Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:26 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 36 processors 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: one sub-group per k-point group (pool) 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 47 47 13 3221 3221 471 Max 48 48 14 3228 3228 478 Sum 1701 1701 481 116019 116019 17053 bravais-lattice index = 14 lattice parameter (alat) = 8.1799 a.u. unit-cell volume = 1201.9199 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 8.179868 celldm(2)= 1.000000 celldm(3)= 2.196022 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.196022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.455369 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 4 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 F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) Mn 15.00 54.93800 Mn( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1517896), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1517896), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1517896), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1517896), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1517896), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1517896), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1517896), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1517896), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1517896), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1517896), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 116019 G-vectors FFT dimensions: ( 48, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 820, 88) NL pseudopotentials 1.45 Mb ( 410, 232) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 3223) G-vector shells 0.01 Mb ( 1489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 820, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.62 Mb ( 232, 2, 88) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 73.98259, renormalised to 74.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 67.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 15.0 secs total energy = -687.31508416 Ry Harris-Foulkes estimate = -688.12537219 Ry estimated scf accuracy < 1.06973377 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.5 total cpu time spent up to now is 25.2 secs total energy = -685.42127999 Ry Harris-Foulkes estimate = -689.22986191 Ry estimated scf accuracy < 21.03936827 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 5.2 total cpu time spent up to now is 36.1 secs total energy = -687.01945275 Ry Harris-Foulkes estimate = -688.46265829 Ry estimated scf accuracy < 11.60128595 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 4.5 total cpu time spent up to now is 45.8 secs total energy = -687.85328300 Ry Harris-Foulkes estimate = -687.89451458 Ry estimated scf accuracy < 0.12906248 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.8 total cpu time spent up to now is 53.4 secs total energy = -687.86317392 Ry Harris-Foulkes estimate = -687.86975113 Ry estimated scf accuracy < 0.02212475 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 3.0 total cpu time spent up to now is 60.9 secs total energy = -687.86403234 Ry Harris-Foulkes estimate = -687.86620518 Ry estimated scf accuracy < 0.00661153 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 4.9 total cpu time spent up to now is 69.8 secs total energy = -687.86490917 Ry Harris-Foulkes estimate = -687.86500284 Ry estimated scf accuracy < 0.00041974 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 3.3 total cpu time spent up to now is 77.4 secs total energy = -687.86496642 Ry Harris-Foulkes estimate = -687.86500063 Ry estimated scf accuracy < 0.00011629 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.1 total cpu time spent up to now is 84.1 secs total energy = -687.86498315 Ry Harris-Foulkes estimate = -687.86498331 Ry estimated scf accuracy < 0.00000106 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.2 total cpu time spent up to now is 94.7 secs total energy = -687.86498439 Ry Harris-Foulkes estimate = -687.86498457 Ry estimated scf accuracy < 0.00000072 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 101.6 secs total energy = -687.86498444 Ry Harris-Foulkes estimate = -687.86498445 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 3.2 total cpu time spent up to now is 109.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14559 PWs) bands (ev): -69.9663 -69.9663 -69.9568 -69.9568 -39.7453 -39.7453 -39.7200 -39.7200 -38.5849 -38.5849 -38.5413 -38.5413 -38.4899 -38.4899 -38.4839 -38.4839 -27.3589 -27.3589 -27.3157 -27.3157 -16.4294 -16.4294 -16.1955 -16.1955 -10.1410 -10.1410 -10.0865 -10.0865 -9.0842 -9.0842 -8.9385 -8.9385 -8.9368 -8.9368 -8.9212 -8.9212 -1.3998 -1.3998 -0.7474 -0.7474 1.7345 1.7345 1.7380 1.7380 1.8464 1.8464 2.0061 2.0061 2.5238 2.5238 2.5721 2.5721 4.5877 4.5877 5.7839 5.7839 6.2559 6.2559 6.4090 6.4090 6.9160 6.9160 7.0643 7.0643 7.2187 7.2187 8.0173 8.0173 8.0595 8.0595 8.5483 8.5483 8.7129 8.7129 8.7315 8.7315 8.8044 8.8044 9.2481 9.2481 10.2159 10.2159 10.4411 10.4411 10.6534 10.6534 11.1302 11.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1518 ( 14515 PWs) bands (ev): -69.9626 -69.9626 -69.9576 -69.9576 -39.7453 -39.7453 -39.7199 -39.7199 -38.5849 -38.5849 -38.5412 -38.5412 -38.4899 -38.4899 -38.4838 -38.4838 -27.3589 -27.3589 -27.3156 -27.3156 -16.4294 -16.4294 -16.1955 -16.1955 -10.1409 -10.1409 -10.0866 -10.0866 -9.0842 -9.0842 -8.9385 -8.9385 -8.9374 -8.9374 -8.9206 -8.9206 -1.4199 -1.4199 -0.6999 -0.6999 1.7345 1.7345 1.7379 1.7379 1.7500 1.7500 2.0058 2.0058 2.5237 2.5237 2.5722 2.5722 4.8410 4.8410 5.6174 5.6174 6.2395 6.2395 6.3992 6.3992 6.9255 6.9255 7.0730 7.0730 7.2280 7.2280 8.0638 8.0638 8.0851 8.0851 8.4233 8.4233 8.7273 8.7273 8.7436 8.7436 8.8179 8.8179 9.2499 9.2499 10.2049 10.2049 10.4367 10.4367 10.8638 10.8638 11.1916 11.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2999 0.2999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 14563 PWs) bands (ev): -69.9649 -69.9649 -69.9584 -69.9584 -39.7441 -39.7441 -39.7213 -39.7213 -38.5829 -38.5829 -38.5435 -38.5435 -38.4897 -38.4897 -38.4842 -38.4842 -27.3551 -27.3551 -27.3161 -27.3161 -16.4285 -16.4285 -16.2187 -16.2187 -10.1491 -10.1491 -10.0728 -10.0728 -9.0745 -9.0745 -8.9801 -8.9801 -8.9395 -8.9395 -8.8824 -8.8824 -1.3038 -1.3038 -0.6870 -0.6870 1.7586 1.7586 1.7645 1.7645 1.8828 1.8828 2.0146 2.0146 2.4751 2.4751 2.5231 2.5231 4.7408 4.7408 5.7432 5.7432 6.0585 6.0585 6.3786 6.3786 6.5537 6.5537 7.0595 7.0595 7.1342 7.1342 8.0222 8.0222 8.0948 8.0948 8.3052 8.3052 8.6460 8.6460 8.6876 8.6876 9.0525 9.0525 9.3116 9.3116 9.5628 9.5628 10.2350 10.2350 11.1413 11.1413 11.3573 11.3573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1518 ( 14556 PWs) bands (ev): -69.9642 -69.9642 -69.9588 -69.9588 -39.7441 -39.7441 -39.7213 -39.7213 -38.5829 -38.5829 -38.5435 -38.5435 -38.4897 -38.4897 -38.4842 -38.4842 -27.3551 -27.3551 -27.3161 -27.3161 -16.4285 -16.4285 -16.2187 -16.2187 -10.1491 -10.1491 -10.0729 -10.0729 -9.0746 -9.0746 -8.9799 -8.9799 -8.9397 -8.9397 -8.8823 -8.8823 -1.3184 -1.3184 -0.6525 -0.6525 1.7570 1.7570 1.7643 1.7643 1.8105 1.8105 2.0148 2.0148 2.4778 2.4778 2.5293 2.5293 4.9136 4.9136 5.5835 5.5835 6.0783 6.0783 6.3734 6.3734 6.5855 6.5855 7.0685 7.0685 7.1351 7.1351 8.0392 8.0392 8.0968 8.0968 8.3236 8.3236 8.6503 8.6503 8.6900 8.6900 8.9452 8.9452 9.3088 9.3088 9.6301 9.6301 10.2550 10.2550 11.2741 11.2741 11.6255 11.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 14529 PWs) bands (ev): -69.9616 -69.9616 -69.9595 -69.9595 -39.7406 -39.7406 -39.7248 -39.7248 -38.5770 -38.5770 -38.5497 -38.5497 -38.4889 -38.4889 -38.4851 -38.4851 -27.3453 -27.3453 -27.3183 -27.3183 -16.4206 -16.4206 -16.2768 -16.2768 -10.1448 -10.1448 -10.0646 -10.0646 -9.0429 -9.0429 -9.0012 -9.0012 -8.9491 -8.9491 -8.8757 -8.8757 -1.0441 -1.0441 -0.5603 -0.5603 1.8269 1.8269 1.8496 1.8496 1.9644 1.9644 2.0262 2.0262 2.3418 2.3418 2.4096 2.4096 4.9499 4.9499 5.2817 5.2817 5.6630 5.6630 6.2319 6.2319 6.4790 6.4790 6.9250 6.9250 7.3480 7.3480 7.8994 7.8994 8.0568 8.0568 8.3208 8.3208 8.4032 8.4032 8.4712 8.4712 9.0786 9.0786 9.2455 9.2455 9.4527 9.4527 10.0352 10.0352 11.2888 11.2888 11.7124 11.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.6527 0.6527 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1518 ( 14549 PWs) bands (ev): -69.9625 -69.9625 -69.9600 -69.9600 -39.7406 -39.7406 -39.7248 -39.7248 -38.5770 -38.5770 -38.5497 -38.5497 -38.4889 -38.4889 -38.4851 -38.4851 -27.3453 -27.3453 -27.3184 -27.3184 -16.4206 -16.4206 -16.2768 -16.2768 -10.1448 -10.1448 -10.0646 -10.0646 -9.0430 -9.0430 -9.0010 -9.0010 -8.9491 -8.9491 -8.8757 -8.8757 -1.0465 -1.0465 -0.5518 -0.5518 1.8270 1.8270 1.8492 1.8492 1.9410 1.9410 2.0311 2.0311 2.3422 2.3422 2.4144 2.4144 4.9241 4.9241 5.1762 5.1762 5.8027 5.8027 6.2540 6.2540 6.4771 6.4771 6.9307 6.9307 7.3462 7.3462 7.8972 7.8972 8.0466 8.0466 8.3263 8.3263 8.4051 8.4051 8.4718 8.4718 9.1415 9.1415 9.3020 9.3020 9.4479 9.4479 10.0735 10.0735 11.1715 11.1715 11.7537 11.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.6204 0.6204 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 14496 PWs) bands (ev): -69.9597 -69.9597 -69.9590 -69.9590 -39.7356 -39.7356 -39.7299 -39.7299 -38.5683 -38.5683 -38.5586 -38.5586 -38.4877 -38.4877 -38.4863 -38.4863 -27.3336 -27.3336 -27.3240 -27.3240 -16.3942 -16.3942 -16.3433 -16.3433 -10.1170 -10.1170 -10.0825 -10.0825 -8.9971 -8.9971 -8.9807 -8.9807 -8.9697 -8.9697 -8.9170 -8.9170 -0.7246 -0.7246 -0.5292 -0.5292 1.9357 1.9357 1.9834 1.9834 2.0112 2.0112 2.0668 2.0668 2.1640 2.1640 2.2441 2.2441 4.7206 4.7206 4.7653 4.7653 5.9131 5.9131 6.1894 6.1894 6.6194 6.6194 6.7732 6.7732 7.6742 7.6742 7.8887 7.8887 7.9929 7.9929 8.0722 8.0722 8.2041 8.2041 8.2317 8.2317 9.0209 9.0209 9.1806 9.1806 9.6411 9.6411 9.8355 9.8355 11.2674 11.2674 11.7203 11.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1518 ( 14516 PWs) bands (ev): -69.9602 -69.9602 -69.9599 -69.9599 -39.7356 -39.7356 -39.7299 -39.7299 -38.5683 -38.5683 -38.5586 -38.5586 -38.4877 -38.4877 -38.4864 -38.4864 -27.3336 -27.3336 -27.3240 -27.3240 -16.3942 -16.3942 -16.3433 -16.3433 -10.1170 -10.1170 -10.0825 -10.0825 -8.9971 -8.9971 -8.9807 -8.9807 -8.9696 -8.9696 -8.9171 -8.9171 -0.7210 -0.7210 -0.5308 -0.5308 1.9305 1.9305 1.9837 1.9837 2.0166 2.0166 2.0758 2.0758 2.1645 2.1645 2.2383 2.2383 4.6716 4.6716 4.7038 4.7038 6.0010 6.0010 6.2305 6.2305 6.6167 6.6167 6.7739 6.7739 7.6722 7.6722 7.8909 7.8909 7.9844 7.9844 8.0662 8.0662 8.1979 8.1979 8.2282 8.2282 9.1145 9.1145 9.2649 9.2649 9.6325 9.6325 9.8488 9.8488 11.1785 11.1785 11.7926 11.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 14549 PWs) bands (ev): -69.9631 -69.9631 -69.9594 -69.9594 -39.7430 -39.7430 -39.7224 -39.7224 -38.5811 -38.5811 -38.5456 -38.5456 -38.4894 -38.4894 -38.4844 -38.4844 -27.3515 -27.3515 -27.3164 -27.3164 -16.4287 -16.4287 -16.2405 -16.2405 -10.1563 -10.1563 -10.0609 -10.0609 -9.0730 -9.0730 -8.9893 -8.9893 -8.9457 -8.9457 -8.8630 -8.8630 -1.2115 -1.2115 -0.6285 -0.6285 1.6999 1.6999 1.8624 1.8624 1.9255 1.9255 2.0315 2.0315 2.3303 2.3303 2.5822 2.5822 4.8693 4.8693 5.7425 5.7425 5.9770 5.9770 6.2657 6.2657 6.3217 6.3217 6.9136 6.9136 7.1854 7.1854 7.9753 7.9753 8.0356 8.0356 8.1895 8.1895 8.5495 8.5495 8.6280 8.6280 9.2102 9.2102 9.3251 9.3251 9.5014 9.5014 9.6778 9.6778 11.4974 11.4974 11.7402 11.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1518 ( 14544 PWs) bands (ev): -69.9636 -69.9636 -69.9585 -69.9585 -39.7430 -39.7430 -39.7224 -39.7224 -38.5811 -38.5811 -38.5456 -38.5456 -38.4893 -38.4893 -38.4844 -38.4844 -27.3515 -27.3515 -27.3164 -27.3164 -16.4287 -16.4287 -16.2405 -16.2405 -10.1563 -10.1563 -10.0609 -10.0609 -9.0731 -9.0731 -8.9890 -8.9890 -8.9459 -8.9459 -8.8630 -8.8630 -1.2202 -1.2202 -0.6062 -0.6062 1.6993 1.6993 1.8590 1.8590 1.8728 1.8728 2.0309 2.0309 2.3448 2.3448 2.5823 2.5823 4.9768 4.9768 5.6096 5.6096 6.0130 6.0130 6.2833 6.2833 6.3214 6.3214 6.9324 6.9324 7.1826 7.1826 8.0017 8.0017 8.0484 8.0484 8.2024 8.2024 8.5571 8.5571 8.6251 8.6251 9.0872 9.0872 9.3293 9.3293 9.4256 9.4256 9.9100 9.9100 11.7131 11.7131 11.9119 11.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 14503 PWs) bands (ev): -69.9603 -69.9603 -69.9590 -69.9590 -39.7399 -39.7399 -39.7256 -39.7256 -38.5759 -38.5759 -38.5514 -38.5514 -38.4884 -38.4884 -38.4849 -38.4849 -27.3423 -27.3423 -27.3180 -27.3180 -16.4238 -16.4238 -16.2947 -16.2947 -10.1541 -10.1541 -10.0524 -10.0524 -9.0636 -9.0636 -8.9872 -8.9872 -8.9524 -8.9524 -8.8571 -8.8571 -0.9629 -0.9629 -0.5059 -0.5059 1.6916 1.6916 1.9837 1.9837 2.0310 2.0310 2.0601 2.0601 2.1476 2.1476 2.5499 2.5499 4.9857 4.9857 5.3291 5.3291 5.7124 5.7124 6.0962 6.0962 6.3654 6.3654 6.7862 6.7862 7.3540 7.3540 7.7532 7.7532 7.9977 7.9977 8.1391 8.1391 8.4226 8.4226 8.4646 8.4646 9.0429 9.0429 9.1686 9.1686 9.4787 9.4787 9.6561 9.6561 11.4167 11.4167 11.5917 11.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3101 0.3101 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1518 ( 14537 PWs) bands (ev): -69.9620 -69.9620 -69.9596 -69.9596 -39.7399 -39.7399 -39.7256 -39.7256 -38.5759 -38.5759 -38.5514 -38.5514 -38.4884 -38.4884 -38.4849 -38.4849 -27.3423 -27.3423 -27.3180 -27.3180 -16.4238 -16.4238 -16.2947 -16.2947 -10.1541 -10.1541 -10.0524 -10.0524 -9.0637 -9.0637 -8.9871 -8.9871 -8.9525 -8.9525 -8.8572 -8.8572 -0.9592 -0.9592 -0.5069 -0.5069 1.6919 1.6919 1.9753 1.9753 2.0214 2.0214 2.0633 2.0633 2.1539 2.1539 2.5503 2.5503 4.9605 4.9605 5.2631 5.2631 5.8236 5.8236 6.0862 6.0862 6.3495 6.3495 6.7994 6.7994 7.3489 7.3489 7.7757 7.7757 7.9933 7.9933 8.1460 8.1460 8.4151 8.4151 8.4589 8.4589 9.0384 9.0384 9.1690 9.1690 9.4729 9.4729 9.7759 9.7759 11.2668 11.2668 11.8029 11.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4382 0.4382 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 14514 PWs) bands (ev): -69.9602 -69.9602 -69.9597 -69.9597 -39.7354 -39.7354 -39.7303 -39.7303 -38.5683 -38.5683 -38.5595 -38.5595 -38.4872 -38.4872 -38.4859 -38.4859 -27.3315 -27.3315 -27.3228 -27.3228 -16.4018 -16.4018 -16.3560 -16.3560 -10.1353 -10.1353 -10.0629 -10.0629 -9.0412 -9.0412 -8.9848 -8.9848 -8.9396 -8.9396 -8.8880 -8.8880 -0.6590 -0.6590 -0.4747 -0.4747 1.7661 1.7661 1.9260 1.9260 2.0563 2.0563 2.0957 2.0957 2.2209 2.2209 2.4171 2.4171 4.7340 4.7340 4.7970 4.7970 5.9732 5.9732 6.1802 6.1802 6.4671 6.4671 6.6301 6.6301 7.5980 7.5980 7.7036 7.7036 7.9103 7.9103 7.9735 7.9735 8.2713 8.2713 8.3125 8.3125 8.8892 8.8892 8.9551 8.9551 9.5892 9.5892 9.6434 9.6434 11.3443 11.3443 11.5910 11.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1518 ( 14504 PWs) bands (ev): -69.9600 -69.9600 -69.9592 -69.9592 -39.7354 -39.7354 -39.7303 -39.7303 -38.5683 -38.5683 -38.5596 -38.5596 -38.4872 -38.4872 -38.4859 -38.4859 -27.3315 -27.3315 -27.3228 -27.3228 -16.4018 -16.4018 -16.3560 -16.3560 -10.1353 -10.1353 -10.0629 -10.0629 -9.0413 -9.0413 -8.9848 -8.9848 -8.9396 -8.9396 -8.8881 -8.8881 -0.6517 -0.6517 -0.4794 -0.4794 1.7595 1.7595 1.9219 1.9219 2.0598 2.0598 2.0988 2.0988 2.2229 2.2229 2.4167 2.4167 4.7152 4.7152 4.7655 4.7655 6.0196 6.0196 6.1977 6.1977 6.4543 6.4543 6.6331 6.6331 7.5963 7.5963 7.7178 7.7178 7.9155 7.9155 7.9761 7.9761 8.2708 8.2708 8.3084 8.3084 8.9089 8.9089 8.9657 8.9657 9.6141 9.6141 9.6941 9.6941 11.3491 11.3491 11.7467 11.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 14522 PWs) bands (ev): -69.9605 -69.9605 -69.9599 -69.9599 -39.7379 -39.7379 -39.7280 -39.7280 -38.5728 -38.5728 -38.5560 -38.5560 -38.4873 -38.4873 -38.4847 -38.4847 -27.3349 -27.3349 -27.3180 -27.3180 -16.4271 -16.4271 -16.3385 -16.3385 -10.1558 -10.1558 -10.0444 -10.0444 -9.0766 -9.0766 -8.9878 -8.9878 -8.9346 -8.9346 -8.8442 -8.8442 -0.7477 -0.7477 -0.3909 -0.3909 1.6041 1.6041 1.9193 1.9193 2.1225 2.1225 2.1405 2.1405 2.1823 2.1823 2.6055 2.6055 4.9110 4.9110 5.2061 5.2061 5.7729 5.7729 5.9670 5.9670 6.1858 6.1858 6.6698 6.6698 7.3968 7.3968 7.5437 7.5437 7.8363 7.8363 7.8651 7.8651 8.3837 8.3837 8.4690 8.4690 8.8192 8.8192 9.0878 9.0878 9.3589 9.3589 9.5056 9.5056 11.3394 11.3394 11.4051 11.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8867 0.8867 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1518 ( 14517 PWs) bands (ev): -69.9608 -69.9608 -69.9593 -69.9593 -39.7379 -39.7379 -39.7280 -39.7280 -38.5728 -38.5728 -38.5560 -38.5560 -38.4873 -38.4873 -38.4847 -38.4847 -27.3349 -27.3349 -27.3180 -27.3180 -16.4271 -16.4271 -16.3385 -16.3385 -10.1558 -10.1558 -10.0444 -10.0444 -9.0766 -9.0766 -8.9877 -8.9877 -8.9345 -8.9345 -8.8443 -8.8443 -0.7325 -0.7325 -0.4072 -0.4072 1.5999 1.5999 1.9294 1.9294 2.1181 2.1181 2.1363 2.1363 2.1825 2.1825 2.6054 2.6054 4.9152 4.9152 5.2243 5.2243 5.7199 5.7199 5.9921 5.9921 6.1624 6.1624 6.6755 6.6755 7.3885 7.3885 7.5690 7.5690 7.8479 7.8479 7.8725 7.8725 8.3839 8.3839 8.4701 8.4701 8.7977 8.7977 9.0541 9.0541 9.3724 9.3724 9.5864 9.5864 11.4175 11.4175 11.7566 11.7566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8859 0.8859 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 14520 PWs) bands (ev): -69.9600 -69.9600 -69.9600 -69.9600 -39.7348 -39.7348 -39.7313 -39.7313 -38.5680 -38.5680 -38.5620 -38.5620 -38.4860 -38.4860 -38.4850 -38.4850 -27.3265 -27.3265 -27.3204 -27.3204 -16.4175 -16.4175 -16.3860 -16.3860 -10.1407 -10.1407 -10.0545 -10.0545 -9.0649 -9.0649 -9.0003 -9.0003 -8.9057 -8.9057 -8.8599 -8.8599 -0.4936 -0.4936 -0.3507 -0.3507 1.6216 1.6216 1.7432 1.7432 2.1879 2.1879 2.2102 2.2102 2.3700 2.3700 2.5366 2.5366 4.6986 4.6986 4.7847 4.7847 5.9208 5.9208 6.1470 6.1470 6.2395 6.2395 6.5452 6.5452 7.4861 7.4861 7.5016 7.5016 7.6733 7.6733 7.6878 7.6878 8.3201 8.3201 8.4393 8.4393 8.6652 8.6652 8.7231 8.7231 9.4313 9.4313 9.4924 9.4924 11.3594 11.3594 11.3827 11.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1165 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1518 ( 14504 PWs) bands (ev): -69.9604 -69.9604 -69.9586 -69.9586 -39.7348 -39.7348 -39.7313 -39.7313 -38.5680 -38.5680 -38.5620 -38.5620 -38.4859 -38.4859 -38.4850 -38.4850 -27.3265 -27.3265 -27.3204 -27.3204 -16.4175 -16.4175 -16.3860 -16.3860 -10.1407 -10.1407 -10.0545 -10.0545 -9.0650 -9.0650 -9.0002 -9.0002 -8.9056 -8.9056 -8.8599 -8.8599 -0.4808 -0.4808 -0.3601 -0.3601 1.6106 1.6106 1.7399 1.7399 2.1888 2.1888 2.2116 2.2116 2.3700 2.3700 2.5367 2.5367 4.7243 4.7243 4.7982 4.7982 5.8959 5.8959 6.1222 6.1222 6.2329 6.2329 6.5377 6.5377 7.4813 7.4813 7.5083 7.5083 7.6880 7.6880 7.7032 7.7032 8.3191 8.3191 8.4355 8.4355 8.6610 8.6610 8.7043 8.7043 9.4358 9.4358 9.5022 9.5022 11.6205 11.6205 11.7168 11.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.1484 0.1484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 14528 PWs) bands (ev): -69.9602 -69.9602 -69.9602 -69.9602 -39.7339 -39.7339 -39.7326 -39.7326 -38.5669 -38.5669 -38.5648 -38.5648 -38.4849 -38.4849 -38.4845 -38.4845 -27.3215 -27.3215 -27.3194 -27.3194 -16.4257 -16.4257 -16.4144 -16.4144 -10.1212 -10.1212 -10.0718 -10.0718 -9.0546 -9.0546 -9.0174 -9.0174 -8.8817 -8.8817 -8.8600 -8.8600 -0.3234 -0.3234 -0.2667 -0.2667 1.5794 1.5794 1.6266 1.6266 2.3033 2.3033 2.3291 2.3291 2.4590 2.4590 2.5395 2.5395 4.5710 4.5710 4.6105 4.6105 5.8980 5.8980 6.0083 6.0083 6.4048 6.4048 6.5308 6.5308 7.4178 7.4178 7.4359 7.4359 7.4840 7.4840 7.4976 7.4976 8.2773 8.2773 8.4009 8.4009 8.5213 8.5213 8.5508 8.5508 9.3648 9.3648 9.3988 9.3988 11.3067 11.3067 11.3497 11.3497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6891 0.6891 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1518 ( 14529 PWs) bands (ev): -69.9604 -69.9604 -69.9600 -69.9600 -39.7339 -39.7339 -39.7326 -39.7326 -38.5669 -38.5669 -38.5648 -38.5648 -38.4848 -38.4848 -38.4845 -38.4845 -27.3215 -27.3215 -27.3194 -27.3194 -16.4257 -16.4257 -16.4144 -16.4144 -10.1212 -10.1212 -10.0718 -10.0718 -9.0547 -9.0547 -9.0174 -9.0174 -8.8816 -8.8816 -8.8600 -8.8600 -0.3148 -0.3148 -0.2714 -0.2714 1.5707 1.5707 1.6244 1.6244 2.3022 2.3022 2.3288 2.3288 2.4591 2.4591 2.5395 2.5395 4.5931 4.5931 4.6226 4.6226 5.8828 5.8828 5.9873 5.9873 6.3929 6.3929 6.5206 6.5206 7.4217 7.4217 7.4336 7.4336 7.4890 7.4890 7.5075 7.5075 8.2730 8.2730 8.3888 8.3888 8.5157 8.5157 8.5491 8.5491 9.3669 9.3669 9.3947 9.3947 11.6292 11.6292 11.7184 11.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8437 0.8437 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4117 ev ! total energy = -687.86498445 Ry Harris-Foulkes estimate = -687.86498445 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -418.60568172 Ry hartree contribution = 235.93575395 Ry xc contribution = -125.81194188 Ry ewald contribution = -379.38243301 Ry smearing contrib. (-TS) = -0.00068179 Ry convergence has been achieved in 12 iterations Writing output data file SrMnSbF.save init_run : 2.88s CPU 3.00s WALL ( 1 calls) electrons : 103.14s CPU 104.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 2.50s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 88.79s CPU 89.64s WALL ( 12 calls) sum_band : 12.66s CPU 12.75s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.64s CPU 1.70s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.49s WALL ( 500 calls) cegterg : 82.45s CPU 83.15s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.22s WALL ( 240 calls) addusdens : 1.14s CPU 1.16s WALL ( 12 calls) Called by *egterg: h_psi : 51.17s CPU 51.75s WALL ( 1130 calls) s_psi : 4.41s CPU 4.38s WALL ( 1130 calls) g_psi : 0.16s CPU 0.18s WALL ( 870 calls) cdiaghg : 14.17s CPU 14.38s WALL ( 1110 calls) cegterg:over : 4.76s CPU 4.74s WALL ( 870 calls) cegterg:upda : 4.38s CPU 4.35s WALL ( 870 calls) cegterg:last : 1.48s CPU 1.45s WALL ( 240 calls) cdiaghg:chol : 0.81s CPU 0.85s WALL ( 1110 calls) cdiaghg:inve : 0.44s CPU 0.58s WALL ( 1110 calls) cdiaghg:para : 1.08s CPU 1.08s WALL ( 2220 calls) Called by h_psi: h_psi:vloc : 41.39s CPU 42.06s WALL ( 1130 calls) h_psi:vnl : 9.47s CPU 9.39s WALL ( 1130 calls) add_vuspsi : 4.90s CPU 4.90s WALL ( 1130 calls) General routines calbec : 6.22s CPU 6.07s WALL ( 1370 calls) fft : 0.11s CPU 0.09s WALL ( 243 calls) fftw : 46.58s CPU 47.28s WALL ( 271436 calls) Parallel routines fft_scatter : 17.24s CPU 17.41s WALL ( 271679 calls) PWSCF : 1m51.81s CPU 1m55.40s WALL This run was terminated on: 18:16:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=