry estimated scf accuracy < 0.01098888 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-05, avg # of iterations = 2.0 total cpu time spent up to now is 99.8 secs total energy = -229.95550499 Ry Harris-Foulkes estimate = -229.95635685 Ry estimated scf accuracy < 0.00399602 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.3 total cpu time spent up to now is 103.2 secs total energy = -229.95605477 Ry Harris-Foulkes estimate = -229.95607361 Ry estimated scf accuracy < 0.00034858 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 2.7 total cpu time spent up to now is 107.2 secs total energy = -229.95611014 Ry Harris-Foulkes estimate = -229.95609271 Ry estimated scf accuracy < 0.00000576 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 3.6 total cpu time spent up to now is 112.0 secs total energy = -229.95612347 Ry Harris-Foulkes estimate = -229.95611363 Ry estimated scf accuracy < 0.00000245 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 115.7 secs total energy = -229.95613202 Ry Harris-Foulkes estimate = -229.95612397 Ry estimated scf accuracy < 0.00000090 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 119.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -73.3581 -73.3581 -42.9869 -42.9869 -41.7263 -41.7263 -41.7263 -41.7263 -4.3380 -4.3380 3.4611 3.4611 3.7235 3.7235 3.7235 3.7235 5.0742 5.0742 5.0742 5.0742 8.2235 8.2235 8.7407 8.7407 8.7407 8.7407 9.0262 9.0262 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2899 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7263 -41.7263 -4.1871 -4.1871 3.2870 3.2870 3.6405 3.6405 3.7507 3.7625 5.0525 5.0553 5.0553 5.0727 7.1919 7.1919 8.1047 8.1047 8.3951 8.4101 9.7243 9.7244 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7270 -41.7270 -41.7265 -41.7265 -3.7993 -3.7993 2.5927 2.5927 3.6661 3.6661 3.8096 3.8264 5.0485 5.0485 5.0599 5.0895 5.9206 5.9206 7.5615 7.5615 7.8154 7.8338 9.7174 9.7174 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.4155 -3.4155 1.9040 1.9040 3.6957 3.6957 3.8452 3.8531 5.0863 5.0863 5.1313 5.1464 5.2971 5.2971 7.1778 7.1778 7.4142 7.4233 9.6088 9.6088 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 0.9999 0.9999 0.9962 0.9887 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2899 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7263 -4.1871 -4.1871 3.2870 3.2870 3.6405 3.6405 3.7507 3.7625 5.0525 5.0553 5.0553 5.0727 7.1919 7.1919 8.1047 8.1047 8.3951 8.4101 9.7243 9.7244 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2918 PWs) bands (ev): -73.3581 -73.3581 -42.9870 -42.9870 -41.7265 -41.7265 -41.7264 -41.7264 -4.1365 -4.1365 3.2482 3.2482 3.6286 3.6286 3.7601 3.7601 4.9968 4.9968 5.1009 5.1009 7.4014 7.4014 7.6838 7.6838 7.8603 7.8603 10.2616 10.2616 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2922 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7270 -41.7269 -41.7265 -41.7265 -3.8252 -3.8242 2.7709 2.7898 3.6188 3.6478 3.7934 3.8088 4.9490 4.9598 5.1186 5.1253 6.2603 6.2847 7.1363 7.1666 7.3837 7.3911 10.3287 10.3659 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 0.9985 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2927 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9874 -41.7274 -41.7272 -41.7267 -41.7266 -3.4251 -3.4219 2.1518 2.1808 3.5667 3.6027 3.8176 3.8288 5.0008 5.0355 5.1449 5.1473 5.3857 5.4101 6.7726 6.8024 6.9301 6.9494 10.2729 10.2851 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 0.9898 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2940 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2800 -3.2755 1.9372 1.9747 3.4852 3.5286 3.8343 3.8379 5.0109 5.0726 5.1042 5.1274 5.2442 5.2912 6.4870 6.4902 7.0313 7.0410 10.2894 10.3171 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 0.9999 0.9995 0.9972 0.0617 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2931 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9873 -41.7273 -41.7271 -41.7266 -41.7266 -3.5551 -3.5522 2.3682 2.4099 3.4932 3.5505 3.8203 3.8314 4.9948 5.0148 5.1284 5.1361 5.6183 5.6514 6.5035 6.5231 7.5542 7.5693 10.4996 10.5380 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 0.9969 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9871 -41.7268 -41.7267 -41.7265 -41.7265 -3.9556 -3.9546 2.9522 2.9850 3.5768 3.6250 3.7780 3.7893 4.9913 5.0102 5.0874 5.1019 6.5872 6.6435 6.9521 7.0188 8.1467 8.1601 10.4464 10.4791 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 0.9999 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2926 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9873 -41.7270 -41.7270 -41.7265 -41.7265 -3.7993 -3.7993 2.5927 2.5927 3.6661 3.6661 3.8096 3.8264 5.0485 5.0485 5.0599 5.0895 5.9206 5.9206 7.5615 7.5615 7.8154 7.8338 9.7174 9.7174 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2922 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7270 -41.7269 -41.7265 -41.7265 -3.8252 -3.8242 2.7709 2.7898 3.6188 3.6478 3.7934 3.8088 4.9490 4.9598 5.1186 5.1253 6.2603 6.2847 7.1363 7.1666 7.3837 7.3911 10.3286 10.3657 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 0.9985 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2914 PWs) bands (ev): -73.3580 -73.3580 -42.9874 -42.9874 -41.7271 -41.7271 -41.7267 -41.7267 -3.6143 -3.6143 2.5469 2.5469 3.6904 3.6904 3.8846 3.8846 4.8444 4.8444 5.1605 5.1605 6.3398 6.3398 6.5277 6.5277 6.6600 6.6600 9.5750 9.5750 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 0.9688 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9875 -41.7275 -41.7272 -41.7268 -41.7268 -3.2873 -3.2839 2.1955 2.2231 3.6001 3.6249 3.9017 3.9067 4.8682 4.8923 5.1713 5.1805 5.4877 5.5010 6.1641 6.2064 6.2662 6.2890 9.7660 9.7880 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 0.9335 0.8767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.0990 -3.0917 2.1663 2.2566 3.0882 3.1719 3.8975 3.9070 4.8455 4.9039 5.0944 5.1360 5.2927 5.2929 5.8415 5.8656 6.3914 6.4087 9.9738 9.9851 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 0.9997 0.9947 0.0019 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7276 -41.7271 -41.7269 -41.7268 -3.2362 -3.2295 2.3348 2.4865 2.9279 3.0867 3.8675 3.8818 4.9498 4.9933 5.0364 5.0604 5.5251 5.5694 5.7197 5.7219 6.9334 6.9527 10.3834 10.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2931 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9873 -41.7273 -41.7271 -41.7266 -41.7266 -3.5551 -3.5522 2.3682 2.4099 3.4932 3.5505 3.8203 3.8314 4.9948 5.0148 5.1284 5.1361 5.6183 5.6514 6.5035 6.5231 7.5542 7.5693 10.4996 10.5379 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 0.9969 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9875 -41.7274 -41.7274 -41.7266 -41.7266 -3.4155 -3.4155 1.9040 1.9040 3.6957 3.6957 3.8452 3.8531 5.0863 5.0863 5.1313 5.1464 5.2971 5.2971 7.1778 7.1778 7.4142 7.4233 9.6088 9.6088 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 0.9999 0.9999 0.9962 0.9887 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2927 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9874 -41.7274 -41.7272 -41.7267 -41.7266 -3.4251 -3.4219 2.1518 2.1808 3.5667 3.6027 3.8176 3.8288 5.0008 5.0355 5.1449 5.1473 5.3857 5.4101 6.7726 6.8024 6.9301 6.9494 10.2729 10.2851 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 0.9898 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9875 -41.7275 -41.7272 -41.7268 -41.7268 -3.2873 -3.2839 2.1955 2.2231 3.6001 3.6249 3.9017 3.9067 4.8682 4.8923 5.1713 5.1805 5.4877 5.5010 6.1641 6.2064 6.2662 6.2890 9.7660 9.7880 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 0.9335 0.8767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2946 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9877 -41.7275 -41.7275 -41.7269 -41.7269 -3.0879 -3.0879 1.9232 1.9232 3.8182 3.8182 4.0659 4.0659 4.8232 4.8232 5.2085 5.2085 5.4091 5.4091 5.7753 5.7753 5.8914 5.8914 9.2930 9.2930 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 0.4766 0.4766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7274 -41.7270 -41.7269 -3.0016 -2.9962 1.9403 1.9739 3.5805 3.5923 3.9925 4.0014 4.8096 4.8455 5.1431 5.1610 5.1968 5.2202 5.6993 5.7345 5.9015 5.9196 9.5671 9.5849 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 0.9911 0.9675 0.6828 0.2771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.0990 -3.0917 2.1663 2.2566 3.0882 3.1719 3.8975 3.9070 4.8455 4.9039 5.0944 5.1360 5.2927 5.2929 5.8415 5.8656 6.3914 6.4087 9.9738 9.9850 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 0.9997 0.9947 0.0019 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2940 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2800 -3.2755 1.9372 1.9747 3.4852 3.5286 3.8343 3.8379 5.0109 5.0726 5.1042 5.1274 5.2442 5.2912 6.4870 6.4902 7.0313 7.0410 10.2894 10.3172 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 0.9999 0.9995 0.9972 0.0617 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2922 PWs) bands (ev): -73.3581 -73.3581 -42.9873 -42.9872 -41.7270 -41.7269 -41.7265 -41.7265 -3.8252 -3.8242 2.7709 2.7898 3.6188 3.6478 3.7934 3.8088 4.9490 4.9598 5.1186 5.1253 6.2603 6.2847 7.1363 7.1666 7.3837 7.3911 10.3286 10.3657 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 0.9985 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2924 PWs) bands (ev): -73.3581 -73.3581 -42.9872 -42.9871 -41.7268 -41.7267 -41.7265 -41.7265 -3.9556 -3.9546 2.9522 2.9850 3.5768 3.6250 3.7780 3.7893 4.9913 5.0102 5.0874 5.1019 6.5872 6.6435 6.9521 7.0188 8.1467 8.1601 10.4464 10.4791 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 0.9999 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2939 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9873 -41.7273 -41.7271 -41.7267 -41.7267 -3.4997 -3.4964 2.4400 2.4859 3.4671 3.5259 3.8311 3.8532 4.9269 4.9492 5.1428 5.1556 5.7644 5.8206 6.1274 6.1909 7.0000 7.0773 10.7662 10.8318 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 0.9913 0.9779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2941 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7272 -41.7269 -41.7268 -3.1935 -3.1870 2.1949 2.2760 3.1672 3.2493 3.8558 3.8791 4.9329 4.9948 5.0518 5.1088 5.3202 5.3617 5.9216 5.9495 6.5611 6.6235 11.0221 11.0478 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 0.9993 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2927 PWs) bands (ev): -73.3580 -73.3580 -42.9876 -42.9874 -41.7274 -41.7272 -41.7267 -41.7266 -3.4251 -3.4219 2.1518 2.1808 3.5667 3.6027 3.8176 3.8288 5.0008 5.0355 5.1449 5.1473 5.3857 5.4101 6.7726 6.8024 6.9301 6.9494 10.2729 10.2851 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 0.9898 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2931 PWs) bands (ev): -73.3581 -73.3581 -42.9875 -42.9873 -41.7273 -41.7271 -41.7266 -41.7266 -3.5551 -3.5522 2.3682 2.4099 3.4932 3.5505 3.8203 3.8314 4.9948 5.0148 5.1284 5.1361 5.6183 5.6514 6.5035 6.5231 7.5542 7.5693 10.4996 10.5380 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 0.9969 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2939 PWs) bands (ev): -73.3581 -73.3581 -42.9876 -42.9873 -41.7273 -41.7271 -41.7267 -41.7267 -3.4997 -3.4964 2.4400 2.4859 3.4671 3.5259 3.8311 3.8532 4.9269 4.9492 5.1428 5.1556 5.7644 5.8206 6.1274 6.1909 7.0000 7.0773 10.7662 10.8318 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 0.9913 0.9779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2938 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9875 -41.7275 -41.7272 -41.7268 -41.7268 -3.2873 -3.2839 2.1955 2.2231 3.6001 3.6249 3.9017 3.9067 4.8682 4.8923 5.1713 5.1805 5.4877 5.5010 6.1641 6.2064 6.2662 6.2890 9.7660 9.7880 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 0.9335 0.8767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7273 -41.7270 -41.7269 -3.0665 -3.0599 2.1065 2.1588 3.3740 3.4135 3.9130 3.9436 4.8639 4.8919 5.0453 5.1114 5.2661 5.2938 5.6542 5.6859 6.1058 6.1292 10.2955 10.3273 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 0.9991 0.0130 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2939 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0246 -3.0159 2.3225 2.5080 2.7989 2.9713 3.8932 3.9131 4.7952 4.8427 5.0439 5.1064 5.2754 5.3047 5.5552 5.6180 6.1791 6.2021 10.7977 10.8263 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 0.9994 0.0066 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2941 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7272 -41.7269 -41.7268 -3.1935 -3.1870 2.1949 2.2760 3.1672 3.2493 3.8558 3.8791 4.9329 4.9948 5.0518 5.1088 5.3202 5.3617 5.9216 5.9495 6.5611 6.6235 11.0221 11.0478 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 0.9993 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2940 PWs) bands (ev): -73.3581 -73.3581 -42.9877 -42.9874 -41.7276 -41.7273 -41.7267 -41.7267 -3.2800 -3.2755 1.9372 1.9747 3.4852 3.5286 3.8343 3.8379 5.0109 5.0726 5.1042 5.1274 5.2442 5.2912 6.4870 6.4902 7.0313 7.0410 10.2894 10.3171 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 0.9999 0.9995 0.9972 0.0617 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2941 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7272 -41.7269 -41.7268 -3.1935 -3.1870 2.1949 2.2760 3.1672 3.2493 3.8558 3.8791 4.9329 4.9948 5.0518 5.1088 5.3202 5.3617 5.9216 5.9495 6.5611 6.6235 11.0221 11.0478 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 0.9993 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2934 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7273 -41.7270 -41.7269 -3.0665 -3.0599 2.1065 2.1588 3.3740 3.4135 3.9130 3.9436 4.8639 4.8919 5.0453 5.1114 5.2661 5.2938 5.6542 5.6859 6.1058 6.1292 10.2954 10.3272 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 0.9991 0.0130 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2936 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9876 -41.7277 -41.7274 -41.7270 -41.7269 -3.0016 -2.9962 1.9403 1.9739 3.5805 3.5923 3.9925 4.0014 4.8096 4.8455 5.1431 5.1610 5.1968 5.2202 5.6993 5.7345 5.9015 5.9196 9.5671 9.5849 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 0.9911 0.9675 0.6828 0.2771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2938 PWs) bands (ev): -73.3580 -73.3580 -42.9878 -42.9875 -41.7277 -41.7272 -41.7270 -41.7269 -3.0990 -3.0917 2.1663 2.2566 3.0882 3.1719 3.8975 3.9070 4.8455 4.9039 5.0944 5.1360 5.2927 5.2929 5.8415 5.8656 6.3914 6.4087 9.9738 9.9850 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 0.9997 0.9947 0.0019 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2941 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7277 -41.7272 -41.7269 -41.7268 -3.1935 -3.1870 2.1949 2.2760 3.1672 3.2493 3.8558 3.8791 4.9329 4.9948 5.0518 5.1088 5.3202 5.3617 5.9216 5.9495 6.5611 6.6235 11.0221 11.0478 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 0.9993 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2942 PWs) bands (ev): -73.3581 -73.3581 -42.9878 -42.9874 -41.7276 -41.7271 -41.7269 -41.7268 -3.2362 -3.2295 2.3348 2.4865 2.9279 3.0867 3.8675 3.8818 4.9498 4.9933 5.0364 5.0604 5.5251 5.5694 5.7197 5.7219 6.9334 6.9527 10.3834 10.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2939 PWs) bands (ev): -73.3580 -73.3580 -42.9879 -42.9875 -41.7278 -41.7272 -41.7271 -41.7269 -3.0246 -3.0159 2.3225 2.5080 2.7989 2.9713 3.8932 3.9131 4.7952 4.8427 5.0439 5.1064 5.2754 5.3047 5.5552 5.6180 6.1791 6.2021 10.7977 10.8263 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 0.9994 0.0066 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2072 ev ! total energy = -229.95614085 Ry Harris-Foulkes estimate = -229.95613210 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.71877905 Ry hartree contribution = 92.61789257 Ry xc contribution = -36.89661090 Ry ewald contribution = -107.95845929 Ry smearing contrib. (-TS) = -0.00018418 Ry convergence has been achieved in 11 iterations Writing output data file MnSb.save init_run : 4.68s CPU 25.66s WALL ( 1 calls) electrons : 45.50s CPU 49.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 3.27s WALL ( 1 calls) potinit : 0.43s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 32.54s CPU 33.14s WALL ( 11 calls) sum_band : 8.50s CPU 9.39s WALL ( 11 calls) v_of_rho : 0.48s CPU 1.61s WALL ( 12 calls) v_h : 0.02s CPU 0.05s WALL ( 12 calls) v_xc : 0.45s CPU 1.10s WALL ( 12 calls) newd : 3.60s CPU 4.22s WALL ( 12 calls) mix_rho : 0.58s CPU 1.83s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.16s WALL ( 1012 calls) cegterg : 30.52s CPU 30.72s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.57s WALL ( 484 calls) addusdens : 1.78s CPU 1.89s WALL ( 11 calls) Called by *egterg: h_psi : 19.83s CPU 21.20s WALL ( 1778 calls) s_psi : 1.48s CPU 1.67s WALL ( 1778 calls) g_psi : 0.04s CPU 0.04s WALL ( 1250 calls) cdiaghg : 4.64s CPU 5.60s WALL ( 1734 calls) cegterg:over : 1.74s CPU 1.59s WALL ( 1250 calls) cegterg:upda : 0.25s CPU 0.27s WALL ( 1250 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 16.97s CPU 17.58s WALL ( 1778 calls) h_psi:vnl : 2.84s CPU 3.57s WALL ( 1778 calls) add_vuspsi : 0.76s CPU 1.17s WALL ( 1778 calls) General routines calbec : 2.86s CPU 2.89s WALL ( 2262 calls) fft : 1.21s CPU 2.48s WALL ( 356 calls) ffts : 0.05s CPU 0.06s WALL ( 92 calls) fftw : 18.57s CPU 19.03s WALL ( 155244 calls) interpolate : 0.19s CPU 0.35s WALL ( 92 calls) Parallel routines fft_scatter : 13.31s CPU 13.87s WALL ( 155692 calls) PWSCF : 0m57.58s CPU 2m 4.40s WALL This run was terminated on: 17:43: 9 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=