Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25:19 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 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 81 57 15 5775 3369 481 Max 82 58 16 5782 3401 492 Sum 2933 2053 561 207983 121949 17479 bravais-lattice index = 14 lattice parameter (alat) = 8.9592 a.u. unit-cell volume = 1260.4843 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 8.959191 celldm(2)= 1.000000 celldm(3)= 1.752795 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 1.752795 ) 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 0.570517 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1901725), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1901725), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1901725), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1901725), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1901725), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1901725), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 207983 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 121949 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 860, 94) NL pseudopotentials 1.34 Mb ( 430, 204) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 5777) G-vector shells 0.02 Mb ( 2743) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.93 Mb ( 860, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.59 Mb ( 204, 2, 94) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 77.95958, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 57.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 2.1 total cpu time spent up to now is 16.4 secs total energy = -836.37836862 Ry Harris-Foulkes estimate = -836.77766227 Ry estimated scf accuracy < 0.55226433 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 4.8 total cpu time spent up to now is 24.6 secs total energy = -835.75170789 Ry Harris-Foulkes estimate = -836.90888257 Ry estimated scf accuracy < 4.71817591 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 3.5 total cpu time spent up to now is 31.3 secs total energy = -836.04122039 Ry Harris-Foulkes estimate = -837.12590520 Ry estimated scf accuracy < 9.15143120 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 2.8 total cpu time spent up to now is 37.3 secs total energy = -836.59843454 Ry Harris-Foulkes estimate = -836.62190734 Ry estimated scf accuracy < 0.07491992 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42.9 secs total energy = -836.60144084 Ry Harris-Foulkes estimate = -836.60515075 Ry estimated scf accuracy < 0.01753382 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 3.8 total cpu time spent up to now is 49.0 secs total energy = -836.60294125 Ry Harris-Foulkes estimate = -836.60316302 Ry estimated scf accuracy < 0.00197429 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 4.2 total cpu time spent up to now is 55.2 secs total energy = -836.60317977 Ry Harris-Foulkes estimate = -836.60317557 Ry estimated scf accuracy < 0.00005857 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 3.2 total cpu time spent up to now is 61.8 secs total energy = -836.60319414 Ry Harris-Foulkes estimate = -836.60320221 Ry estimated scf accuracy < 0.00002343 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 1.8 total cpu time spent up to now is 66.8 secs total energy = -836.60319844 Ry Harris-Foulkes estimate = -836.60319979 Ry estimated scf accuracy < 0.00000618 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs total energy = -836.60319946 Ry Harris-Foulkes estimate = -836.60319957 Ry estimated scf accuracy < 0.00000064 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.3 total cpu time spent up to now is 77.8 secs total energy = -836.60319959 Ry Harris-Foulkes estimate = -836.60319959 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 83.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15249 PWs) bands (ev): -70.5209 -70.5209 -70.5163 -70.5163 -40.3094 -40.3094 -40.3002 -40.3002 -39.1645 -39.1645 -39.1492 -39.1492 -39.0326 -39.0326 -39.0304 -39.0304 -23.5152 -23.5152 -23.5014 -23.5014 -15.9724 -15.9724 -15.9722 -15.9722 -15.9690 -15.9690 -15.9677 -15.9677 -12.9997 -12.9997 -12.9987 -12.9987 -12.9923 -12.9923 -12.9901 -12.9901 -12.9872 -12.9872 -12.9858 -12.9858 -7.2324 -7.2324 -7.1750 -7.1750 -6.9785 -6.9785 -6.9606 -6.9606 -6.9163 -6.9163 -6.9011 -6.9011 -2.9705 -2.9705 -2.4552 -2.4552 4.0160 4.0160 5.0449 5.0449 5.9069 5.9069 5.9538 5.9538 6.1966 6.1966 6.7120 6.7120 6.7495 6.7495 7.4307 7.4307 7.5636 7.5636 7.8659 7.8659 7.9216 7.9216 8.0582 8.0582 8.2136 8.2136 8.2141 8.2141 8.2751 8.2751 9.4079 9.4079 9.9411 9.9411 10.0086 10.0086 10.6724 10.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 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 0.1902 ( 15241 PWs) bands (ev): -70.5194 -70.5194 -70.5173 -70.5173 -40.3094 -40.3094 -40.3002 -40.3002 -39.1646 -39.1646 -39.1492 -39.1492 -39.0325 -39.0325 -39.0304 -39.0304 -23.5152 -23.5152 -23.5014 -23.5014 -15.9724 -15.9724 -15.9722 -15.9722 -15.9688 -15.9688 -15.9679 -15.9679 -12.9996 -12.9996 -12.9988 -12.9988 -12.9923 -12.9923 -12.9901 -12.9901 -12.9869 -12.9869 -12.9862 -12.9862 -7.2314 -7.2314 -7.1766 -7.1766 -6.9784 -6.9784 -6.9579 -6.9579 -6.9164 -6.9164 -6.9053 -6.9053 -2.9169 -2.9169 -2.5053 -2.5053 4.1297 4.1297 4.8494 4.8494 5.8126 5.8126 5.9243 5.9243 6.2072 6.2072 6.7151 6.7151 6.7416 6.7416 7.4761 7.4761 7.5954 7.5954 7.7722 7.7722 7.8606 7.8606 7.9080 7.9080 8.0406 8.0406 8.2166 8.2166 8.9875 8.9875 9.8355 9.8355 9.8552 9.8552 9.9226 9.9226 10.5924 10.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0023 0.0023 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 0.2000-0.0000 ( 15235 PWs) bands (ev): -70.5196 -70.5196 -70.5167 -70.5167 -40.3085 -40.3085 -40.3010 -40.3010 -39.1631 -39.1631 -39.1507 -39.1507 -39.0324 -39.0324 -39.0306 -39.0306 -23.5134 -23.5134 -23.5023 -23.5023 -15.9722 -15.9722 -15.9720 -15.9720 -15.9689 -15.9689 -15.9678 -15.9678 -12.9991 -12.9991 -12.9980 -12.9980 -12.9924 -12.9924 -12.9909 -12.9909 -12.9867 -12.9867 -12.9854 -12.9854 -7.2351 -7.2351 -7.1891 -7.1891 -6.9877 -6.9877 -6.9601 -6.9601 -6.9253 -6.9253 -6.8980 -6.8980 -2.8489 -2.8489 -2.4222 -2.4222 4.1619 4.1619 4.8298 4.8298 5.5071 5.5071 5.8474 5.8474 6.1329 6.1329 6.4357 6.4357 6.8143 6.8143 7.4753 7.4753 7.5514 7.5514 7.6791 7.6791 7.7604 7.7604 7.8046 7.8046 8.2134 8.2134 8.4266 8.4266 8.4408 8.4408 9.3559 9.3559 9.7602 9.7602 10.2673 10.2673 10.5952 10.5952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6792 0.6792 0.0053 0.0053 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 k = 0.0000 0.2000 0.1902 ( 15240 PWs) bands (ev): -70.5184 -70.5184 -70.5181 -70.5181 -40.3085 -40.3085 -40.3011 -40.3011 -39.1631 -39.1631 -39.1507 -39.1507 -39.0323 -39.0323 -39.0307 -39.0307 -23.5134 -23.5134 -23.5023 -23.5023 -15.9722 -15.9722 -15.9720 -15.9720 -15.9687 -15.9687 -15.9679 -15.9679 -12.9990 -12.9990 -12.9981 -12.9981 -12.9924 -12.9924 -12.9909 -12.9909 -12.9864 -12.9864 -12.9857 -12.9857 -7.2347 -7.2347 -7.1903 -7.1903 -6.9882 -6.9882 -6.9593 -6.9593 -6.9238 -6.9238 -6.9002 -6.9002 -2.8053 -2.8053 -2.4596 -2.4596 4.1969 4.1969 4.6647 4.6647 5.5782 5.5782 5.7817 5.7817 6.1459 6.1459 6.4438 6.4438 6.8117 6.8117 7.4688 7.4688 7.5605 7.5605 7.7070 7.7070 7.7552 7.7552 7.8014 7.8014 8.0768 8.0768 8.4297 8.4297 8.6525 8.6525 9.3399 9.3399 9.7926 9.7926 10.4142 10.4142 11.0849 11.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2142 0.2142 0.0078 0.0078 0.0003 0.0003 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 0.4000-0.0000 ( 15244 PWs) bands (ev): -70.5189 -70.5189 -70.5176 -70.5176 -40.3062 -40.3062 -40.3034 -40.3034 -39.1593 -39.1593 -39.1546 -39.1546 -39.0318 -39.0318 -39.0312 -39.0312 -23.5092 -23.5092 -23.5049 -23.5049 -15.9718 -15.9718 -15.9718 -15.9718 -15.9684 -15.9684 -15.9680 -15.9680 -12.9981 -12.9981 -12.9975 -12.9975 -12.9925 -12.9925 -12.9921 -12.9921 -12.9854 -12.9854 -12.9849 -12.9849 -7.2365 -7.2365 -7.2190 -7.2190 -6.9926 -6.9926 -6.9774 -6.9774 -6.9172 -6.9172 -6.9012 -6.9012 -2.5891 -2.5891 -2.4189 -2.4189 4.1883 4.1883 4.2921 4.2921 5.3647 5.3647 5.7006 5.7006 6.1985 6.1985 6.2646 6.2646 7.0846 7.0846 7.3157 7.3157 7.4153 7.4153 7.4812 7.4812 7.5613 7.5613 7.5755 7.5755 8.1200 8.1200 8.2219 8.2219 8.7427 8.7427 9.0628 9.0628 10.3429 10.3429 10.5677 10.5677 10.8200 10.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.0000 0.0000 k = 0.0000 0.4000 0.1902 ( 15227 PWs) bands (ev): -70.5178 -70.5178 -70.5177 -70.5177 -40.3062 -40.3062 -40.3034 -40.3034 -39.1593 -39.1593 -39.1546 -39.1546 -39.0318 -39.0318 -39.0312 -39.0312 -23.5092 -23.5092 -23.5049 -23.5049 -15.9718 -15.9718 -15.9718 -15.9718 -15.9684 -15.9684 -15.9681 -15.9681 -12.9981 -12.9981 -12.9975 -12.9975 -12.9925 -12.9925 -12.9922 -12.9922 -12.9853 -12.9853 -12.9850 -12.9850 -7.2371 -7.2371 -7.2198 -7.2198 -6.9933 -6.9933 -6.9781 -6.9781 -6.9154 -6.9154 -6.9011 -6.9011 -2.5690 -2.5690 -2.4279 -2.4279 4.0848 4.0848 4.1657 4.1657 5.5354 5.5354 5.7200 5.7200 6.2256 6.2256 6.3027 6.3027 7.0887 7.0887 7.3434 7.3434 7.4156 7.4156 7.4836 7.4836 7.5461 7.5461 7.5787 7.5787 8.2820 8.2820 8.4801 8.4801 8.7544 8.7544 9.0889 9.0889 9.3661 9.3661 10.1210 10.1210 11.1236 11.1236 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 0.9997 0.9997 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 = 0.2000 0.2000-0.0000 ( 15226 PWs) bands (ev): -70.5188 -70.5188 -70.5167 -70.5167 -40.3078 -40.3078 -40.3018 -40.3018 -39.1619 -39.1619 -39.1519 -39.1519 -39.0322 -39.0322 -39.0308 -39.0308 -23.5119 -23.5119 -23.5029 -23.5029 -15.9719 -15.9719 -15.9718 -15.9718 -15.9688 -15.9688 -15.9678 -15.9678 -12.9988 -12.9988 -12.9976 -12.9976 -12.9921 -12.9921 -12.9913 -12.9913 -12.9862 -12.9862 -12.9852 -12.9852 -7.2352 -7.2352 -7.1992 -7.1992 -6.9945 -6.9945 -6.9606 -6.9606 -6.9324 -6.9324 -6.8968 -6.8968 -2.7474 -2.7474 -2.3949 -2.3949 4.2326 4.2326 4.7236 4.7236 5.3920 5.3920 5.7152 5.7152 6.0143 6.0143 6.3222 6.3222 6.8689 6.8689 7.3788 7.3788 7.4887 7.4887 7.5135 7.5135 7.6929 7.6929 7.7340 7.7340 8.2638 8.2638 8.3720 8.3720 8.4192 8.4192 8.7438 8.7438 10.2340 10.2340 10.2573 10.2573 11.2542 11.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4347 0.4347 0.0361 0.0361 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 = 0.2000 0.2000 0.1902 ( 15206 PWs) bands (ev): -70.5178 -70.5178 -70.5164 -70.5164 -40.3078 -40.3078 -40.3018 -40.3018 -39.1619 -39.1619 -39.1519 -39.1519 -39.0321 -39.0321 -39.0308 -39.0308 -23.5118 -23.5118 -23.5029 -23.5029 -15.9719 -15.9719 -15.9718 -15.9718 -15.9687 -15.9687 -15.9680 -15.9680 -12.9987 -12.9987 -12.9976 -12.9976 -12.9921 -12.9921 -12.9913 -12.9913 -12.9862 -12.9862 -12.9854 -12.9854 -7.2351 -7.2351 -7.2001 -7.2001 -6.9954 -6.9954 -6.9607 -6.9607 -6.9305 -6.9305 -6.8980 -6.8980 -2.7110 -2.7110 -2.4237 -2.4237 4.2125 4.2125 4.6349 4.6349 5.3739 5.3739 5.7013 5.7013 6.0218 6.0218 6.3555 6.3555 6.8720 6.8720 7.4408 7.4408 7.5027 7.5027 7.5303 7.5303 7.6903 7.6903 7.7326 7.7326 8.1515 8.1515 8.3929 8.3929 8.4677 8.4677 8.8984 8.8984 10.0461 10.0461 10.7330 10.7330 11.1286 11.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4809 0.4809 0.0398 0.0398 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 = 0.2000 0.4000-0.0000 ( 15243 PWs) bands (ev): -70.5182 -70.5182 -70.5180 -70.5180 -40.3060 -40.3060 -40.3037 -40.3037 -39.1589 -39.1589 -39.1551 -39.1551 -39.0317 -39.0317 -39.0312 -39.0312 -23.5083 -23.5083 -23.5049 -23.5049 -15.9715 -15.9715 -15.9714 -15.9714 -15.9685 -15.9685 -15.9680 -15.9680 -12.9982 -12.9982 -12.9975 -12.9975 -12.9918 -12.9918 -12.9914 -12.9914 -12.9854 -12.9854 -12.9846 -12.9846 -7.2345 -7.2345 -7.2213 -7.2213 -7.0002 -7.0002 -6.9718 -6.9718 -6.9278 -6.9278 -6.9006 -6.9006 -2.5317 -2.5317 -2.3918 -2.3918 4.1455 4.1455 4.3246 4.3246 5.3773 5.3773 5.7023 5.7023 6.0663 6.0663 6.2599 6.2599 7.0368 7.0368 7.1423 7.1423 7.3531 7.3531 7.3995 7.3995 7.5651 7.5651 7.6779 7.6779 8.0678 8.0678 8.1458 8.1458 8.5059 8.5059 8.5839 8.5839 10.1055 10.1055 10.3258 10.3258 10.9572 10.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6987 0.6987 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 = 0.2000 0.4000 0.1902 ( 15241 PWs) bands (ev): -70.5184 -70.5184 -70.5178 -70.5178 -40.3060 -40.3060 -40.3037 -40.3037 -39.1589 -39.1589 -39.1551 -39.1551 -39.0317 -39.0317 -39.0312 -39.0312 -23.5083 -23.5083 -23.5049 -23.5049 -15.9715 -15.9715 -15.9714 -15.9714 -15.9685 -15.9685 -15.9681 -15.9681 -12.9981 -12.9981 -12.9975 -12.9975 -12.9919 -12.9919 -12.9914 -12.9914 -12.9855 -12.9855 -12.9846 -12.9846 -7.2347 -7.2347 -7.2217 -7.2217 -7.0009 -7.0009 -6.9724 -6.9724 -6.9268 -6.9268 -6.9004 -6.9004 -2.5141 -2.5141 -2.3990 -2.3990 4.0668 4.0668 4.2594 4.2594 5.3543 5.3543 5.7760 5.7760 6.0509 6.0509 6.3096 6.3096 7.0349 7.0349 7.1915 7.1915 7.3607 7.3607 7.4073 7.4073 7.5680 7.5680 7.6641 7.6641 8.1103 8.1103 8.2207 8.2207 8.5314 8.5314 8.7237 8.7237 9.7397 9.7397 10.1417 10.1417 11.2726 11.2726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8645 0.8645 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 = 0.4000 0.4000-0.0000 ( 15230 PWs) bands (ev): -70.5179 -70.5179 -70.5173 -70.5173 -40.3053 -40.3053 -40.3044 -40.3044 -39.1578 -39.1578 -39.1564 -39.1564 -39.0314 -39.0314 -39.0313 -39.0313 -23.5066 -23.5066 -23.5052 -23.5052 -15.9710 -15.9710 -15.9709 -15.9709 -15.9684 -15.9684 -15.9681 -15.9681 -12.9984 -12.9984 -12.9981 -12.9981 -12.9905 -12.9905 -12.9902 -12.9902 -12.9849 -12.9849 -12.9843 -12.9843 -7.2329 -7.2329 -7.2284 -7.2284 -6.9988 -6.9988 -6.9770 -6.9770 -6.9292 -6.9292 -6.9089 -6.9089 -2.4174 -2.4174 -2.3625 -2.3625 4.0358 4.0358 4.1644 4.1644 5.4312 5.4312 5.6854 5.6854 6.1968 6.1968 6.3645 6.3645 7.0391 7.0391 7.0457 7.0457 7.1532 7.1532 7.1966 7.1966 7.5814 7.5814 7.7694 7.7694 7.8189 7.8189 7.9428 7.9428 8.3928 8.3928 8.4178 8.4178 9.7121 9.7121 9.7745 9.7746 10.7607 10.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0028 0.0028 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 k = 0.4000 0.4000 0.1902 ( 15221 PWs) bands (ev): -70.5177 -70.5177 -70.5170 -70.5170 -40.3053 -40.3053 -40.3044 -40.3044 -39.1578 -39.1578 -39.1563 -39.1563 -39.0315 -39.0315 -39.0312 -39.0312 -23.5065 -23.5065 -23.5052 -23.5052 -15.9710 -15.9710 -15.9709 -15.9709 -15.9685 -15.9685 -15.9682 -15.9682 -12.9983 -12.9983 -12.9980 -12.9980 -12.9906 -12.9906 -12.9903 -12.9903 -12.9850 -12.9850 -12.9842 -12.9842 -7.2328 -7.2328 -7.2283 -7.2283 -6.9992 -6.9992 -6.9769 -6.9769 -6.9295 -6.9295 -6.9090 -6.9090 -2.4078 -2.4078 -2.3631 -2.3631 4.0051 4.0051 4.1646 4.1646 5.3262 5.3262 5.7116 5.7116 6.1231 6.1231 6.3463 6.3463 7.0251 7.0251 7.0973 7.0973 7.1650 7.1650 7.2171 7.2171 7.5826 7.5826 7.7794 7.7794 7.8184 7.8184 7.9085 7.9085 8.4168 8.4168 8.4985 8.4985 9.8294 9.8294 10.0932 10.0932 11.1735 11.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0013 0.0013 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 the Fermi energy is 7.6893 ev ! total energy = -836.60319959 Ry Harris-Foulkes estimate = -836.60319960 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -597.02236620 Ry hartree contribution = 323.78293304 Ry xc contribution = -132.19775163 Ry ewald contribution = -431.16524130 Ry smearing contrib. (-TS) = -0.00077349 Ry convergence has been achieved in 12 iterations Writing output data file KMnBi.save init_run : 2.35s CPU 2.54s WALL ( 1 calls) electrons : 73.94s CPU 78.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.79s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 60.80s CPU 62.90s WALL ( 13 calls) sum_band : 10.84s CPU 12.12s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 2.13s CPU 3.51s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.29s WALL ( 324 calls) cegterg : 56.62s CPU 58.56s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.78s WALL ( 156 calls) addusdens : 1.56s CPU 2.75s WALL ( 13 calls) Called by *egterg: h_psi : 39.19s CPU 39.50s WALL ( 649 calls) s_psi : 2.45s CPU 2.38s WALL ( 649 calls) g_psi : 0.09s CPU 0.11s WALL ( 481 calls) cdiaghg : 8.04s CPU 8.16s WALL ( 625 calls) cegterg:over : 2.94s CPU 2.96s WALL ( 481 calls) cegterg:upda : 2.47s CPU 2.47s WALL ( 481 calls) cegterg:last : 0.99s CPU 0.99s WALL ( 156 calls) cdiaghg:chol : 0.50s CPU 0.48s WALL ( 625 calls) cdiaghg:inve : 0.29s CPU 0.35s WALL ( 625 calls) cdiaghg:para : 0.60s CPU 0.62s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 33.42s CPU 33.75s WALL ( 649 calls) h_psi:vnl : 5.53s CPU 5.54s WALL ( 649 calls) add_vuspsi : 2.94s CPU 2.93s WALL ( 649 calls) General routines calbec : 3.56s CPU 3.58s WALL ( 805 calls) fft : 0.46s CPU 0.47s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 37.84s CPU 38.05s WALL ( 175940 calls) interpolate : 0.11s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 11.92s CPU 11.83s WALL ( 176441 calls) PWSCF : 1m20.63s CPU 1m26.80s WALL This run was terminated on: 14:26:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=