Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:50: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 230 230 61 13034 13034 1773 Max 231 231 62 13039 13039 1776 Sum 8293 8293 2209 469297 469297 63859 bravais-lattice index = 14 lattice parameter (alat) = 19.3943 a.u. unit-cell volume = 4853.7510 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 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)= 19.394258 celldm(2)= 1.000000 celldm(3)= 0.768294 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.768294 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.301585 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841469 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841469 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841469 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841469 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841469 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841469 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4338618), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4338618), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4338618), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 469297 G-vectors FFT dimensions: ( 120, 120, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.25 Mb ( 3290, 224) NL pseudopotentials 14.76 Mb ( 1645, 588) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.10 Mb ( 13036) G-vector shells 0.04 Mb ( 5493) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 44.98 Mb ( 3290, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 4.02 Mb ( 588, 2, 224) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 185.77237, renormalised to 186.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 15.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs total energy = -1282.17590004 Ry Harris-Foulkes estimate = -1283.26427691 Ry estimated scf accuracy < 1.65979973 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 4.3 total cpu time spent up to now is 119.8 secs total energy = -1280.27594504 Ry Harris-Foulkes estimate = -1283.78089482 Ry estimated scf accuracy < 14.45695649 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 5.5 total cpu time spent up to now is 158.1 secs total energy = -1280.83530296 Ry Harris-Foulkes estimate = -1284.76382443 Ry estimated scf accuracy < 37.82864688 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 4.8 total cpu time spent up to now is 196.6 secs total energy = -1282.77519575 Ry Harris-Foulkes estimate = -1282.87093888 Ry estimated scf accuracy < 0.33600988 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.7 total cpu time spent up to now is 226.7 secs total energy = -1282.79047562 Ry Harris-Foulkes estimate = -1282.83074408 Ry estimated scf accuracy < 0.19257880 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.8 total cpu time spent up to now is 254.1 secs total energy = -1282.80117864 Ry Harris-Foulkes estimate = -1282.81079892 Ry estimated scf accuracy < 0.05110894 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 5.3 total cpu time spent up to now is 287.3 secs total energy = -1282.80361497 Ry Harris-Foulkes estimate = -1282.80485512 Ry estimated scf accuracy < 0.00904094 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 6.5 total cpu time spent up to now is 323.6 secs total energy = -1282.80428714 Ry Harris-Foulkes estimate = -1282.80448755 Ry estimated scf accuracy < 0.00113195 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 2.5 total cpu time spent up to now is 355.1 secs total energy = -1282.80440230 Ry Harris-Foulkes estimate = -1282.80442533 Ry estimated scf accuracy < 0.00018743 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 384.3 secs total energy = -1282.80441485 Ry Harris-Foulkes estimate = -1282.80441725 Ry estimated scf accuracy < 0.00005095 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 412.3 secs total energy = -1282.80441629 Ry Harris-Foulkes estimate = -1282.80441722 Ry estimated scf accuracy < 0.00001144 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-09, avg # of iterations = 2.3 total cpu time spent up to now is 442.6 secs total energy = -1282.80441741 Ry Harris-Foulkes estimate = -1282.80441742 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 4.0 total cpu time spent up to now is 475.2 secs total energy = -1282.80441752 Ry Harris-Foulkes estimate = -1282.80441752 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 509.6 secs total energy = -1282.80441752 Ry Harris-Foulkes estimate = -1282.80441752 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-12, avg # of iterations = 2.2 total cpu time spent up to now is 539.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 58675 PWs) bands (ev): -73.1885 -73.1885 -73.1882 -73.1882 -42.9763 -42.9763 -42.9763 -42.9763 -41.7760 -41.7760 -41.7760 -41.7760 -41.7748 -41.7748 -41.7748 -41.7748 -26.0379 -26.0379 -26.0314 -26.0314 -26.0311 -26.0311 -26.0311 -26.0311 -26.0305 -26.0305 -26.0305 -26.0305 -25.9134 -25.9134 -25.9127 -25.9127 -25.9126 -25.9126 -25.9076 -25.9076 -25.9042 -25.9042 -25.9042 -25.9042 -9.8194 -9.8194 -9.8166 -9.8166 -9.8115 -9.8115 -9.7757 -9.7757 -9.7694 -9.7694 -9.7611 -9.7611 -9.7323 -9.7323 -9.7205 -9.7205 -9.6937 -9.6937 -9.6897 -9.6897 -9.6780 -9.6780 -9.5819 -9.5819 -9.5813 -9.5813 -9.5412 -9.5412 -9.5279 -9.5279 -9.5259 -9.5259 -9.5176 -9.5176 -9.4870 -9.4870 -9.4783 -9.4783 -9.4743 -9.4743 -9.4639 -9.4639 -9.4568 -9.4568 -9.4468 -9.4468 -9.4453 -9.4453 -9.3870 -9.3870 -9.3608 -9.3608 -9.3571 -9.3571 -9.3542 -9.3542 -9.3536 -9.3536 -9.3281 -9.3281 -9.3121 -9.3121 -9.3075 -9.3075 -9.2929 -9.2929 -9.2731 -9.2731 -9.2612 -9.2612 -9.2563 -9.2563 -7.3795 -7.3795 -7.1378 -7.1378 -7.0754 -7.0754 -7.0457 -7.0457 -7.0430 -7.0430 -7.0310 -7.0310 -7.0029 -7.0029 -6.9995 -6.9995 1.1976 1.1976 1.2196 1.2196 1.8681 1.8681 1.9062 1.9062 2.0719 2.0719 2.1182 2.1182 2.1591 2.1591 2.3224 2.3224 2.3809 2.3809 2.4056 2.4056 2.4455 2.4455 2.4956 2.4956 2.5212 2.5212 2.5892 2.5892 2.5947 2.5947 2.6431 2.6431 2.7817 2.7817 2.8819 2.8819 2.9381 2.9381 3.0027 3.0027 3.0519 3.0519 3.1084 3.1084 3.1376 3.1376 3.2242 3.2242 5.1381 5.1381 5.1407 5.1407 5.1519 5.1519 5.1609 5.1609 5.2788 5.2788 5.3804 5.3804 5.3928 5.3928 5.4424 5.4424 5.4511 5.4511 5.4724 5.4724 5.4917 5.4917 7.0348 7.0348 7.2883 7.2883 7.6053 7.6053 7.6105 7.6105 7.6660 7.6660 7.8038 7.8038 7.8071 7.8071 8.0519 8.0519 8.4485 8.4485 8.5812 8.5813 8.5895 8.5895 8.7251 8.7251 8.7424 8.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7179 0.7179 0.0015 0.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4339 ( 58668 PWs) bands (ev): -73.1883 -73.1883 -73.1883 -73.1883 -42.9763 -42.9763 -42.9763 -42.9763 -41.7760 -41.7760 -41.7760 -41.7760 -41.7749 -41.7749 -41.7748 -41.7748 -26.0363 -26.0363 -26.0330 -26.0330 -26.0310 -26.0310 -26.0310 -26.0310 -26.0307 -26.0307 -26.0307 -26.0307 -25.9120 -25.9120 -25.9106 -25.9106 -25.9106 -25.9106 -25.9090 -25.9090 -25.9063 -25.9063 -25.9063 -25.9063 -9.8091 -9.8091 -9.8083 -9.8083 -9.8048 -9.8048 -9.7873 -9.7873 -9.7826 -9.7826 -9.7775 -9.7775 -9.7107 -9.7107 -9.7063 -9.7063 -9.6928 -9.6928 -9.6892 -9.6892 -9.6787 -9.6787 -9.6233 -9.6233 -9.5511 -9.5511 -9.5362 -9.5362 -9.5298 -9.5298 -9.5068 -9.5068 -9.5068 -9.5068 -9.4979 -9.4979 -9.4953 -9.4953 -9.4824 -9.4824 -9.4585 -9.4585 -9.4541 -9.4541 -9.4495 -9.4495 -9.4492 -9.4492 -9.3823 -9.3823 -9.3647 -9.3647 -9.3439 -9.3439 -9.3432 -9.3432 -9.3357 -9.3357 -9.3172 -9.3172 -9.3166 -9.3166 -9.3141 -9.3141 -9.3012 -9.3012 -9.2933 -9.2933 -9.2780 -9.2780 -9.2750 -9.2750 -7.2992 -7.2992 -7.1705 -7.1705 -7.0776 -7.0776 -7.0641 -7.0641 -7.0332 -7.0332 -7.0304 -7.0304 -7.0118 -7.0118 -7.0087 -7.0087 1.1847 1.1847 1.2144 1.2144 1.8939 1.8939 1.9240 1.9240 2.0278 2.0278 2.0657 2.0657 2.1116 2.1116 2.3006 2.3006 2.3888 2.3888 2.3922 2.3922 2.4453 2.4453 2.4698 2.4698 2.5472 2.5472 2.5598 2.5598 2.6290 2.6290 2.6496 2.6496 2.6915 2.6915 2.7417 2.7417 2.9965 2.9965 3.0187 3.0187 3.1480 3.1480 3.1594 3.1594 3.1708 3.1708 3.2048 3.2048 5.1023 5.1023 5.1084 5.1084 5.1108 5.1108 5.1199 5.1199 5.3275 5.3275 5.3463 5.3463 5.4090 5.4090 5.4174 5.4174 5.4489 5.4489 5.4592 5.4592 6.1018 6.1018 6.6657 6.6657 7.3392 7.3392 7.7055 7.7055 7.7086 7.7086 7.9247 7.9247 7.9497 7.9497 7.9513 7.9513 8.3391 8.3392 8.4752 8.4752 8.5189 8.5189 8.5222 8.5222 8.6707 8.6707 8.6783 8.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0663 0.0663 0.0176 0.0176 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 58632 PWs) bands (ev): -73.1882 -73.1882 -73.1877 -73.1877 -42.9763 -42.9763 -42.9763 -42.9763 -41.7760 -41.7760 -41.7760 -41.7760 -41.7748 -41.7748 -41.7748 -41.7748 -26.0365 -26.0365 -26.0331 -26.0331 -26.0319 -26.0319 -26.0311 -26.0311 -26.0303 -26.0303 -26.0298 -26.0298 -25.9136 -25.9136 -25.9134 -25.9134 -25.9126 -25.9126 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2.8084 2.8340 2.9051 2.9344 2.9594 2.9749 3.0255 3.0558 3.0748 3.0983 3.1184 3.1371 3.1537 3.1814 5.0954 5.1023 5.1217 5.1253 5.1455 5.1560 5.1769 5.1780 5.2078 5.2164 5.3138 5.3254 5.3618 5.3665 5.3705 5.3727 5.4455 5.4467 5.4716 5.4729 6.1342 6.1392 6.9410 6.9448 7.3817 7.3875 7.6077 7.6156 7.7266 7.7320 7.7927 7.7933 7.8224 7.8233 7.9846 7.9968 8.1420 8.1436 8.3630 8.3718 8.4612 8.4661 8.4694 8.4717 8.7028 8.7062 8.7361 8.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4339 ( 58658 PWs) bands (ev): -73.1883 -73.1883 -73.1880 -73.1880 -42.9763 -42.9763 -42.9763 -42.9763 -41.7760 -41.7760 -41.7760 -41.7760 -41.7748 -41.7748 -41.7748 -41.7748 -26.0351 -26.0351 -26.0327 -26.0327 -26.0321 -26.0321 -26.0313 -26.0313 -26.0310 -26.0310 -26.0303 -26.0303 -25.9124 -25.9124 -25.9120 -25.9120 -25.9105 -25.9105 -25.9074 -25.9074 -25.9063 -25.9063 -25.9062 -25.9062 -9.8226 -9.8214 -9.8111 -9.8102 -9.8025 -9.7956 -9.7918 -9.7885 -9.7764 -9.7757 -9.7698 -9.7668 -9.7198 -9.7189 -9.7096 -9.7059 -9.6925 -9.6881 -9.6764 -9.6746 -9.6703 -9.6610 -9.6342 -9.6259 -9.5552 -9.5504 -9.5502 -9.5377 -9.5296 -9.5235 -9.5177 -9.5143 -9.5107 -9.5056 -9.5041 -9.5009 -9.4942 -9.4894 -9.4869 -9.4755 -9.4649 -9.4621 -9.4579 -9.4561 -9.4526 -9.4434 -9.4428 -9.4342 -9.3802 -9.3754 -9.3647 -9.3584 -9.3529 -9.3482 -9.3449 -9.3394 -9.3368 -9.3360 -9.3291 -9.3230 -9.3194 -9.3174 -9.3171 -9.3129 -9.3040 -9.3025 -9.2890 -9.2872 -9.2802 -9.2794 -9.2747 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9381 0.9280 0.3550 0.3404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 58668 PWs) bands (ev): -73.1882 -73.1882 -73.1882 -73.1882 -42.9763 -42.9763 -42.9763 -42.9763 -41.7760 -41.7760 -41.7760 -41.7760 -41.7748 -41.7748 -41.7748 -41.7748 -26.0349 -26.0349 -26.0336 -26.0336 -26.0336 -26.0336 -26.0310 -26.0310 -26.0299 -26.0299 -26.0299 -26.0299 -25.9137 -25.9137 -25.9137 -25.9137 -25.9127 -25.9127 -25.9052 -25.9052 -25.9052 -25.9052 -25.9042 -25.9042 -9.8329 -9.8316 -9.8189 -9.8189 -9.8025 -9.7829 -9.7829 -9.7803 -9.7730 -9.7730 -9.7655 -9.7655 -9.7229 -9.7161 -9.7161 -9.7040 -9.7040 -9.6893 -9.6812 -9.6812 -9.6526 -9.6370 -9.6324 -9.6324 -9.5647 -9.5552 -9.5504 -9.5504 -9.5317 -9.5317 -9.5275 -9.5180 -9.5180 -9.5075 -9.5075 -9.4966 -9.4951 -9.4809 -9.4809 -9.4720 -9.4716 -9.4716 -9.4561 -9.4561 -9.4508 -9.4315 -9.4315 -9.4187 -9.3862 -9.3862 -9.3779 -9.3563 -9.3522 -9.3508 -9.3508 -9.3480 -9.3480 -9.3405 -9.3405 -9.3307 -9.3266 -9.3180 -9.3180 -9.3053 -9.2953 -9.2953 -9.2782 -9.2667 -9.2667 -9.2627 -9.2627 -9.2615 -7.2268 -7.2248 -7.2248 -7.2240 -7.1084 -7.1084 -7.0553 -7.0553 -7.0475 -7.0462 -7.0443 -7.0443 -7.0036 -7.0028 -7.0028 -7.0014 1.2915 1.2972 1.3046 1.3046 2.0125 2.0221 2.0221 2.0492 2.0492 2.0757 2.1332 2.1332 2.1782 2.1782 2.2332 2.2420 2.3037 2.3187 2.3187 2.3958 2.3958 2.4080 2.4887 2.4887 2.4975 2.5039 2.5207 2.5207 2.5562 2.5562 2.6453 2.6453 2.7099 2.7285 2.7714 2.7714 2.9096 2.9096 2.9136 2.9600 3.0185 3.0185 3.0834 3.0986 3.1115 3.1115 3.1665 3.1665 5.0769 5.0769 5.1253 5.1253 5.1407 5.1456 5.1482 5.1482 5.2376 5.2376 5.3210 5.3279 5.3364 5.3364 5.4080 5.4080 5.4216 5.4247 5.4361 5.4361 6.4758 6.4758 7.1095 7.1187 7.1385 7.1385 7.4196 7.4196 7.9006 7.9006 7.9684 7.9712 7.9712 7.9737 8.0359 8.0556 8.0570 8.0570 8.1414 8.1414 8.4023 8.4023 8.6795 8.6902 8.7013 8.7013 8.7826 8.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.1503 2.2543 2.2543 2.3697 2.3697 2.3745 2.4290 2.4330 2.4330 2.4778 2.4778 2.4800 2.4811 2.5896 2.5896 2.6903 2.6903 2.7170 2.7333 2.7797 2.7797 2.9385 2.9385 2.9471 2.9594 3.0915 3.0915 3.1175 3.1200 3.1622 3.1622 3.1821 3.1821 5.0522 5.0522 5.0814 5.0814 5.0925 5.0950 5.1010 5.1010 5.3048 5.3048 5.3156 5.3211 5.3313 5.3313 5.3880 5.3880 5.4606 5.4661 5.4698 5.4698 6.5962 6.5962 7.0313 7.0313 7.5676 7.5756 7.5851 7.5851 8.0134 8.0186 8.0196 8.0196 8.1868 8.1969 8.2005 8.2005 8.2339 8.2339 8.2432 8.2432 8.4732 8.4759 8.4800 8.4800 8.5745 8.5850 8.5850 8.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2730 0.2730 0.1454 0.1021 0.0509 0.0509 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 the Fermi energy is 5.2915 ev ! total energy = -1282.80441752 Ry Harris-Foulkes estimate = -1282.80441752 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -754.25990012 Ry hartree contribution = 424.58176877 Ry xc contribution = -232.60591978 Ry ewald contribution = -720.51886027 Ry smearing contrib. (-TS) = -0.00150613 Ry convergence has been achieved in 15 iterations Writing output data file K6MnSe4.save init_run : 18.36s CPU 13.74s WALL ( 1 calls) electrons : 717.00s CPU 523.70s WALL ( 1 calls) Called by init_run: wfcinit : 15.35s CPU 11.67s WALL ( 1 calls) potinit : 0.42s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 502.58s CPU 409.86s WALL ( 16 calls) sum_band : 198.00s CPU 103.30s WALL ( 16 calls) v_of_rho : 1.32s CPU 0.71s WALL ( 16 calls) v_h : 0.08s CPU 0.04s WALL ( 16 calls) v_xc : 1.24s CPU 0.67s WALL ( 16 calls) newd : 14.22s CPU 9.15s WALL ( 16 calls) mix_rho : 1.09s CPU 0.56s WALL ( 16 calls) Called by c_bands: init_us_2 : 3.92s CPU 2.07s WALL ( 198 calls) cegterg : 453.65s CPU 383.99s WALL ( 96 calls) Called by sum_band: sum_band:bec : 5.52s CPU 2.80s WALL ( 96 calls) addusdens : 10.48s CPU 6.68s WALL ( 16 calls) Called by *egterg: h_psi : 315.25s CPU 242.41s WALL ( 439 calls) s_psi : 33.64s CPU 33.61s WALL ( 439 calls) g_psi : 0.88s CPU 0.91s WALL ( 337 calls) cdiaghg : 35.77s CPU 36.40s WALL ( 427 calls) cegterg:over : 26.98s CPU 26.91s WALL ( 337 calls) cegterg:upda : 23.12s CPU 24.87s WALL ( 337 calls) cegterg:last : 10.54s CPU 10.53s WALL ( 96 calls) cdiaghg:chol : 2.40s CPU 2.49s WALL ( 427 calls) cdiaghg:inve : 1.83s CPU 1.85s WALL ( 427 calls) cdiaghg:para : 3.35s CPU 3.49s WALL ( 854 calls) Called by h_psi: h_psi:vloc : 246.40s CPU 173.77s WALL ( 439 calls) h_psi:vnl : 66.81s CPU 66.80s WALL ( 439 calls) add_vuspsi : 33.67s CPU 33.72s WALL ( 439 calls) General routines calbec : 71.87s CPU 52.75s WALL ( 535 calls) fft : 4.24s CPU 2.18s WALL ( 306 calls) fftw : 346.13s CPU 218.54s WALL ( 253636 calls) Parallel routines fft_scatter : 74.89s CPU 58.25s WALL ( 253942 calls) PWSCF : 12m26.91s CPU 9m18.30s WALL This run was terminated on: 19:59:19 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=