Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:21:30 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 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 59 59 16 3357 3357 488 Max 60 60 17 3362 3362 495 Sum 2129 2129 593 120893 120893 17653 bravais-lattice index = 14 lattice parameter (alat) = 8.0710 a.u. unit-cell volume = 857.1406 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.071020 celldm(2)= 1.000000 celldm(3)= 1.630297 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 1.630297 ) 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 0.613385 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1533463), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3066925), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1533463), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3066925), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1533463), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3066925), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1533463), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3066925), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1533463), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3066925), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1533463), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3066925), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1533463), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3066925), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1533463), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3066925), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1533463), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3066925), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1533463), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3066925), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 120893 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 854, 56) NL pseudopotentials 1.07 Mb ( 427, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3362) G-vector shells 0.01 Mb ( 1609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.92 Mb ( 854, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.28 Mb ( 164, 2, 56) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 45.98857, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 13.7 secs total energy = -479.12809115 Ry Harris-Foulkes estimate = -479.47143526 Ry estimated scf accuracy < 0.46466389 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.2 secs total energy = -478.01393835 Ry Harris-Foulkes estimate = -480.23752346 Ry estimated scf accuracy < 14.40858606 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.1 total cpu time spent up to now is 33.4 secs total energy = -479.28047601 Ry Harris-Foulkes estimate = -479.46551110 Ry estimated scf accuracy < 1.01999092 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.1 total cpu time spent up to now is 40.6 secs total energy = -479.35749533 Ry Harris-Foulkes estimate = -479.36636198 Ry estimated scf accuracy < 0.05170645 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.6 total cpu time spent up to now is 47.8 secs total energy = -479.36079935 Ry Harris-Foulkes estimate = -479.36190788 Ry estimated scf accuracy < 0.00581644 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.5 total cpu time spent up to now is 55.9 secs total energy = -479.36176455 Ry Harris-Foulkes estimate = -479.36182087 Ry estimated scf accuracy < 0.00020517 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 2.7 total cpu time spent up to now is 63.2 secs total energy = -479.36178396 Ry Harris-Foulkes estimate = -479.36180298 Ry estimated scf accuracy < 0.00008311 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -479.36178961 Ry Harris-Foulkes estimate = -479.36179133 Ry estimated scf accuracy < 0.00001056 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 77.6 secs total energy = -479.36179116 Ry Harris-Foulkes estimate = -479.36179122 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 3.6 total cpu time spent up to now is 86.4 secs total energy = -479.36179124 Ry Harris-Foulkes estimate = -479.36179126 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 2.5 total cpu time spent up to now is 94.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15067 PWs) bands (ev): -71.5446 -71.5446 -71.5362 -71.5362 -41.2905 -41.2905 -41.2602 -41.2602 -40.2554 -40.2554 -40.2408 -40.2408 -40.1355 -40.1355 -40.0827 -40.0827 -40.0470 -40.0470 -40.0396 -40.0396 -3.6395 -3.6395 -2.6254 -2.6254 2.0350 2.0350 3.8574 3.8574 4.3702 4.3702 4.5214 4.5214 4.6934 4.6934 4.9909 4.9909 5.0806 5.0806 6.0008 6.0008 6.1986 6.1986 6.7462 6.7462 6.7941 6.7941 6.8835 6.8835 7.3488 7.3488 7.3879 7.3879 8.7473 8.7473 9.0258 9.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1533 ( 15059 PWs) bands (ev): -71.5447 -71.5447 -71.5362 -71.5362 -41.2905 -41.2905 -41.2602 -41.2602 -40.2554 -40.2554 -40.2408 -40.2408 -40.1355 -40.1355 -40.0827 -40.0827 -40.0469 -40.0469 -40.0395 -40.0395 -3.5501 -3.5501 -2.7761 -2.7761 2.3437 2.3437 3.6377 3.6377 4.2069 4.2069 4.3819 4.3819 4.9406 4.9406 5.0781 5.0781 5.2307 5.2307 6.0942 6.0942 6.1871 6.1871 6.8110 6.8110 6.8470 6.8470 6.9049 6.9049 6.9055 6.9055 7.3832 7.3832 8.0664 8.0664 8.2327 8.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000-0.3067 ( 15114 PWs) bands (ev): -71.5447 -71.5447 -71.5364 -71.5364 -41.2906 -41.2906 -41.2602 -41.2602 -40.2554 -40.2554 -40.2408 -40.2408 -40.1356 -40.1356 -40.0827 -40.0827 -40.0470 -40.0470 -40.0396 -40.0396 -3.4121 -3.4121 -2.9719 -2.9719 2.9945 2.9945 3.0671 3.0671 4.1110 4.1110 4.2934 4.2934 5.0787 5.0787 5.1289 5.1289 5.4288 5.4288 6.1748 6.1748 6.3165 6.3165 6.4611 6.4611 6.8688 6.8688 6.9717 6.9717 7.0777 7.0777 7.3790 7.3790 7.5061 7.5061 7.6009 7.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9768 0.9768 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 ( 15100 PWs) bands (ev): -71.5444 -71.5444 -71.5366 -71.5366 -41.2890 -41.2890 -41.2618 -41.2618 -40.2547 -40.2547 -40.2415 -40.2415 -40.1330 -40.1330 -40.0855 -40.0855 -40.0466 -40.0466 -40.0400 -40.0400 -3.5346 -3.5346 -2.5912 -2.5912 2.1692 2.1692 3.8360 3.8360 4.1542 4.1542 4.3115 4.3115 4.4953 4.4953 4.8853 4.8853 5.1630 5.1630 6.0054 6.0054 6.2402 6.2402 6.3932 6.3932 6.7231 6.7231 6.7957 6.7957 7.3199 7.3199 7.5753 7.5753 7.9262 7.9262 8.8285 8.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.1533 ( 15122 PWs) bands (ev): -71.5444 -71.5444 -71.5367 -71.5367 -41.2891 -41.2891 -41.2618 -41.2618 -40.2547 -40.2547 -40.2415 -40.2415 -40.1330 -40.1330 -40.0855 -40.0855 -40.0466 -40.0466 -40.0400 -40.0400 -3.4486 -3.4486 -2.7289 -2.7289 2.4249 2.4249 3.5890 3.5890 4.0056 4.0056 4.3608 4.3608 4.6016 4.6016 5.0838 5.0838 5.1688 5.1688 6.0688 6.0688 6.2267 6.2267 6.3904 6.3904 6.7618 6.7618 6.8033 6.8033 7.1605 7.1605 7.3587 7.3587 7.9091 7.9091 8.2619 8.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.1429-0.3067 ( 15162 PWs) bands (ev): -71.5445 -71.5445 -71.5368 -71.5368 -41.2891 -41.2891 -41.2618 -41.2618 -40.2547 -40.2547 -40.2415 -40.2415 -40.1331 -40.1331 -40.0855 -40.0855 -40.0467 -40.0467 -40.0400 -40.0400 -3.3153 -3.3153 -2.9114 -2.9114 2.9734 2.9734 3.0402 3.0402 3.9755 3.9755 4.2831 4.2831 4.7791 4.7791 5.1538 5.1538 5.2595 5.2595 6.1347 6.1347 6.1922 6.1922 6.4788 6.4788 6.7798 6.7798 6.8566 6.8566 6.9962 6.9962 7.4539 7.4539 7.5552 7.5552 7.6332 7.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9199 0.9199 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 ( 15132 PWs) bands (ev): -71.5431 -71.5431 -71.5380 -71.5380 -41.2849 -41.2849 -41.2660 -41.2660 -40.2526 -40.2526 -40.2435 -40.2435 -40.1260 -40.1260 -40.0930 -40.0930 -40.0457 -40.0457 -40.0411 -40.0411 -3.2500 -3.2500 -2.5419 -2.5419 2.5453 2.5453 3.2762 3.2762 3.4904 3.4904 4.0351 4.0351 4.5666 4.5666 4.8638 4.8638 5.4004 5.4004 5.9789 5.9789 6.0362 6.0362 6.3653 6.3653 6.5106 6.5106 6.5641 6.5641 7.1671 7.1671 7.2251 7.2251 7.3738 7.3738 8.6042 8.6042 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 0.5263 0.5263 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1533 ( 15115 PWs) bands (ev): -71.5432 -71.5432 -71.5379 -71.5379 -41.2849 -41.2849 -41.2660 -41.2660 -40.2526 -40.2526 -40.2435 -40.2435 -40.1260 -40.1260 -40.0930 -40.0930 -40.0457 -40.0457 -40.0411 -40.0411 -3.1778 -3.1778 -2.6372 -2.6372 2.5144 2.5144 3.1418 3.1418 3.5986 3.5986 4.1989 4.1989 4.4839 4.4839 4.9818 4.9818 5.3929 5.3929 5.9562 5.9562 6.0292 6.0292 6.3935 6.3935 6.5184 6.5184 6.5656 6.5656 6.9923 6.9923 7.4782 7.4782 7.7362 7.7362 8.3391 8.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3850 0.3850 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3067 ( 15118 PWs) bands (ev): -71.5432 -71.5432 -71.5379 -71.5379 -41.2849 -41.2849 -41.2660 -41.2660 -40.2526 -40.2526 -40.2435 -40.2435 -40.1260 -40.1260 -40.0930 -40.0930 -40.0457 -40.0457 -40.0411 -40.0411 -3.0657 -3.0657 -2.7723 -2.7723 2.6499 2.6499 2.7596 2.7596 3.9097 3.9097 4.2497 4.2497 4.4335 4.4335 5.0739 5.0739 5.3820 5.3820 5.9475 5.9475 5.9985 5.9985 6.4303 6.4303 6.5266 6.5266 6.5690 6.5690 7.3016 7.3016 7.4670 7.4670 7.8105 7.8105 7.8528 7.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.2554 0.2554 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 15116 PWs) bands (ev): -71.5414 -71.5414 -71.5396 -71.5396 -41.2789 -41.2789 -41.2721 -41.2721 -40.2496 -40.2496 -40.2464 -40.2464 -40.1156 -40.1156 -40.1038 -40.1038 -40.0443 -40.0443 -40.0427 -40.0427 -2.8869 -2.8869 -2.6140 -2.6140 2.7382 2.7382 2.8716 2.8716 3.2010 3.2010 3.7418 3.7418 4.6813 4.6813 4.7964 4.7964 5.7448 5.7448 5.9454 5.9454 6.0331 6.0331 6.1585 6.1585 6.2639 6.2639 6.3012 6.3012 6.8692 6.8692 6.9169 6.9169 7.7009 7.7009 8.1877 8.1877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1533 ( 15112 PWs) bands (ev): -71.5414 -71.5414 -71.5396 -71.5396 -41.2789 -41.2789 -41.2721 -41.2721 -40.2496 -40.2496 -40.2464 -40.2464 -40.1156 -40.1156 -40.1038 -40.1038 -40.0443 -40.0443 -40.0427 -40.0427 -2.8498 -2.8498 -2.6408 -2.6408 2.3777 2.3777 2.5594 2.5594 3.7137 3.7137 4.0413 4.0413 4.6502 4.6502 4.8304 4.8304 5.7368 5.7368 5.9274 5.9274 5.9958 5.9958 6.1512 6.1512 6.2547 6.2547 6.2973 6.2973 7.0442 7.0442 7.3116 7.3116 7.8100 7.8100 8.1765 8.1765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3067 ( 15078 PWs) bands (ev): -71.5413 -71.5413 -71.5396 -71.5396 -41.2789 -41.2789 -41.2721 -41.2721 -40.2496 -40.2496 -40.2464 -40.2464 -40.1156 -40.1156 -40.1038 -40.1038 -40.0443 -40.0443 -40.0426 -40.0426 -2.7952 -2.7952 -2.6851 -2.6851 2.2435 2.2435 2.2929 2.2929 4.1061 4.1061 4.1834 4.1834 4.6309 4.6309 4.8562 4.8562 5.7291 5.7291 5.9092 5.9092 5.9611 5.9611 6.1457 6.1457 6.2488 6.2488 6.2960 6.2960 7.5928 7.5928 7.6193 7.6193 8.0302 8.0302 8.0686 8.0686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 15101 PWs) bands (ev): -71.5440 -71.5440 -71.5370 -71.5370 -41.2877 -41.2877 -41.2632 -41.2632 -40.2540 -40.2540 -40.2421 -40.2421 -40.1309 -40.1309 -40.0882 -40.0882 -40.0462 -40.0462 -40.0401 -40.0401 -3.4318 -3.4318 -2.5542 -2.5542 2.2997 2.2997 3.8405 3.8405 4.0460 4.0460 4.1505 4.1505 4.4468 4.4468 4.5754 4.5754 5.2186 5.2186 5.9958 5.9958 6.0718 6.0718 6.2847 6.2847 6.6579 6.6579 6.7318 6.7318 7.3169 7.3169 7.6717 7.6717 7.9138 7.9138 7.9955 7.9955 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 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 0.1533 ( 15119 PWs) bands (ev): -71.5440 -71.5440 -71.5371 -71.5371 -41.2878 -41.2878 -41.2632 -41.2632 -40.2540 -40.2540 -40.2422 -40.2422 -40.1309 -40.1309 -40.0882 -40.0882 -40.0462 -40.0462 -40.0401 -40.0401 -3.3492 -3.3492 -2.6803 -2.6803 2.5103 2.5103 3.5462 3.5462 3.9756 3.9756 4.1949 4.1949 4.4512 4.4512 4.8843 4.8843 5.2171 5.2171 6.0611 6.0611 6.0876 6.0876 6.2807 6.2807 6.6628 6.6628 6.7303 6.7303 7.2194 7.2194 7.2820 7.2820 7.6892 7.6892 8.2364 8.2364 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 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 0.1429-0.3067 ( 15156 PWs) bands (ev): -71.5441 -71.5441 -71.5371 -71.5371 -41.2878 -41.2878 -41.2632 -41.2632 -40.2540 -40.2540 -40.2422 -40.2422 -40.1309 -40.1309 -40.0882 -40.0882 -40.0462 -40.0462 -40.0401 -40.0401 -3.2208 -3.2208 -2.8506 -2.8506 2.9542 2.9542 3.0581 3.0581 3.9550 3.9550 4.1977 4.1977 4.4768 4.4768 5.1388 5.1388 5.2028 5.2028 6.0828 6.0828 6.2286 6.2286 6.2767 6.2767 6.6703 6.6703 6.7282 6.7282 7.0710 7.0710 7.2096 7.2096 7.5536 7.5536 7.7564 7.7564 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 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 ( 15132 PWs) bands (ev): -71.5429 -71.5429 -71.5382 -71.5382 -41.2841 -41.2841 -41.2671 -41.2671 -40.2521 -40.2521 -40.2439 -40.2439 -40.1248 -40.1248 -40.0954 -40.0954 -40.0451 -40.0451 -40.0407 -40.0407 -3.1543 -3.1543 -2.4955 -2.4955 2.6603 2.6603 3.3238 3.3238 3.4435 3.4435 4.0507 4.0507 4.4736 4.4736 4.5215 4.5215 5.4103 5.4103 5.7964 5.7964 5.9866 5.9866 6.1983 6.1983 6.5137 6.5137 6.5550 6.5550 7.2117 7.2117 7.2241 7.2241 7.4403 7.4403 7.9316 7.9316 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 0.4697 0.4697 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1533 ( 15118 PWs) bands (ev): -71.5429 -71.5429 -71.5382 -71.5382 -41.2841 -41.2841 -41.2671 -41.2671 -40.2521 -40.2521 -40.2439 -40.2439 -40.1248 -40.1248 -40.0954 -40.0954 -40.0451 -40.0451 -40.0407 -40.0407 -3.0854 -3.0854 -2.5836 -2.5836 2.6152 2.6152 3.1588 3.1588 3.5996 3.5996 4.0946 4.0946 4.3906 4.3906 4.7525 4.7525 5.3962 5.3962 5.8211 5.8211 6.0034 6.0034 6.2086 6.2086 6.5180 6.5180 6.5546 6.5546 7.0029 7.0029 7.2219 7.2219 7.6991 7.6991 8.0410 8.0410 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 0.3930 0.3930 0.0418 0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3067 ( 15136 PWs) bands (ev): -71.5429 -71.5429 -71.5382 -71.5382 -41.2841 -41.2841 -41.2671 -41.2671 -40.2521 -40.2521 -40.2439 -40.2439 -40.1248 -40.1248 -40.0954 -40.0954 -40.0451 -40.0451 -40.0407 -40.0407 -2.9781 -2.9781 -2.7100 -2.7100 2.6832 2.6832 2.8680 2.8680 3.9202 3.9202 4.0372 4.0372 4.2736 4.2736 4.9787 4.9787 5.3699 5.3699 5.9166 5.9166 5.9530 5.9530 6.2307 6.2307 6.5204 6.5204 6.5532 6.5532 7.0768 7.0768 7.2277 7.2277 7.6723 7.6723 7.9372 7.9372 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 0.3511 0.3511 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 15132 PWs) bands (ev): -71.5414 -71.5414 -71.5397 -71.5397 -41.2787 -41.2787 -41.2726 -41.2726 -40.2494 -40.2494 -40.2465 -40.2465 -40.1158 -40.1158 -40.1053 -40.1053 -40.0435 -40.0435 -40.0418 -40.0418 -2.8045 -2.8045 -2.5506 -2.5506 2.7733 2.7733 2.8774 2.8774 3.2929 3.2929 3.8087 3.8087 4.5485 4.5485 4.5657 4.5657 5.6845 5.6845 5.7659 5.7659 5.9481 5.9481 6.0167 6.0167 6.3494 6.3494 6.4078 6.4078 6.8445 6.8445 6.8931 6.8931 7.5423 7.5423 7.7642 7.7642 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1533 ( 15131 PWs) bands (ev): -71.5414 -71.5414 -71.5397 -71.5397 -41.2787 -41.2787 -41.2726 -41.2726 -40.2494 -40.2494 -40.2465 -40.2465 -40.1158 -40.1158 -40.1053 -40.1053 -40.0434 -40.0434 -40.0419 -40.0419 -2.7698 -2.7698 -2.5759 -2.5759 2.4662 2.4662 2.6226 2.6226 3.7003 3.7003 4.0233 4.0233 4.5177 4.5177 4.6442 4.6442 5.6578 5.6578 5.7918 5.7918 5.9440 5.9440 6.0047 6.0047 6.3500 6.3500 6.4017 6.4017 6.9385 6.9385 7.0672 7.0672 7.7533 7.7533 7.8294 7.8294 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3067 ( 15124 PWs) bands (ev): -71.5414 -71.5414 -71.5397 -71.5397 -41.2787 -41.2787 -41.2726 -41.2726 -40.2494 -40.2494 -40.2465 -40.2465 -40.1158 -40.1158 -40.1053 -40.1053 -40.0435 -40.0435 -40.0418 -40.0418 -2.7182 -2.7182 -2.6181 -2.6181 2.3262 2.3262 2.4040 2.4040 3.9974 3.9974 4.1431 4.1431 4.4509 4.4509 4.7521 4.7521 5.6339 5.6339 5.8324 5.8324 5.9171 5.9171 6.0013 6.0013 6.3506 6.3506 6.3980 6.3980 7.1130 7.1130 7.2313 7.2313 7.9194 7.9194 8.0919 8.0919 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 15172 PWs) bands (ev): -71.5422 -71.5422 -71.5390 -71.5390 -41.2817 -41.2817 -41.2699 -41.2699 -40.2508 -40.2508 -40.2451 -40.2451 -40.1214 -40.1214 -40.1014 -40.1014 -40.0434 -40.0434 -40.0401 -40.0401 -2.9000 -2.9000 -2.4051 -2.4051 2.9232 2.9232 3.1571 3.1571 3.2745 3.2745 4.0242 4.0242 4.1130 4.1130 4.4080 4.4080 5.4871 5.4871 5.5893 5.5893 5.8669 5.8669 5.9023 5.9023 6.4684 6.4684 6.5651 6.5651 7.0531 7.0531 7.1782 7.1782 7.3675 7.3675 7.4694 7.4694 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 0.9611 0.9611 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1533 ( 15142 PWs) bands (ev): -71.5422 -71.5422 -71.5389 -71.5389 -41.2817 -41.2817 -41.2699 -41.2699 -40.2508 -40.2508 -40.2451 -40.2451 -40.1214 -40.1214 -40.1013 -40.1013 -40.0434 -40.0434 -40.0400 -40.0400 -2.8439 -2.8439 -2.4685 -2.4685 2.7732 2.7732 3.1266 3.1266 3.3033 3.3033 4.0271 4.0271 4.2243 4.2243 4.5073 4.5073 5.4337 5.4337 5.6523 5.6523 5.8910 5.8910 5.9142 5.9142 6.4686 6.4686 6.5641 6.5641 6.8855 6.8855 7.0363 7.0363 7.5215 7.5215 7.7921 7.7921 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 0.9604 0.9604 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3067 ( 15158 PWs) bands (ev): -71.5422 -71.5422 -71.5389 -71.5389 -41.2817 -41.2817 -41.2699 -41.2699 -40.2508 -40.2508 -40.2451 -40.2451 -40.1214 -40.1214 -40.1014 -40.1014 -40.0434 -40.0434 -40.0401 -40.0401 -2.7560 -2.7560 -2.5638 -2.5638 2.6537 2.6537 3.1017 3.1017 3.3868 3.3868 3.9878 3.9878 4.0931 4.0931 4.8217 4.8217 5.3695 5.3695 5.7727 5.7727 5.8566 5.8566 5.9231 5.9231 6.4684 6.4684 6.5622 6.5622 6.7899 6.7899 7.0788 7.0788 7.5942 7.5942 7.9997 7.9997 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 0.9611 0.9611 0.0244 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 15149 PWs) bands (ev): -71.5411 -71.5411 -71.5400 -71.5400 -41.2781 -41.2781 -41.2739 -41.2739 -40.2489 -40.2489 -40.2469 -40.2469 -40.1159 -40.1159 -40.1088 -40.1088 -40.0415 -40.0415 -40.0402 -40.0402 -2.5947 -2.5947 -2.4036 -2.4036 2.7451 2.7451 2.7858 2.7858 3.5368 3.5368 3.9331 3.9331 4.1900 4.1900 4.3467 4.3467 5.5878 5.5878 5.6171 5.6171 5.6985 5.6985 5.7329 5.7329 6.4088 6.4088 6.5448 6.5448 6.7888 6.7888 6.7968 6.7968 7.4092 7.4092 7.4420 7.4420 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 0.9995 0.9995 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1533 ( 15133 PWs) bands (ev): -71.5411 -71.5411 -71.5400 -71.5400 -41.2781 -41.2781 -41.2739 -41.2739 -40.2489 -40.2489 -40.2469 -40.2469 -40.1159 -40.1159 -40.1088 -40.1088 -40.0415 -40.0415 -40.0402 -40.0402 -2.5679 -2.5679 -2.4233 -2.4233 2.6158 2.6158 2.7242 2.7242 3.5442 3.5442 3.9418 3.9418 4.2801 4.2801 4.4061 4.4061 5.5130 5.5130 5.6417 5.6417 5.7279 5.7279 5.7864 5.7864 6.4070 6.4070 6.5276 6.5276 6.7437 6.7437 6.8168 6.8168 7.5588 7.5588 7.6302 7.6302 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 0.9996 0.9996 0.2417 0.2417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3067 ( 15158 PWs) bands (ev): -71.5412 -71.5412 -71.5400 -71.5400 -41.2781 -41.2781 -41.2739 -41.2739 -40.2490 -40.2490 -40.2469 -40.2469 -40.1159 -40.1159 -40.1088 -40.1088 -40.0415 -40.0415 -40.0402 -40.0402 -2.5276 -2.5276 -2.4565 -2.4565 2.5015 2.5015 2.6704 2.6704 3.5797 3.5797 3.9522 3.9522 4.2014 4.2014 4.5758 4.5758 5.4687 5.4687 5.6455 5.6455 5.7678 5.7678 5.8227 5.8227 6.4034 6.4034 6.5132 6.5132 6.7272 6.7272 6.8189 6.8189 7.6711 7.6711 7.8610 7.8610 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 0.9997 0.9997 0.4793 0.4793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 15176 PWs) bands (ev): -71.5408 -71.5408 -71.5404 -71.5404 -41.2770 -41.2770 -41.2755 -41.2755 -40.2482 -40.2482 -40.2475 -40.2475 -40.1149 -40.1149 -40.1125 -40.1125 -40.0398 -40.0398 -40.0393 -40.0393 -2.3747 -2.3747 -2.3006 -2.3006 2.5507 2.5507 2.5648 2.5648 3.8146 3.8146 3.9585 3.9585 4.1868 4.1868 4.2904 4.2904 5.4723 5.4723 5.4802 5.4802 5.6278 5.6278 5.7010 5.7010 6.3875 6.3875 6.5442 6.5442 6.6099 6.6099 6.6673 6.6673 7.3865 7.3865 7.4040 7.4040 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 0.9999 0.9999 0.0862 0.0862 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1533 ( 15164 PWs) bands (ev): -71.5408 -71.5408 -71.5403 -71.5403 -41.2770 -41.2770 -41.2755 -41.2755 -40.2483 -40.2483 -40.2475 -40.2475 -40.1149 -40.1149 -40.1125 -40.1125 -40.0398 -40.0398 -40.0393 -40.0393 -2.3630 -2.3630 -2.3075 -2.3075 2.5706 2.5706 2.6228 2.6228 3.6351 3.6351 3.9181 3.9181 4.1345 4.1345 4.2664 4.2664 5.4508 5.4508 5.5072 5.5072 5.6420 5.6420 5.6924 5.6924 6.3661 6.3661 6.4947 6.4947 6.6092 6.6092 6.6429 6.6429 7.5015 7.5015 7.5287 7.5287 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 0.7820 0.7820 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3067 ( 15124 PWs) bands (ev): -71.5407 -71.5407 -71.5403 -71.5403 -41.2770 -41.2770 -41.2755 -41.2755 -40.2482 -40.2482 -40.2475 -40.2475 -40.1149 -40.1149 -40.1124 -40.1124 -40.0397 -40.0397 -40.0392 -40.0392 -2.3458 -2.3458 -2.3199 -2.3199 2.5809 2.5809 2.7046 2.7046 3.5001 3.5001 3.8620 3.8620 3.9987 3.9987 4.2950 4.2950 5.4327 5.4327 5.5310 5.5310 5.6297 5.6297 5.7069 5.7069 6.3476 6.3476 6.4492 6.4492 6.6094 6.6094 6.6283 6.6283 7.5816 7.5816 7.6379 7.6379 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 0.9902 0.9902 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5120 ev ! total energy = -479.36179125 Ry Harris-Foulkes estimate = -479.36179125 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -416.77680479 Ry hartree contribution = 215.99878560 Ry xc contribution = -77.08204676 Ry ewald contribution = -201.50103983 Ry smearing contrib. (-TS) = -0.00068547 Ry convergence has been achieved in 11 iterations Writing output data file LiMnSb.save init_run : 3.29s CPU 3.42s WALL ( 1 calls) electrons : 88.53s CPU 89.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.89s CPU 2.95s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.61s CPU 76.26s WALL ( 11 calls) sum_band : 11.88s CPU 11.97s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 0.94s CPU 0.98s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.50s WALL ( 690 calls) cegterg : 69.36s CPU 69.90s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.80s WALL ( 330 calls) addusdens : 0.58s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 52.34s CPU 52.74s WALL ( 1291 calls) s_psi : 2.38s CPU 2.41s WALL ( 1291 calls) g_psi : 0.13s CPU 0.16s WALL ( 931 calls) cdiaghg : 7.12s CPU 7.27s WALL ( 1261 calls) cegterg:over : 2.84s CPU 2.79s WALL ( 931 calls) cegterg:upda : 2.80s CPU 2.82s WALL ( 931 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 330 calls) cdiaghg:chol : 0.40s CPU 0.44s WALL ( 1261 calls) cdiaghg:inve : 0.20s CPU 0.26s WALL ( 1261 calls) cdiaghg:para : 0.46s CPU 0.43s WALL ( 2522 calls) Called by h_psi: h_psi:vloc : 46.05s CPU 46.40s WALL ( 1291 calls) h_psi:vnl : 6.03s CPU 6.10s WALL ( 1291 calls) add_vuspsi : 3.15s CPU 3.10s WALL ( 1291 calls) General routines calbec : 3.91s CPU 4.04s WALL ( 1621 calls) fft : 0.10s CPU 0.09s WALL ( 224 calls) fftw : 52.03s CPU 52.26s WALL ( 235456 calls) Parallel routines fft_scatter : 16.65s CPU 16.13s WALL ( 235680 calls) PWSCF : 1m36.80s CPU 1m39.58s WALL This run was terminated on: 20:23:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=