Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:26 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 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 49 49 13 3067 3067 453 Max 50 50 14 3075 3075 464 Sum 1765 1765 497 110569 110569 16529 bravais-lattice index = 14 lattice parameter (alat) = 8.3471 a.u. unit-cell volume = 1143.5122 (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)= 8.347109 celldm(2)= 1.000000 celldm(3)= 1.966222 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 1.966222 ) 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 0.508590 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 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 As 5.00 74.92160 As( 1.00) Mn 15.00 54.93800 Mn( 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 0.1695298), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1695298), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1695298), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1695298), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1695298), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1695298), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1695298), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1695298), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1695298), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1695298), 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: 110569 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 788, 70) NL pseudopotentials 1.32 Mb ( 394, 220) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 3071) G-vector shells 0.01 Mb ( 1503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 788, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.47 Mb ( 220, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 57.92212, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 10.8 secs total energy = -528.88850883 Ry Harris-Foulkes estimate = -529.71462569 Ry estimated scf accuracy < 1.06513378 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.8 total cpu time spent up to now is 19.0 secs total energy = -527.12931595 Ry Harris-Foulkes estimate = -530.75832636 Ry estimated scf accuracy < 19.47482642 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 5.7 total cpu time spent up to now is 27.9 secs total energy = -527.81504425 Ry Harris-Foulkes estimate = -530.35199125 Ry estimated scf accuracy < 25.83348794 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 5.4 total cpu time spent up to now is 36.0 secs total energy = -529.38934752 Ry Harris-Foulkes estimate = -529.44046734 Ry estimated scf accuracy < 0.19007898 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 5.2 total cpu time spent up to now is 42.8 secs total energy = -529.40432880 Ry Harris-Foulkes estimate = -529.41220026 Ry estimated scf accuracy < 0.06857054 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.8 total cpu time spent up to now is 48.4 secs total energy = -529.40141438 Ry Harris-Foulkes estimate = -529.40693585 Ry estimated scf accuracy < 0.04597936 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 1.1 total cpu time spent up to now is 53.5 secs total energy = -529.39915497 Ry Harris-Foulkes estimate = -529.40261984 Ry estimated scf accuracy < 0.02219961 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 2.8 total cpu time spent up to now is 59.3 secs total energy = -529.40030091 Ry Harris-Foulkes estimate = -529.40067338 Ry estimated scf accuracy < 0.00321678 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 3.9 total cpu time spent up to now is 65.5 secs total energy = -529.40055624 Ry Harris-Foulkes estimate = -529.40059681 Ry estimated scf accuracy < 0.00015611 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 4.3 total cpu time spent up to now is 73.2 secs total energy = -529.40061880 Ry Harris-Foulkes estimate = -529.40062914 Ry estimated scf accuracy < 0.00006379 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.4 total cpu time spent up to now is 78.3 secs total energy = -529.40062200 Ry Harris-Foulkes estimate = -529.40062279 Ry estimated scf accuracy < 0.00000455 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-09, avg # of iterations = 3.4 total cpu time spent up to now is 84.9 secs total energy = -529.40062306 Ry Harris-Foulkes estimate = -529.40062309 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 4.0 total cpu time spent up to now is 92.7 secs total energy = -529.40062311 Ry Harris-Foulkes estimate = -529.40062311 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.1 total cpu time spent up to now is 99.3 secs total energy = -529.40062311 Ry Harris-Foulkes estimate = -529.40062311 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13803 PWs) bands (ev): -69.9476 -69.9476 -69.9426 -69.9426 -39.7311 -39.7311 -39.7098 -39.7098 -38.5905 -38.5905 -38.5557 -38.5557 -38.4421 -38.4421 -38.4380 -38.4380 -13.1847 -13.1847 -12.9598 -12.9598 -2.6882 -2.6882 -2.1579 -2.1579 -1.7881 -1.7881 -1.2951 -1.2951 -0.5408 -0.5408 -0.4953 -0.4953 -0.0093 -0.0093 0.1749 0.1749 4.7933 4.7933 5.7926 5.7926 6.0949 6.0949 6.1757 6.1757 6.4836 6.4836 6.6216 6.6216 7.0834 7.0834 7.9368 7.9368 8.3911 8.3911 8.4131 8.4131 8.6714 8.6714 8.7530 8.7530 8.8031 8.8031 9.1589 9.1589 9.6715 9.6715 9.7272 9.7272 10.2839 10.2839 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 0.1069 0.1069 0.0232 0.0232 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 0.1695 ( 13799 PWs) bands (ev): -69.9487 -69.9487 -69.9413 -69.9413 -39.7311 -39.7311 -39.7099 -39.7099 -38.5905 -38.5905 -38.5558 -38.5558 -38.4420 -38.4420 -38.4381 -38.4381 -13.1839 -13.1839 -12.9607 -12.9607 -2.6959 -2.6959 -2.2153 -2.2153 -1.6669 -1.6669 -1.3344 -1.3344 -0.5721 -0.5721 -0.4957 -0.4957 -0.0087 -0.0087 0.2201 0.2201 4.7092 4.7092 5.6116 5.6116 6.0819 6.0819 6.1707 6.1707 6.4801 6.4801 6.6220 6.6220 7.0836 7.0836 8.0088 8.0088 8.1940 8.1940 8.6664 8.6664 8.7575 8.7575 8.8153 8.8153 8.9322 8.9322 9.1602 9.1602 9.3724 9.3724 10.3064 10.3064 10.3989 10.3989 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 0.0000 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 ( 13788 PWs) bands (ev): -69.9482 -69.9482 -69.9405 -69.9405 -39.7297 -39.7297 -39.7113 -39.7113 -38.5882 -38.5882 -38.5582 -38.5582 -38.4418 -38.4418 -38.4383 -38.4383 -13.1576 -13.1576 -12.9617 -12.9617 -2.6345 -2.6345 -2.2566 -2.2566 -1.8710 -1.8710 -1.2637 -1.2637 -0.6176 -0.6176 -0.4358 -0.4358 0.0349 0.0349 0.1018 0.1018 4.9968 4.9968 5.8077 5.8077 5.9320 5.9320 6.1178 6.1178 6.2572 6.2572 6.4968 6.4968 7.1857 7.1857 8.0619 8.0619 8.3272 8.3272 8.3636 8.3636 8.5517 8.5517 8.6227 8.6227 8.9228 8.9228 9.2834 9.2834 9.3670 9.3670 9.9487 9.9487 10.1143 10.1143 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 0.9291 0.9291 0.4751 0.4751 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 0.1695 ( 13800 PWs) bands (ev): -69.9482 -69.9482 -69.9415 -69.9415 -39.7297 -39.7297 -39.7113 -39.7113 -38.5882 -38.5882 -38.5582 -38.5582 -38.4418 -38.4418 -38.4384 -38.4384 -13.1568 -13.1568 -12.9625 -12.9625 -2.7062 -2.7062 -2.1555 -2.1555 -1.8714 -1.8714 -1.2668 -1.2668 -0.6460 -0.6460 -0.4654 -0.4654 0.0467 0.0467 0.1503 0.1503 4.8718 4.8718 5.5974 5.5974 6.0217 6.0217 6.1333 6.1333 6.2617 6.2617 6.4802 6.4802 7.1851 7.1851 8.0984 8.0984 8.2075 8.2075 8.5140 8.5140 8.5628 8.5628 8.6319 8.6319 9.1886 9.1886 9.2751 9.2751 9.3397 9.3397 10.1643 10.1643 10.2107 10.2107 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 0.0000 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 0.3333-0.0000 ( 13818 PWs) bands (ev): -69.9477 -69.9477 -69.9427 -69.9427 -39.7258 -39.7258 -39.7153 -39.7153 -38.5820 -38.5820 -38.5647 -38.5647 -38.4411 -38.4411 -38.4392 -38.4392 -13.0913 -13.0913 -12.9770 -12.9770 -2.6259 -2.6259 -2.4470 -2.4470 -1.8589 -1.8589 -1.2783 -1.2783 -0.6471 -0.6471 -0.3259 -0.3259 -0.1087 -0.1087 0.1003 0.1003 5.1451 5.1451 5.4539 5.4539 5.9139 5.9139 6.0827 6.0827 6.2969 6.2969 6.3515 6.3515 7.4593 7.4593 7.9688 7.9688 8.1688 8.1688 8.2518 8.2518 8.2770 8.2770 8.3129 8.3129 9.0009 9.0009 9.2422 9.2422 9.4673 9.4673 9.7710 9.7710 10.1001 10.1001 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 0.9997 0.9997 0.9981 0.9981 0.9739 0.9739 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 0.1695 ( 13827 PWs) bands (ev): -69.9473 -69.9473 -69.9439 -69.9439 -39.7259 -39.7259 -39.7152 -39.7152 -38.5820 -38.5820 -38.5647 -38.5647 -38.4412 -38.4412 -38.4391 -38.4391 -13.0909 -13.0909 -12.9774 -12.9774 -2.7305 -2.7305 -2.3574 -2.3574 -1.8229 -1.8229 -1.2553 -1.2553 -0.6505 -0.6505 -0.3606 -0.3606 -0.0873 -0.0873 0.0893 0.0893 5.0663 5.0663 5.2564 5.2564 6.0064 6.0064 6.1095 6.1095 6.2777 6.2777 6.3407 6.3407 7.4590 7.4590 8.0409 8.0409 8.1627 8.1627 8.2544 8.2544 8.2831 8.2831 8.3144 8.3144 9.1047 9.1047 9.3797 9.3797 9.4980 9.4980 9.8044 9.8044 10.2484 10.2484 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 0.9996 0.9996 0.9970 0.9970 0.9711 0.9711 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 ( 13796 PWs) bands (ev): -69.9443 -69.9443 -69.9443 -69.9443 -39.7206 -39.7206 -39.7206 -39.7206 -38.5734 -38.5734 -38.5734 -38.5734 -38.4402 -38.4402 -38.4402 -38.4402 -13.0212 -13.0212 -13.0212 -13.0212 -2.6184 -2.6184 -2.6184 -2.6184 -1.5399 -1.5399 -1.5399 -1.5399 -0.4879 -0.4879 -0.4879 -0.4879 -0.0042 -0.0042 -0.0042 -0.0042 5.1264 5.1264 5.1264 5.1264 6.1418 6.1418 6.1418 6.1418 6.3576 6.3576 6.3576 6.3576 7.8413 7.8413 7.8413 7.8413 7.9752 7.9752 7.9752 7.9752 8.1665 8.1665 8.1665 8.1665 9.0056 9.0056 9.0056 9.0056 9.5847 9.5847 9.5847 9.5847 10.6544 10.6544 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 0.1695 ( 13786 PWs) bands (ev): -69.9441 -69.9441 -69.9441 -69.9441 -39.7206 -39.7206 -39.7206 -39.7206 -38.5734 -38.5734 -38.5734 -38.5734 -38.4401 -38.4401 -38.4401 -38.4401 -13.0212 -13.0212 -13.0212 -13.0212 -2.6456 -2.6456 -2.6456 -2.6456 -1.4884 -1.4884 -1.4884 -1.4884 -0.4439 -0.4439 -0.4439 -0.4439 -0.0698 -0.0698 -0.0698 -0.0698 5.0550 5.0550 5.0550 5.0550 6.1421 6.1421 6.1421 6.1421 6.3281 6.3281 6.3281 6.3281 7.8489 7.8489 7.8489 7.8489 8.0338 8.0338 8.0338 8.0338 8.1621 8.1621 8.1621 8.1621 9.1942 9.1942 9.1942 9.1942 9.5026 9.5026 9.5026 9.5026 10.5192 10.5192 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 ( 13783 PWs) bands (ev): -69.9469 -69.9469 -69.9413 -69.9413 -39.7285 -39.7285 -39.7126 -39.7126 -38.5863 -38.5863 -38.5603 -38.5603 -38.4416 -38.4416 -38.4385 -38.4385 -13.1325 -13.1325 -12.9619 -12.9619 -2.5821 -2.5821 -2.2621 -2.2621 -1.9231 -1.9231 -1.3197 -1.3197 -0.7143 -0.7143 -0.3459 -0.3459 -0.0495 -0.0495 0.0818 0.0818 5.0464 5.0464 5.8138 5.8138 5.8942 5.8942 5.9854 5.9854 6.2100 6.2100 6.4759 6.4759 7.2523 7.2523 8.1315 8.1315 8.1554 8.1554 8.2860 8.2860 8.4632 8.4632 8.5114 8.5114 9.0487 9.0487 9.2991 9.2991 9.5503 9.5503 9.5684 9.5684 10.2041 10.2041 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 0.9963 0.9963 0.0006 0.0006 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 = 0.1667 0.1667 0.1695 ( 13797 PWs) bands (ev): -69.9475 -69.9475 -69.9417 -69.9417 -39.7285 -39.7285 -39.7126 -39.7126 -38.5863 -38.5863 -38.5603 -38.5603 -38.4416 -38.4416 -38.4385 -38.4385 -13.1318 -13.1318 -12.9626 -12.9626 -2.6727 -2.6727 -2.1249 -2.1249 -1.9506 -1.9506 -1.3019 -1.3019 -0.7266 -0.7266 -0.3983 -0.3983 -0.0295 -0.0295 0.1105 0.1105 4.9241 4.9241 5.7544 5.7544 5.8874 5.8874 5.9871 5.9871 6.1889 6.1889 6.4541 6.4541 7.2596 7.2596 8.1224 8.1224 8.1658 8.1658 8.3510 8.3510 8.4638 8.4638 8.5192 8.5192 9.2285 9.2285 9.3060 9.3060 9.4721 9.4721 9.6737 9.6737 10.3770 10.3770 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 0.6954 0.6954 0.0006 0.0006 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 = 0.1667 0.3333-0.0000 ( 13830 PWs) bands (ev): -69.9472 -69.9472 -69.9440 -69.9440 -39.7252 -39.7252 -39.7160 -39.7160 -38.5810 -38.5810 -38.5661 -38.5661 -38.4409 -38.4409 -38.4391 -38.4391 -13.0719 -13.0719 -12.9724 -12.9724 -2.5414 -2.5414 -2.3752 -2.3752 -1.8574 -1.8574 -1.3782 -1.3782 -0.7726 -0.7726 -0.3345 -0.3345 -0.1558 -0.1558 -0.0157 -0.0157 5.0018 5.0018 5.3539 5.3539 6.0450 6.0450 6.1661 6.1661 6.2529 6.2529 6.3490 6.3490 7.4566 7.4566 7.8588 7.8588 8.0625 8.0625 8.0841 8.0841 8.2889 8.2889 8.3806 8.3806 8.9500 8.9500 9.0816 9.0816 9.5040 9.5040 9.7156 9.7156 10.5073 10.5073 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 0.9954 0.9954 0.2054 0.2054 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 0.1695 ( 13826 PWs) bands (ev): -69.9469 -69.9469 -69.9441 -69.9441 -39.7252 -39.7252 -39.7160 -39.7160 -38.5810 -38.5810 -38.5660 -38.5660 -38.4409 -38.4409 -38.4391 -38.4391 -13.0715 -13.0715 -12.9727 -12.9727 -2.6285 -2.6285 -2.3115 -2.3115 -1.8341 -1.8341 -1.3461 -1.3461 -0.7603 -0.7603 -0.3366 -0.3366 -0.1591 -0.1591 -0.0382 -0.0382 4.8926 4.8926 5.2616 5.2616 6.0808 6.0808 6.1545 6.1545 6.2413 6.2413 6.3653 6.3653 7.4704 7.4704 7.9276 7.9276 8.0531 8.0531 8.1339 8.1339 8.2860 8.2860 8.3815 8.3815 9.0532 9.0532 9.1696 9.1696 9.4961 9.4961 9.6262 9.6262 10.5562 10.5562 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 0.9963 0.9963 0.1951 0.1951 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 ( 13854 PWs) bands (ev): -69.9463 -69.9463 -69.9463 -69.9463 -39.7207 -39.7207 -39.7207 -39.7207 -38.5737 -38.5737 -38.5737 -38.5737 -38.4400 -38.4400 -38.4400 -38.4400 -13.0095 -13.0095 -13.0094 -13.0094 -2.5228 -2.5228 -2.5130 -2.5130 -1.5772 -1.5772 -1.5635 -1.5635 -0.6618 -0.6618 -0.4917 -0.4917 -0.2244 -0.2244 -0.0234 -0.0234 5.0319 5.0319 5.0566 5.0566 6.1336 6.1336 6.1526 6.1526 6.3511 6.3511 6.4025 6.4025 7.6820 7.6820 7.7013 7.7013 7.9438 7.9438 7.9610 7.9610 8.2143 8.2143 8.2146 8.2146 8.8365 8.8365 8.8487 8.8487 9.6964 9.6964 9.7060 9.7060 10.5425 10.5425 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 = 0.1667-0.5000 0.1695 ( 13822 PWs) bands (ev): -69.9453 -69.9453 -69.9453 -69.9453 -39.7207 -39.7207 -39.7207 -39.7207 -38.5737 -38.5737 -38.5736 -38.5736 -38.4400 -38.4400 -38.4399 -38.4399 -13.0095 -13.0095 -13.0094 -13.0094 -2.5459 -2.5459 -2.5356 -2.5356 -1.5501 -1.5501 -1.5270 -1.5270 -0.6158 -0.6158 -0.4493 -0.4493 -0.2692 -0.2692 -0.0658 -0.0658 4.9127 4.9127 4.9150 4.9150 6.2159 6.2159 6.2409 6.2409 6.3373 6.3373 6.3692 6.3692 7.7124 7.7124 7.7182 7.7182 7.9956 7.9956 8.0018 8.0018 8.2183 8.2183 8.2226 8.2226 8.9593 8.9593 8.9865 8.9865 9.6158 9.6158 9.6274 9.6274 10.5209 10.5209 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 = 0.3333 0.3333-0.0000 ( 13837 PWs) bands (ev): -69.9469 -69.9469 -69.9448 -69.9448 -39.7234 -39.7234 -39.7181 -39.7181 -38.5782 -38.5782 -38.5696 -38.5696 -38.4402 -38.4402 -38.4392 -38.4392 -13.0269 -13.0269 -12.9689 -12.9689 -2.3736 -2.3736 -2.2589 -2.2589 -1.8329 -1.8329 -1.5431 -1.5431 -0.8614 -0.8614 -0.4757 -0.4757 -0.3529 -0.3529 -0.1735 -0.1735 4.8118 4.8118 4.9927 4.9927 6.2029 6.2029 6.2664 6.2664 6.2929 6.2929 6.4321 6.4321 7.5350 7.5350 7.6707 7.6707 7.8372 7.8372 7.8627 7.8627 8.2735 8.2735 8.4569 8.4569 8.7163 8.7163 8.9735 8.9735 9.3532 9.3532 9.5954 9.5954 10.6797 10.6797 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 0.9985 0.9985 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 = 0.3333 0.3333 0.1695 ( 13815 PWs) bands (ev): -69.9461 -69.9461 -69.9439 -69.9439 -39.7234 -39.7234 -39.7181 -39.7181 -38.5782 -38.5782 -38.5696 -38.5696 -38.4402 -38.4402 -38.4391 -38.4391 -13.0267 -13.0267 -12.9691 -12.9691 -2.4066 -2.4066 -2.2588 -2.2588 -1.8417 -1.8417 -1.4951 -1.4951 -0.8287 -0.8287 -0.4842 -0.4842 -0.3359 -0.3359 -0.2011 -0.2011 4.6711 4.6711 5.0445 5.0445 6.1342 6.1342 6.2641 6.2641 6.3231 6.3231 6.3719 6.3719 7.5454 7.5454 7.7835 7.7835 7.8695 7.8695 7.9068 7.9068 8.2614 8.2614 8.4659 8.4659 8.7030 8.7030 8.9504 8.9504 9.3604 9.3604 9.5294 9.5294 10.7361 10.7361 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 0.9994 0.9994 0.0005 0.0005 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 ( 13840 PWs) bands (ev): -69.9460 -69.9460 -69.9460 -69.9460 -39.7209 -39.7209 -39.7208 -39.7208 -38.5741 -38.5741 -38.5741 -38.5741 -38.4396 -38.4396 -38.4395 -38.4395 -12.9857 -12.9857 -12.9856 -12.9856 -2.2914 -2.2914 -2.2701 -2.2701 -1.6784 -1.6784 -1.6518 -1.6518 -0.8372 -0.8372 -0.6452 -0.6452 -0.4631 -0.4631 -0.2423 -0.2423 4.7721 4.7721 4.7856 4.7856 6.2037 6.2037 6.2696 6.2696 6.3775 6.3775 6.4850 6.4850 7.6131 7.6131 7.6361 7.6361 7.7472 7.7472 7.7511 7.7511 8.3186 8.3186 8.3490 8.3490 8.6811 8.6811 8.6912 8.6912 9.4270 9.4270 9.4419 9.4419 11.0193 11.0193 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 0.9609 0.9609 0.7246 0.7246 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 0.1695 ( 13818 PWs) bands (ev): -69.9451 -69.9451 -69.9451 -69.9451 -39.7209 -39.7209 -39.7208 -39.7208 -38.5741 -38.5741 -38.5741 -38.5741 -38.4395 -38.4395 -38.4395 -38.4395 -12.9857 -12.9857 -12.9856 -12.9856 -2.3034 -2.3034 -2.2795 -2.2795 -1.6848 -1.6848 -1.6428 -1.6428 -0.7963 -0.7963 -0.6532 -0.6532 -0.4397 -0.4397 -0.2577 -0.2577 4.7387 4.7387 4.7450 4.7450 6.2184 6.2184 6.2326 6.2326 6.3512 6.3512 6.3988 6.3988 7.6518 7.6518 7.6584 7.6584 7.8045 7.8045 7.8130 7.8130 8.3102 8.3102 8.3345 8.3345 8.6774 8.6774 8.6996 8.6996 9.4208 9.4208 9.4347 9.4347 10.9854 10.9854 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 0.9786 0.9786 0.8843 0.8843 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 ( 13824 PWs) bands (ev): -69.9454 -69.9454 -69.9454 -69.9454 -39.7210 -39.7210 -39.7210 -39.7210 -38.5743 -38.5743 -38.5743 -38.5743 -38.4393 -38.4393 -38.4393 -38.4393 -12.9736 -12.9736 -12.9736 -12.9736 -2.1437 -2.1437 -2.1437 -2.1437 -1.7037 -1.7037 -1.7037 -1.7037 -0.8792 -0.8792 -0.8792 -0.8792 -0.4279 -0.4279 -0.4279 -0.4279 4.6348 4.6348 4.6348 4.6348 6.2803 6.2803 6.2803 6.2803 6.4551 6.4551 6.4551 6.4551 7.6586 7.6586 7.6586 7.6586 7.6733 7.6733 7.6733 7.6733 8.4196 8.4196 8.4196 8.4196 8.5170 8.5170 8.5170 8.5170 9.3505 9.3505 9.3505 9.3505 11.0498 11.0498 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 0.0145 0.0145 0.0145 0.0145 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 0.1695 ( 13840 PWs) bands (ev): -69.9459 -69.9459 -69.9459 -69.9459 -39.7210 -39.7210 -39.7210 -39.7210 -38.5743 -38.5743 -38.5743 -38.5743 -38.4393 -38.4393 -38.4393 -38.4393 -12.9736 -12.9736 -12.9736 -12.9736 -2.1465 -2.1465 -2.1465 -2.1465 -1.7095 -1.7095 -1.7095 -1.7095 -0.8727 -0.8727 -0.8727 -0.8727 -0.4199 -0.4199 -0.4199 -0.4199 4.7041 4.7041 4.7041 4.7041 6.1646 6.1646 6.1646 6.1646 6.3459 6.3459 6.3459 6.3459 7.6910 7.6910 7.6910 7.6910 7.7069 7.7069 7.7069 7.7069 8.3518 8.3518 8.3518 8.3518 8.5135 8.5135 8.5135 8.5135 9.3597 9.3597 9.3597 9.3597 11.3111 11.3111 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 0.6821 0.6821 0.6821 0.6821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3622 ev ! total energy = -529.40062311 Ry Harris-Foulkes estimate = -529.40062311 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -441.46023346 Ry hartree contribution = 238.40458781 Ry xc contribution = -80.78075872 Ry ewald contribution = -245.56360388 Ry smearing contrib. (-TS) = -0.00061486 Ry convergence has been achieved in 15 iterations Writing output data file CsMnAs.save init_run : 2.07s CPU 2.16s WALL ( 1 calls) electrons : 98.08s CPU 101.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 84.70s CPU 88.15s WALL ( 15 calls) sum_band : 10.12s CPU 10.26s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.07s WALL ( 16 calls) newd : 3.26s CPU 3.27s WALL ( 16 calls) mix_rho : 0.11s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.62s WALL ( 620 calls) cegterg : 74.33s CPU 77.37s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.17s WALL ( 300 calls) addusdens : 0.10s CPU 0.12s WALL ( 15 calls) Called by *egterg: h_psi : 49.63s CPU 50.18s WALL ( 1379 calls) s_psi : 2.72s CPU 2.68s WALL ( 1379 calls) g_psi : 0.22s CPU 0.17s WALL ( 1059 calls) cdiaghg : 11.92s CPU 12.16s WALL ( 1359 calls) cegterg:over : 3.88s CPU 3.89s WALL ( 1059 calls) cegterg:upda : 3.80s CPU 3.79s WALL ( 1059 calls) cegterg:last : 1.15s CPU 1.19s WALL ( 300 calls) cdiaghg:chol : 0.70s CPU 0.71s WALL ( 1359 calls) cdiaghg:inve : 0.50s CPU 0.46s WALL ( 1359 calls) cdiaghg:para : 0.87s CPU 0.82s WALL ( 2718 calls) Called by h_psi: h_psi:vloc : 40.08s CPU 40.61s WALL ( 1379 calls) h_psi:vnl : 9.33s CPU 9.33s WALL ( 1379 calls) add_vuspsi : 5.35s CPU 5.28s WALL ( 1379 calls) General routines calbec : 5.48s CPU 5.48s WALL ( 1679 calls) fft : 0.11s CPU 0.10s WALL ( 300 calls) fftw : 45.10s CPU 45.63s WALL ( 265932 calls) Parallel routines fft_scatter : 16.55s CPU 16.70s WALL ( 266232 calls) PWSCF : 1m43.63s CPU 1m49.29s WALL This run was terminated on: 20:37:15 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=