Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 4:48 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 8 1832 1832 266 Max 29 29 9 1845 1845 276 Sum 2077 2077 577 132475 132475 19555 bravais-lattice index = 14 lattice parameter (alat) = 9.0253 a.u. unit-cell volume = 1369.5211 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 9.025331 celldm(2)= 1.000000 celldm(3)= 1.862856 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 1.862856 ) 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 0.536810 ) PseudoPot. # 1 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 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1789367), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1789367), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1789367), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1789367), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1789367), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1789367), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1789367), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1789367), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1789367), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1789367), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 132475 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 480, 70) NL pseudopotentials 0.95 Mb ( 240, 260) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1843) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 480, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.56 Mb ( 260, 2, 70) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 57.92141, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 17.2 secs total energy = -527.83519639 Ry Harris-Foulkes estimate = -528.42789243 Ry estimated scf accuracy < 0.79025368 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 4.0 total cpu time spent up to now is 27.0 secs total energy = -526.83050506 Ry Harris-Foulkes estimate = -528.75230724 Ry estimated scf accuracy < 9.09192851 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 6.2 total cpu time spent up to now is 37.6 secs total energy = -526.71370253 Ry Harris-Foulkes estimate = -529.21396376 Ry estimated scf accuracy < 27.41481307 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 5.8 total cpu time spent up to now is 48.4 secs total energy = -528.16831498 Ry Harris-Foulkes estimate = -528.21044438 Ry estimated scf accuracy < 0.14700921 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 4.5 total cpu time spent up to now is 56.2 secs total energy = -528.18018491 Ry Harris-Foulkes estimate = -528.18575120 Ry estimated scf accuracy < 0.03334759 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 2.5 total cpu time spent up to now is 62.9 secs total energy = -528.17954520 Ry Harris-Foulkes estimate = -528.18285716 Ry estimated scf accuracy < 0.01796870 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 3.0 total cpu time spent up to now is 69.9 secs total energy = -528.18021502 Ry Harris-Foulkes estimate = -528.18101047 Ry estimated scf accuracy < 0.00523951 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-06, avg # of iterations = 3.2 total cpu time spent up to now is 77.2 secs total energy = -528.18068636 Ry Harris-Foulkes estimate = -528.18070999 Ry estimated scf accuracy < 0.00051713 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-07, avg # of iterations = 4.2 total cpu time spent up to now is 84.8 secs total energy = -528.18072654 Ry Harris-Foulkes estimate = -528.18073874 Ry estimated scf accuracy < 0.00009106 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 4.1 total cpu time spent up to now is 92.9 secs total energy = -528.18074212 Ry Harris-Foulkes estimate = -528.18074204 Ry estimated scf accuracy < 0.00000241 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 4.3 total cpu time spent up to now is 102.7 secs total energy = -528.18074364 Ry Harris-Foulkes estimate = -528.18074367 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.2 total cpu time spent up to now is 109.8 secs total energy = -528.18074368 Ry Harris-Foulkes estimate = -528.18074369 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.2 total cpu time spent up to now is 116.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16547 PWs) bands (ev): -71.0996 -71.0996 -71.0977 -71.0977 -40.8806 -40.8806 -40.8726 -40.8726 -39.7334 -39.7334 -39.7199 -39.7199 -39.6047 -39.6047 -39.6030 -39.6030 -14.3269 -14.3269 -14.1897 -14.1897 -3.2409 -3.2409 -2.9529 -2.9529 -2.2966 -2.2966 -1.9122 -1.9122 -1.7564 -1.7564 -1.5266 -1.5266 -1.3687 -1.3687 -0.7582 -0.7582 4.0023 4.0023 4.9862 4.9862 5.3537 5.3537 5.4822 5.4822 5.5499 5.5499 5.8435 5.8435 6.1802 6.1802 6.7464 6.7464 7.1519 7.1519 7.2957 7.2957 7.3494 7.3494 7.4018 7.4018 7.4681 7.4681 7.6631 7.6631 8.4651 8.4651 8.5793 8.5793 8.7497 8.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1014 0.1014 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 0.1789 ( 16564 PWs) bands (ev): -71.1012 -71.1012 -71.0973 -71.0973 -40.8807 -40.8807 -40.8725 -40.8725 -39.7334 -39.7334 -39.7198 -39.7198 -39.6048 -39.6048 -39.6030 -39.6030 -14.3265 -14.3265 -14.1900 -14.1900 -3.2146 -3.2146 -3.0312 -3.0312 -2.2602 -2.2602 -1.9398 -1.9398 -1.7560 -1.7560 -1.3771 -1.3771 -1.3692 -1.3692 -0.8406 -0.8406 3.9112 3.9112 4.8285 4.8285 5.3229 5.3229 5.4880 5.4880 5.5264 5.5264 5.8190 5.8190 6.1911 6.1911 6.8003 6.8003 7.0254 7.0254 7.3054 7.3054 7.4073 7.4073 7.4778 7.4778 7.6433 7.6433 7.7061 7.7061 8.1884 8.1884 8.7922 8.7922 9.0580 9.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 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 0.1667-0.0000 ( 16492 PWs) bands (ev): -71.0979 -71.0979 -71.0962 -71.0962 -40.8801 -40.8801 -40.8731 -40.8731 -39.7325 -39.7325 -39.7207 -39.7207 -39.6046 -39.6046 -39.6031 -39.6031 -14.3126 -14.3126 -14.1935 -14.1935 -3.2638 -3.2638 -2.9996 -2.9996 -2.3579 -2.3579 -1.9513 -1.9513 -1.7380 -1.7380 -1.5551 -1.5551 -1.1688 -1.1688 -0.7853 -0.7853 4.1772 4.1772 4.9008 4.9008 5.1619 5.1619 5.3551 5.3551 5.4345 5.4345 5.6865 5.6865 6.2697 6.2697 6.8763 6.8763 7.1183 7.1183 7.1463 7.1463 7.2394 7.2394 7.3029 7.3029 7.6444 7.6444 7.8190 7.8190 7.9915 7.9915 8.6371 8.6371 8.6928 8.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5718 0.5718 0.1455 0.1455 0.0002 0.0002 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 0.1667 0.1789 ( 16525 PWs) bands (ev): -71.0990 -71.0990 -71.0972 -71.0972 -40.8801 -40.8801 -40.8731 -40.8731 -39.7325 -39.7325 -39.7207 -39.7207 -39.6047 -39.6047 -39.6031 -39.6031 -14.3123 -14.3123 -14.1938 -14.1938 -3.2668 -3.2668 -3.0387 -3.0387 -2.3394 -2.3394 -1.8780 -1.8780 -1.7386 -1.7386 -1.6048 -1.6048 -1.0969 -1.0969 -0.8287 -0.8287 4.0448 4.0448 4.7138 4.7138 5.2234 5.2234 5.3595 5.3595 5.4509 5.4509 5.6551 5.6551 6.2638 6.2638 6.9045 6.9045 7.0209 7.0209 7.2165 7.2165 7.2640 7.2640 7.3108 7.3108 7.7911 7.7911 7.8699 7.8699 8.0066 8.0066 8.7222 8.7222 8.9082 8.9082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0010 0.0010 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 0.3333-0.0000 ( 16576 PWs) bands (ev): -71.1000 -71.1000 -71.0990 -71.0990 -40.8787 -40.8787 -40.8746 -40.8746 -39.7301 -39.7301 -39.7233 -39.7233 -39.6044 -39.6044 -39.6035 -39.6035 -14.2771 -14.2771 -14.2080 -14.2080 -3.3156 -3.3156 -3.1518 -3.1518 -2.3457 -2.3457 -2.0061 -2.0061 -1.7693 -1.7693 -1.4151 -1.4151 -0.9968 -0.9968 -0.8155 -0.8155 4.3205 4.3205 4.4452 4.4452 4.9931 4.9931 5.3042 5.3042 5.4837 5.4837 5.5707 5.5707 6.4531 6.4531 6.8097 6.8097 6.9472 6.9472 7.0383 7.0383 7.0474 7.0474 7.0818 7.0818 7.6133 7.6133 7.7967 7.7967 8.0200 8.0200 8.3173 8.3173 8.8882 8.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9959 0.9959 0.9513 0.9513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1789 ( 16570 PWs) bands (ev): -71.0995 -71.0995 -71.0991 -71.0991 -40.8787 -40.8787 -40.8746 -40.8746 -39.7301 -39.7301 -39.7233 -39.7233 -39.6044 -39.6044 -39.6035 -39.6035 -14.2769 -14.2769 -14.2082 -14.2082 -3.3364 -3.3364 -3.1590 -3.1590 -2.3391 -2.3391 -1.9870 -1.9870 -1.7119 -1.7119 -1.4354 -1.4354 -1.0444 -1.0444 -0.7720 -0.7720 4.1776 4.1776 4.2606 4.2606 5.1091 5.1091 5.3327 5.3327 5.4623 5.4623 5.5526 5.5526 6.4541 6.4541 6.8728 6.8728 6.9591 6.9591 7.0385 7.0385 7.0461 7.0461 7.0875 7.0875 7.7289 7.7289 7.9268 7.9268 8.0427 8.0427 8.3537 8.3537 8.8978 8.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9963 0.9963 0.9279 0.9279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 16586 PWs) bands (ev): -71.0998 -71.0998 -71.0998 -71.0998 -40.8767 -40.8767 -40.8767 -40.8767 -39.7267 -39.7267 -39.7267 -39.7267 -39.6039 -39.6039 -39.6039 -39.6039 -14.2373 -14.2373 -14.2373 -14.2373 -3.2954 -3.2954 -3.2954 -3.2954 -2.1901 -2.1901 -2.1901 -2.1901 -1.5538 -1.5538 -1.5538 -1.5538 -0.8627 -0.8627 -0.8627 -0.8627 4.1881 4.1881 4.1881 4.1881 5.2992 5.2992 5.2992 5.2992 5.5102 5.5102 5.5102 5.5102 6.7119 6.7119 6.7119 6.7119 6.8149 6.8149 6.8149 6.8149 6.9736 6.9736 6.9736 6.9736 7.5857 7.5857 7.5857 7.5857 8.1398 8.1398 8.1398 8.1398 9.3935 9.3935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1789 ( 16540 PWs) bands (ev): -71.0984 -71.0984 -71.0984 -71.0984 -40.8767 -40.8767 -40.8767 -40.8767 -39.7267 -39.7267 -39.7267 -39.7267 -39.6039 -39.6039 -39.6039 -39.6039 -14.2373 -14.2373 -14.2373 -14.2373 -3.3078 -3.3078 -3.3078 -3.3078 -2.1886 -2.1886 -2.1886 -2.1886 -1.5109 -1.5109 -1.5109 -1.5109 -0.8812 -0.8812 -0.8812 -0.8812 4.0770 4.0770 4.0770 4.0770 5.3008 5.3008 5.3008 5.3008 5.5050 5.5050 5.5050 5.5050 6.7281 6.7281 6.7281 6.7281 6.8694 6.8694 6.8694 6.8694 6.9744 6.9744 6.9744 6.9744 7.7658 7.7658 7.7658 7.7658 8.0664 8.0664 8.0664 8.0664 9.1678 9.1678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 16516 PWs) bands (ev): -71.0986 -71.0986 -71.0969 -71.0969 -40.8797 -40.8797 -40.8736 -40.8736 -39.7318 -39.7318 -39.7215 -39.7215 -39.6045 -39.6045 -39.6032 -39.6032 -14.2996 -14.2996 -14.1962 -14.1962 -3.2672 -3.2672 -3.0445 -3.0445 -2.3345 -2.3345 -2.0127 -2.0127 -1.7995 -1.7995 -1.4671 -1.4671 -1.1336 -1.1336 -0.7973 -0.7973 4.2437 4.2437 4.8856 4.8856 5.0311 5.0311 5.1833 5.1833 5.4358 5.4358 5.6368 5.6368 6.3057 6.3057 6.9393 6.9393 6.9736 6.9736 7.0604 7.0604 7.1725 7.1725 7.2163 7.2163 7.7308 7.7308 7.8160 7.8160 8.0875 8.0875 8.1162 8.1162 8.9057 8.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0243 0.0243 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1789 ( 16540 PWs) bands (ev): -71.0993 -71.0993 -71.0975 -71.0975 -40.8797 -40.8797 -40.8736 -40.8736 -39.7318 -39.7318 -39.7215 -39.7215 -39.6046 -39.6046 -39.6032 -39.6032 -14.2993 -14.2993 -14.1965 -14.1965 -3.2764 -3.2764 -3.0679 -3.0679 -2.3484 -2.3484 -1.9094 -1.9094 -1.8032 -1.8032 -1.5163 -1.5163 -1.0873 -1.0873 -0.8203 -0.8203 4.0939 4.0939 4.8042 4.8042 4.9962 4.9962 5.1871 5.1871 5.4444 5.4444 5.6281 5.6281 6.3124 6.3124 6.9335 6.9335 6.9754 6.9754 7.1275 7.1275 7.1692 7.1692 7.2192 7.2192 7.8024 7.8024 7.8767 7.8767 8.0325 8.0325 8.2511 8.2511 9.1400 9.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4037 0.4037 0.0306 0.0306 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 16537 PWs) bands (ev): -71.0984 -71.0984 -71.0982 -71.0982 -40.8784 -40.8784 -40.8749 -40.8749 -39.7297 -39.7297 -39.7238 -39.7238 -39.6042 -39.6042 -39.6035 -39.6035 -14.2675 -14.2675 -14.2075 -14.2075 -3.2870 -3.2870 -3.1631 -3.1631 -2.2954 -2.2954 -2.0102 -2.0102 -1.8278 -1.8278 -1.4260 -1.4260 -1.0555 -1.0555 -0.8535 -0.8535 4.1920 4.1920 4.4231 4.4231 5.0989 5.0989 5.2902 5.2902 5.4222 5.4222 5.5621 5.5621 6.4553 6.4553 6.7303 6.7303 6.8934 6.8934 6.9181 6.9181 7.0534 7.0534 7.1268 7.1268 7.5735 7.5735 7.6711 7.6711 8.0355 8.0355 8.2124 8.2124 9.1375 9.1375 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 0.9937 0.9937 0.4158 0.4158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1789 ( 16554 PWs) bands (ev): -71.0997 -71.0997 -71.0978 -71.0978 -40.8784 -40.8784 -40.8749 -40.8749 -39.7297 -39.7297 -39.7238 -39.7238 -39.6043 -39.6043 -39.6035 -39.6035 -14.2673 -14.2673 -14.2077 -14.2077 -3.3020 -3.3020 -3.1685 -3.1685 -2.3188 -2.3188 -1.9826 -1.9826 -1.7813 -1.7813 -1.4283 -1.4283 -1.0560 -1.0560 -0.8516 -0.8516 4.0462 4.0462 4.3125 4.3125 5.1199 5.1199 5.3020 5.3020 5.4333 5.4333 5.5638 5.5638 6.4633 6.4633 6.7984 6.7984 6.8926 6.8926 6.9535 6.9535 7.0511 7.0511 7.1261 7.1261 7.6632 7.6632 7.7596 7.7596 8.0052 8.0052 8.1772 8.1772 9.1194 9.1194 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 0.9947 0.9947 0.4288 0.4288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 16546 PWs) bands (ev): -71.0986 -71.0986 -71.0986 -71.0986 -40.8767 -40.8767 -40.8767 -40.8767 -39.7268 -39.7268 -39.7268 -39.7268 -39.6039 -39.6039 -39.6039 -39.6039 -14.2323 -14.2323 -14.2323 -14.2323 -3.2753 -3.2753 -3.2627 -3.2627 -2.2129 -2.2129 -2.1100 -2.1100 -1.6380 -1.6380 -1.5460 -1.5460 -0.9568 -0.9568 -0.9432 -0.9432 4.1347 4.1347 4.1556 4.1556 5.2359 5.2359 5.2740 5.2740 5.4826 5.4826 5.5903 5.5903 6.6078 6.6078 6.6292 6.6292 6.8046 6.8046 6.8333 6.8333 7.0037 7.0037 7.0070 7.0070 7.4722 7.4722 7.4786 7.4786 8.1924 8.1924 8.2281 8.2281 9.1595 9.1595 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1789 ( 16558 PWs) bands (ev): -71.0989 -71.0989 -71.0989 -71.0989 -40.8767 -40.8767 -40.8767 -40.8767 -39.7268 -39.7268 -39.7268 -39.7268 -39.6039 -39.6039 -39.6039 -39.6039 -14.2323 -14.2323 -14.2323 -14.2323 -3.2840 -3.2840 -3.2713 -3.2713 -2.2228 -2.2228 -2.1144 -2.1144 -1.6168 -1.6168 -1.5009 -1.5009 -0.9546 -0.9546 -0.9472 -0.9472 3.9812 3.9812 4.0292 4.0292 5.2821 5.2821 5.3600 5.3600 5.5114 5.5114 5.5363 5.5363 6.6346 6.6346 6.6389 6.6389 6.8472 6.8472 6.8587 6.8587 7.0065 7.0065 7.0104 7.0104 7.5894 7.5894 7.5998 7.5998 8.1161 8.1161 8.1465 8.1465 9.1109 9.1109 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 0.9998 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 16546 PWs) bands (ev): -71.0990 -71.0990 -71.0979 -71.0979 -40.8777 -40.8777 -40.8757 -40.8757 -39.7285 -39.7285 -39.7251 -39.7251 -39.6041 -39.6041 -39.6036 -39.6036 -14.2448 -14.2448 -14.2100 -14.2100 -3.2474 -3.2474 -3.1999 -3.1999 -2.2030 -2.2030 -1.9749 -1.9749 -1.8353 -1.8353 -1.4670 -1.4670 -1.2047 -1.2047 -0.9834 -0.9834 3.9970 3.9970 4.1673 4.1673 5.2108 5.2108 5.3372 5.3372 5.4509 5.4509 5.6013 5.6013 6.5126 6.5126 6.6097 6.6097 6.7458 6.7458 6.7571 6.7571 7.0318 7.0318 7.1844 7.1844 7.4249 7.4249 7.5721 7.5721 7.8532 7.8532 8.1245 8.1245 9.1401 9.1401 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 0.9987 0.9987 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1789 ( 16548 PWs) bands (ev): -71.0987 -71.0987 -71.0982 -71.0982 -40.8777 -40.8777 -40.8757 -40.8757 -39.7285 -39.7285 -39.7251 -39.7251 -39.6041 -39.6041 -39.6036 -39.6036 -14.2447 -14.2447 -14.2101 -14.2101 -3.2531 -3.2531 -3.2024 -3.2024 -2.2471 -2.2471 -1.9637 -1.9637 -1.8040 -1.8040 -1.4646 -1.4646 -1.1449 -1.1449 -1.0056 -1.0056 3.8514 3.8514 4.1714 4.1714 5.1336 5.1336 5.3733 5.3733 5.4813 5.4813 5.5537 5.5537 6.5138 6.5138 6.7065 6.7065 6.7449 6.7449 6.7949 6.7949 7.0304 7.0304 7.1861 7.1861 7.4180 7.4180 7.5960 7.5960 7.8488 7.8488 8.0544 8.0544 9.2319 9.2319 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 0.9988 0.9988 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 16534 PWs) bands (ev): -71.0980 -71.0980 -71.0980 -71.0980 -40.8767 -40.8767 -40.8767 -40.8767 -39.7269 -39.7269 -39.7269 -39.7269 -39.6038 -39.6038 -39.6038 -39.6038 -14.2224 -14.2224 -14.2223 -14.2223 -3.2392 -3.2392 -3.2258 -3.2258 -2.1371 -2.1371 -1.9678 -1.9678 -1.7332 -1.7332 -1.5527 -1.5527 -1.1833 -1.1833 -1.1725 -1.1725 3.9466 3.9466 3.9755 3.9755 5.2765 5.2765 5.2977 5.2977 5.5307 5.5307 5.6378 5.6378 6.5729 6.5729 6.5952 6.5952 6.6864 6.6864 6.6871 6.6871 7.0736 7.0736 7.1039 7.1039 7.3520 7.3520 7.3579 7.3579 7.9599 7.9599 7.9599 7.9599 9.4513 9.4513 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 0.9727 0.9727 0.7934 0.7934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1789 ( 16562 PWs) bands (ev): -71.0988 -71.0988 -71.0988 -71.0988 -40.8768 -40.8768 -40.8767 -40.8767 -39.7269 -39.7269 -39.7269 -39.7269 -39.6038 -39.6038 -39.6038 -39.6038 -14.2224 -14.2224 -14.2223 -14.2223 -3.2417 -3.2417 -3.2277 -3.2277 -2.1577 -2.1577 -1.9743 -1.9743 -1.7516 -1.7516 -1.5341 -1.5341 -1.1645 -1.1645 -1.1279 -1.1279 3.8683 3.8683 3.9246 3.9246 5.2383 5.2383 5.3435 5.3435 5.5399 5.5399 5.5503 5.5503 6.5966 6.5966 6.5993 6.5993 6.7193 6.7193 6.7289 6.7289 7.0697 7.0697 7.0962 7.0962 7.3685 7.3685 7.3834 7.3834 7.9257 7.9257 7.9260 7.9260 9.4445 9.4445 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 0.9793 0.9793 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 16516 PWs) bands (ev): -71.0975 -71.0975 -71.0975 -71.0975 -40.8767 -40.8767 -40.8767 -40.8767 -39.7269 -39.7269 -39.7269 -39.7269 -39.6037 -39.6037 -39.6037 -39.6037 -14.2174 -14.2174 -14.2174 -14.2174 -3.2248 -3.2248 -3.2248 -3.2248 -1.9649 -1.9649 -1.9649 -1.9649 -1.6367 -1.6367 -1.6367 -1.6367 -1.3429 -1.3429 -1.3429 -1.3429 3.8511 3.8511 3.8511 3.8511 5.3087 5.3087 5.3087 5.3087 5.6186 5.6186 5.6186 5.6186 6.6179 6.6179 6.6179 6.6179 6.6378 6.6378 6.6378 6.6378 7.1411 7.1411 7.1411 7.1411 7.2279 7.2279 7.2279 7.2279 7.8516 7.8516 7.8516 7.8516 9.7084 9.7084 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 0.1993 0.1993 0.1993 0.1993 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1789 ( 16564 PWs) bands (ev): -71.0988 -71.0988 -71.0988 -71.0988 -40.8768 -40.8768 -40.8768 -40.8768 -39.7269 -39.7269 -39.7269 -39.7269 -39.6038 -39.6038 -39.6038 -39.6038 -14.2174 -14.2174 -14.2174 -14.2174 -3.2249 -3.2249 -3.2249 -3.2249 -1.9726 -1.9726 -1.9726 -1.9726 -1.6806 -1.6806 -1.6806 -1.6806 -1.2787 -1.2787 -1.2787 -1.2787 3.8651 3.8651 3.8651 3.8651 5.2323 5.2323 5.2323 5.2323 5.5446 5.5446 5.5446 5.5446 6.6237 6.6237 6.6237 6.6237 6.6599 6.6599 6.6599 6.6599 7.1234 7.1234 7.1234 7.1234 7.2215 7.2215 7.2215 7.2215 7.8443 7.8443 7.8443 7.8443 9.7237 9.7237 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 0.4782 0.4782 0.4782 0.4782 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1222 ev ! total energy = -528.18074368 Ry Harris-Foulkes estimate = -528.18074368 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -436.80591006 Ry hartree contribution = 233.53640694 Ry xc contribution = -82.17670289 Ry ewald contribution = -242.73372912 Ry smearing contrib. (-TS) = -0.00080854 Ry convergence has been achieved in 13 iterations Writing output data file CsMnSb.save init_run : 6.18s CPU 6.35s WALL ( 1 calls) electrons : 107.74s CPU 108.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.31s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 92.62s CPU 93.52s WALL ( 13 calls) sum_band : 11.87s CPU 12.01s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.05s CPU 0.07s WALL ( 14 calls) newd : 3.28s CPU 3.30s WALL ( 14 calls) mix_rho : 0.07s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 540 calls) cegterg : 86.35s CPU 87.07s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.68s WALL ( 260 calls) addusdens : 0.34s CPU 0.35s WALL ( 13 calls) Called by *egterg: h_psi : 58.90s CPU 59.47s WALL ( 1292 calls) s_psi : 2.04s CPU 2.11s WALL ( 1292 calls) g_psi : 0.11s CPU 0.09s WALL ( 1012 calls) cdiaghg : 19.16s CPU 19.10s WALL ( 1272 calls) cegterg:over : 3.02s CPU 2.99s WALL ( 1012 calls) cegterg:upda : 2.32s CPU 2.47s WALL ( 1012 calls) cegterg:last : 0.74s CPU 0.75s WALL ( 260 calls) cdiaghg:chol : 0.76s CPU 0.81s WALL ( 1272 calls) cdiaghg:inve : 0.57s CPU 0.54s WALL ( 1272 calls) cdiaghg:para : 1.06s CPU 1.11s WALL ( 2544 calls) Called by h_psi: h_psi:vloc : 50.50s CPU 51.11s WALL ( 1292 calls) h_psi:vnl : 8.28s CPU 8.22s WALL ( 1292 calls) add_vuspsi : 4.55s CPU 4.65s WALL ( 1292 calls) General routines calbec : 4.99s CPU 4.82s WALL ( 1552 calls) fft : 0.12s CPU 0.12s WALL ( 262 calls) fftw : 57.62s CPU 58.31s WALL ( 236576 calls) Parallel routines fft_scatter : 33.74s CPU 34.32s WALL ( 236838 calls) PWSCF : 1m59.90s CPU 2m 2.88s WALL This run was terminated on: 15: 6:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=