Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:27 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 9 1594 1594 235 Max 36 36 10 1603 1603 244 Sum 1261 1261 349 57477 57477 8617 bravais-lattice index = 14 lattice parameter (alat) = 7.5136 a.u. unit-cell volume = 594.2455 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.513551 celldm(2)= 1.000000 celldm(3)= 1.617706 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.617706 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618159 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8088531 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8088531 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8088531 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8088531 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8088531 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8088531 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1545398), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3090796), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1545398), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3090796), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1545398), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3090796), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1545398), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3090796), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1545398), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3090796), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1545398), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3090796), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1545398), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3090796), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1545398), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3090796), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 57477 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 428, 50) NL pseudopotentials 0.44 Mb ( 214, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1594) G-vector shells 0.01 Mb ( 801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 428, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 41.99889, renormalised to 42.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.1 secs total energy = -451.09876429 Ry Harris-Foulkes estimate = -451.59556180 Ry estimated scf accuracy < 0.66521866 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.4 secs total energy = -449.82372908 Ry Harris-Foulkes estimate = -452.68788536 Ry estimated scf accuracy < 14.45859386 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 3.9 total cpu time spent up to now is 20.1 secs total energy = -451.45392158 Ry Harris-Foulkes estimate = -451.47915886 Ry estimated scf accuracy < 0.13363185 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 23.5 secs total energy = -451.45650281 Ry Harris-Foulkes estimate = -451.46147583 Ry estimated scf accuracy < 0.02918134 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-05, avg # of iterations = 4.0 total cpu time spent up to now is 28.0 secs total energy = -451.46061205 Ry Harris-Foulkes estimate = -451.46076594 Ry estimated scf accuracy < 0.00062671 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 6.2 total cpu time spent up to now is 33.9 secs total energy = -451.46086219 Ry Harris-Foulkes estimate = -451.46092501 Ry estimated scf accuracy < 0.00029437 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 1.2 total cpu time spent up to now is 36.9 secs total energy = -451.46086969 Ry Harris-Foulkes estimate = -451.46088286 Ry estimated scf accuracy < 0.00005733 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 4.0 total cpu time spent up to now is 41.4 secs total energy = -451.46088165 Ry Harris-Foulkes estimate = -451.46088181 Ry estimated scf accuracy < 0.00000092 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.8 total cpu time spent up to now is 46.1 secs total energy = -451.46088211 Ry Harris-Foulkes estimate = -451.46088214 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 50.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7223 PWs) bands (ev): -71.5930 -71.5930 -71.5844 -71.5844 -41.3682 -41.3682 -41.3666 -41.3666 -40.1837 -40.1837 -40.1808 -40.1808 -40.1465 -40.1465 -40.1459 -40.1459 -6.7577 -6.7577 -6.1425 -6.1425 1.8390 1.8390 3.2466 3.2466 3.2750 3.2750 3.2800 3.2800 3.3078 3.3078 3.4406 3.4406 6.2522 6.2522 6.2583 6.2583 6.5992 6.5992 6.6552 6.6552 6.7524 6.7524 8.1066 8.1066 8.1448 8.1448 8.5347 8.5347 8.9006 8.9006 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1545 ( 7217 PWs) bands (ev): -71.5904 -71.5904 -71.5870 -71.5870 -41.3680 -41.3680 -41.3668 -41.3668 -40.1833 -40.1833 -40.1811 -40.1811 -40.1464 -40.1464 -40.1459 -40.1459 -6.6746 -6.6746 -6.2405 -6.2405 2.0245 2.0245 3.1302 3.1302 3.2504 3.2504 3.2698 3.2698 3.2732 3.2732 3.2972 3.2972 6.3274 6.3274 6.3362 6.3362 6.5820 6.5820 6.6185 6.6185 6.9878 6.9878 8.1213 8.1213 8.2094 8.2094 8.2397 8.2397 8.8282 8.8292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3091 ( 7210 PWs) bands (ev): -71.5886 -71.5886 -71.5886 -71.5886 -41.3674 -41.3674 -41.3674 -41.3674 -40.1822 -40.1822 -40.1822 -40.1822 -40.1462 -40.1462 -40.1462 -40.1462 -6.4649 -6.4649 -6.4649 -6.4649 2.5227 2.5227 2.5227 2.5227 3.2525 3.2525 3.2525 3.2525 3.2788 3.2788 3.2788 3.2788 6.4811 6.4811 6.4811 6.4811 6.4996 6.4996 6.4996 6.4996 7.5654 7.5654 7.5654 7.5654 8.4942 8.4942 8.4942 8.4942 8.5102 8.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7203 PWs) bands (ev): -71.5894 -71.5894 -71.5855 -71.5855 -41.3685 -41.3682 -41.3668 -41.3668 -40.1839 -40.1835 -40.1809 -40.1809 -40.1469 -40.1469 -40.1462 -40.1462 -6.6646 -6.6646 -6.0980 -6.0950 1.9786 1.9849 2.9716 2.9727 3.0893 3.0945 3.2740 3.2747 3.3412 3.3466 3.4693 3.4769 6.1448 6.1482 6.2347 6.2522 6.4839 6.5434 6.6576 6.6769 6.7772 6.8291 7.7015 7.7122 7.9178 7.9256 8.3813 8.3872 8.4606 8.4765 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 0.9955 0.8286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1545 ( 7185 PWs) bands (ev): -71.5874 -71.5874 -71.5856 -71.5856 -41.3682 -41.3680 -41.3670 -41.3670 -40.1834 -40.1831 -40.1813 -40.1812 -40.1467 -40.1467 -40.1463 -40.1463 -6.5870 -6.5866 -6.1869 -6.1844 2.0969 2.1015 2.8342 2.8362 3.1204 3.1225 3.2779 3.2786 3.3266 3.3302 3.3619 3.3655 6.2459 6.2486 6.3134 6.3291 6.5658 6.5955 6.6188 6.6292 6.9438 6.9700 7.7822 7.7972 8.0253 8.0339 8.0975 8.1026 8.4318 8.4376 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 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3091 ( 7170 PWs) bands (ev): -71.5856 -71.5856 -71.5856 -71.5856 -41.3676 -41.3676 -41.3675 -41.3675 -40.1823 -40.1823 -40.1822 -40.1822 -40.1465 -40.1465 -40.1465 -40.1465 -6.3925 -6.3925 -6.3912 -6.3912 2.4372 2.4372 2.4390 2.4390 3.2196 3.2196 3.2202 3.2202 3.3012 3.3012 3.3033 3.3033 6.4463 6.4463 6.4488 6.4488 6.4903 6.4903 6.5013 6.5013 7.5660 7.5660 7.5737 7.5737 8.0372 8.0372 8.0576 8.0576 8.3244 8.3244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7180 PWs) bands (ev): -71.5880 -71.5880 -71.5835 -71.5835 -41.3688 -41.3684 -41.3675 -41.3674 -40.1837 -40.1832 -40.1815 -40.1814 -40.1476 -40.1476 -40.1472 -40.1472 -6.4330 -6.4324 -6.0044 -5.9997 2.2755 2.2872 2.5013 2.5055 2.6400 2.6494 3.3322 3.3323 3.4129 3.4186 3.5078 3.5180 5.9474 5.9645 6.2856 6.3047 6.3451 6.3608 6.7118 6.7291 6.8774 6.8847 7.1052 7.1477 7.4637 7.4794 7.6408 7.6671 8.1824 8.2229 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 0.9999 0.1221 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1545 ( 7153 PWs) bands (ev): -71.5850 -71.5850 -71.5830 -71.5830 -41.3686 -41.3682 -41.3675 -41.3675 -40.1834 -40.1830 -40.1817 -40.1817 -40.1475 -40.1475 -40.1471 -40.1471 -6.3711 -6.3710 -6.0683 -6.0645 2.1117 2.1170 2.3552 2.3573 2.9417 2.9466 3.3408 3.3419 3.3983 3.4027 3.4631 3.4685 6.0890 6.1050 6.3548 6.3776 6.5016 6.5304 6.6521 6.6665 6.8356 6.8551 7.2357 7.2726 7.5451 7.5716 7.6072 7.6270 8.1142 8.1422 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 0.7504 0.4169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3091 ( 7160 PWs) bands (ev): -71.5846 -71.5846 -71.5846 -71.5846 -41.3681 -41.3681 -41.3679 -41.3679 -40.1826 -40.1826 -40.1824 -40.1824 -40.1473 -40.1473 -40.1473 -40.1473 -6.2211 -6.2211 -6.2193 -6.2193 2.1246 2.1246 2.1269 2.1269 3.2776 3.2776 3.2793 3.2793 3.3684 3.3684 3.3716 3.3716 6.3684 6.3684 6.3843 6.3843 6.5074 6.5074 6.5288 6.5288 7.2366 7.2366 7.2489 7.2489 7.6306 7.6306 7.6395 7.6395 7.9137 7.9138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7192 PWs) bands (ev): -71.5887 -71.5887 -71.5842 -71.5842 -41.3689 -41.3686 -41.3681 -41.3680 -40.1835 -40.1831 -40.1822 -40.1821 -40.1483 -40.1482 -40.1480 -40.1480 -6.2023 -6.2011 -5.9574 -5.9544 1.9819 1.9835 2.2996 2.3006 2.8338 2.8429 3.4001 3.4002 3.4401 3.4417 3.4668 3.4761 5.9498 5.9724 6.2220 6.2241 6.4643 6.4877 6.6686 6.6742 6.7670 6.7737 6.7874 6.8089 7.0814 7.0911 7.1099 7.1249 7.9196 7.9468 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 0.9978 0.9965 0.9905 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1545 ( 7183 PWs) bands (ev): -71.5866 -71.5866 -71.5848 -71.5848 -41.3687 -41.3685 -41.3681 -41.3681 -40.1833 -40.1830 -40.1823 -40.1822 -40.1482 -40.1482 -40.1480 -40.1480 -6.1636 -6.1630 -5.9904 -5.9880 1.8563 1.8577 2.0753 2.0768 3.0877 3.0926 3.4043 3.4049 3.4358 3.4377 3.5030 3.5073 6.1054 6.1301 6.4030 6.4101 6.5007 6.5215 6.6178 6.6452 6.7041 6.7188 6.8033 6.8304 7.1434 7.1714 7.2461 7.2575 7.8266 7.8430 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 0.9999 0.9699 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3091 ( 7176 PWs) bands (ev): -71.5852 -71.5852 -71.5852 -71.5852 -41.3684 -41.3684 -41.3683 -41.3683 -40.1827 -40.1827 -40.1826 -40.1826 -40.1481 -40.1481 -40.1481 -40.1481 -6.0742 -6.0742 -6.0733 -6.0733 1.8323 1.8323 1.8333 1.8333 3.3894 3.3894 3.3904 3.3904 3.4256 3.4256 3.4271 3.4271 6.3868 6.3868 6.4100 6.4100 6.5901 6.5901 6.6076 6.6076 6.7426 6.7426 6.7632 6.7632 7.5097 7.5097 7.5188 7.5188 7.5610 7.5610 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 0.9996 0.9996 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7165 PWs) bands (ev): -71.5857 -71.5857 -71.5841 -71.5841 -41.3687 -41.3683 -41.3672 -41.3672 -40.1838 -40.1833 -40.1813 -40.1812 -40.1474 -40.1474 -40.1468 -40.1468 -6.5016 -6.5012 -6.0285 -6.0240 2.2366 2.2481 2.6174 2.6190 2.7859 2.7863 3.2985 3.3035 3.3152 3.3210 3.5236 3.5309 6.0346 6.0405 6.1781 6.2345 6.4247 6.4454 6.6901 6.7089 6.8595 6.8945 7.2805 7.3017 7.4515 7.4693 7.9052 7.9227 8.2999 8.3375 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 0.3417 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1545 ( 7185 PWs) bands (ev): -71.5869 -71.5869 -71.5857 -71.5857 -41.3685 -41.3682 -41.3674 -41.3674 -40.1835 -40.1831 -40.1816 -40.1816 -40.1473 -40.1473 -40.1469 -40.1469 -6.4346 -6.4344 -6.1003 -6.0967 2.1677 2.1741 2.4890 2.4902 2.9873 2.9896 3.2469 3.2488 3.3138 3.3187 3.4958 3.4975 6.1545 6.1572 6.2789 6.3210 6.5370 6.5668 6.6225 6.6411 6.8751 6.9045 7.3667 7.3933 7.5363 7.5600 7.8170 7.8262 8.1973 8.2205 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 0.1412 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3091 ( 7186 PWs) bands (ev): -71.5864 -71.5864 -71.5864 -71.5864 -41.3680 -41.3680 -41.3678 -41.3678 -40.1826 -40.1826 -40.1823 -40.1823 -40.1472 -40.1472 -40.1471 -40.1471 -6.2702 -6.2702 -6.2681 -6.2681 2.2466 2.2466 2.2514 2.2514 3.1757 3.1757 3.1950 3.1950 3.3715 3.3715 3.3900 3.3900 6.3914 6.3914 6.4193 6.4193 6.4619 6.4619 6.4985 6.4985 7.4254 7.4254 7.4422 7.4422 7.5841 7.5841 7.6185 7.6186 7.9930 7.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 7172 PWs) bands (ev): -71.5860 -71.5860 -71.5841 -71.5841 -41.3689 -41.3685 -41.3679 -41.3678 -40.1836 -40.1831 -40.1820 -40.1818 -40.1482 -40.1482 -40.1476 -40.1476 -6.2633 -6.2620 -5.9619 -5.9574 2.2213 2.2229 2.4724 2.4770 2.6841 2.6907 3.2158 3.2226 3.3036 3.3147 3.5084 3.5174 5.9411 5.9604 6.1671 6.2184 6.4409 6.4495 6.7066 6.7130 6.7616 6.7687 6.7941 6.8194 7.0603 7.1245 7.4095 7.4289 7.9129 7.9286 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 0.9986 0.9976 0.9845 0.9082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1545 ( 7173 PWs) bands (ev): -71.5857 -71.5857 -71.5845 -71.5845 -41.3688 -41.3684 -41.3680 -41.3679 -40.1834 -40.1829 -40.1822 -40.1821 -40.1481 -40.1481 -40.1477 -40.1477 -6.2172 -6.2167 -6.0041 -6.0005 2.0648 2.0677 2.1998 2.2023 3.0000 3.0042 3.1878 3.1923 3.3255 3.3330 3.5752 3.5787 6.0814 6.0988 6.3487 6.4081 6.4937 6.5085 6.6360 6.6460 6.6871 6.6939 6.9025 6.9325 7.1214 7.1712 7.4309 7.4459 7.8284 7.8472 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 0.0215 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3091 ( 7174 PWs) bands (ev): -71.5852 -71.5852 -71.5852 -71.5852 -41.3684 -41.3684 -41.3682 -41.3682 -40.1827 -40.1827 -40.1825 -40.1825 -40.1481 -40.1481 -40.1477 -40.1477 -6.1095 -6.1095 -6.1068 -6.1068 1.9971 1.9971 2.0043 2.0043 3.1243 3.1243 3.1401 3.1401 3.5101 3.5101 3.5262 3.5262 6.3402 6.3402 6.3799 6.3799 6.5370 6.5370 6.5733 6.5733 6.8860 6.8860 6.9205 6.9205 7.3626 7.3626 7.3807 7.3807 7.7259 7.7259 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 0.0689 0.0689 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7186 PWs) bands (ev): -71.5876 -71.5876 -71.5843 -71.5843 -41.3689 -41.3686 -41.3682 -41.3682 -40.1833 -40.1830 -40.1823 -40.1823 -40.1485 -40.1485 -40.1481 -40.1480 -6.1229 -6.1219 -5.9593 -5.9576 2.0623 2.0639 2.3501 2.3509 2.9808 2.9817 3.1943 3.2058 3.2697 3.2785 3.4067 3.4120 6.0372 6.0699 6.1405 6.1838 6.2795 6.3004 6.4805 6.4824 6.6884 6.6977 6.8122 6.8283 7.1264 7.1585 7.2189 7.2415 7.5887 7.6121 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 0.9437 0.8370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1545 ( 7181 PWs) bands (ev): -71.5866 -71.5866 -71.5845 -71.5845 -41.3688 -41.3686 -41.3683 -41.3682 -40.1832 -40.1829 -40.1824 -40.1824 -40.1485 -40.1485 -40.1481 -40.1481 -6.0953 -6.0947 -5.9794 -5.9781 1.9346 1.9351 2.1283 2.1293 3.0122 3.0125 3.2002 3.2004 3.3803 3.3879 3.5605 3.5620 6.2003 6.2375 6.2580 6.2612 6.4198 6.4294 6.4792 6.4826 6.7037 6.7115 6.7982 6.8062 7.0761 7.0878 7.3441 7.3741 7.5029 7.5227 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 0.9791 0.9630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3091 ( 7194 PWs) bands (ev): -71.5865 -71.5865 -71.5865 -71.5865 -41.3686 -41.3686 -41.3683 -41.3683 -40.1828 -40.1828 -40.1827 -40.1827 -40.1485 -40.1485 -40.1481 -40.1481 -6.0348 -6.0348 -6.0319 -6.0319 1.8871 1.8871 1.8956 1.8956 3.0941 3.0941 3.1071 3.1071 3.5772 3.5772 3.5920 3.5920 6.2924 6.2924 6.3567 6.3567 6.5716 6.5716 6.6039 6.6039 6.7280 6.7280 6.7483 6.7483 7.2207 7.2207 7.2527 7.2527 7.6038 7.6038 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 0.9999 0.9999 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7167 PWs) bands (ev): -71.5851 -71.5851 -71.5841 -71.5841 -41.3690 -41.3685 -41.3683 -41.3682 -40.1833 -40.1828 -40.1825 -40.1823 -40.1487 -40.1487 -40.1480 -40.1480 -6.0849 -6.0825 -5.9663 -5.9627 2.3415 2.3456 2.5199 2.5227 2.8488 2.8545 2.9669 2.9737 3.0800 3.1000 3.3592 3.3705 5.9857 5.9988 6.1174 6.1600 6.1885 6.2517 6.3741 6.3820 6.7935 6.8109 6.8327 6.8583 7.2222 7.2485 7.2602 7.2833 7.5019 7.5370 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 0.9851 0.9484 0.7883 0.3617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1545 ( 7175 PWs) bands (ev): -71.5859 -71.5859 -71.5845 -71.5845 -41.3689 -41.3685 -41.3683 -41.3683 -40.1832 -40.1828 -40.1826 -40.1825 -40.1487 -40.1487 -40.1480 -40.1480 -6.0633 -6.0617 -5.9793 -5.9766 2.2099 2.2133 2.2326 2.2347 2.7576 2.7603 2.9271 2.9285 3.3971 3.4054 3.5594 3.5651 6.0589 6.0738 6.2921 6.3024 6.3376 6.3612 6.3952 6.4045 6.7987 6.8030 6.8468 6.8498 7.1620 7.1927 7.2072 7.2237 7.5265 7.5587 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 0.9784 0.9705 0.5687 0.5131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3091 ( 7190 PWs) bands (ev): -71.5862 -71.5862 -71.5862 -71.5862 -41.3687 -41.3687 -41.3683 -41.3683 -40.1829 -40.1829 -40.1827 -40.1827 -40.1487 -40.1487 -40.1481 -40.1481 -6.0184 -6.0184 -6.0142 -6.0142 2.0571 2.0571 2.0750 2.0750 2.8074 2.8074 2.8251 2.8251 3.6292 3.6292 3.6438 3.6438 6.1586 6.1586 6.2269 6.2269 6.6065 6.6065 6.6443 6.6443 6.7907 6.7907 6.8362 6.8362 7.0856 7.0856 7.1127 7.1127 7.6169 7.6169 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 0.9878 0.9878 0.7412 0.7412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8505 ev ! total energy = -451.46088213 Ry Harris-Foulkes estimate = -451.46088213 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.98422676 Ry hartree contribution = 162.62007745 Ry xc contribution = -55.22204952 Ry ewald contribution = -252.87417573 Ry smearing contrib. (-TS) = -0.00050756 Ry convergence has been achieved in 10 iterations Writing output data file MnS.save init_run : 3.22s CPU 1.71s WALL ( 1 calls) electrons : 90.56s CPU 47.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 1.31s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 77.66s CPU 40.49s WALL ( 10 calls) sum_band : 10.48s CPU 5.55s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.15s CPU 0.07s WALL ( 11 calls) newd : 2.48s CPU 1.34s WALL ( 11 calls) mix_rho : 0.05s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.17s WALL ( 504 calls) cegterg : 73.72s CPU 38.47s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.77s CPU 0.89s WALL ( 240 calls) addusdens : 0.48s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 45.80s CPU 24.13s WALL ( 1108 calls) s_psi : 2.43s CPU 1.26s WALL ( 1108 calls) g_psi : 0.11s CPU 0.05s WALL ( 844 calls) cdiaghg : 18.94s CPU 9.75s WALL ( 1084 calls) cegterg:over : 2.95s CPU 1.49s WALL ( 844 calls) cegterg:upda : 2.53s CPU 1.33s WALL ( 844 calls) cegterg:last : 0.76s CPU 0.39s WALL ( 240 calls) cdiaghg:chol : 1.08s CPU 0.54s WALL ( 1084 calls) cdiaghg:inve : 0.58s CPU 0.32s WALL ( 1084 calls) cdiaghg:para : 1.06s CPU 0.52s WALL ( 2168 calls) Called by h_psi: h_psi:vloc : 38.54s CPU 20.37s WALL ( 1108 calls) h_psi:vnl : 7.14s CPU 3.69s WALL ( 1108 calls) add_vuspsi : 4.14s CPU 2.13s WALL ( 1108 calls) General routines calbec : 3.98s CPU 2.06s WALL ( 1348 calls) fft : 0.20s CPU 0.09s WALL ( 205 calls) fftw : 42.96s CPU 22.70s WALL ( 156768 calls) Parallel routines fft_scatter : 21.08s CPU 11.15s WALL ( 156973 calls) PWSCF : 1m36.70s CPU 0m52.79s WALL This run was terminated on: 4:13:20 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=