Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:18:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 25 6 6179 3627 502 Max 36 26 7 6222 3649 535 Sum 2587 1813 499 446821 261793 37691 bravais-lattice index = 14 lattice parameter (alat) = 9.0764 a.u. unit-cell volume = 2709.4650 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 172.00 number of Kohn-Sham states= 206 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)= 9.076354 celldm(2)= 1.000000 celldm(3)= 4.184260 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 4.184260 ) 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 0.238991 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 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. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) Bi 15.00 208.98040 Bi( 1.00) O 6.00 15.99940 O( 1.00) 24 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 =( 0.0000000 ) ( 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 ) ( -2.0921299 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0921299 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0921299 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0921299 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 2.0921299 ) isym = 10 180 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 ) ( 2.0921299 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0921299 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0921299 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0921299 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0921299 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0921299 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0921299 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.0796636), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0796636), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0796636), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0796636), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0796636), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 446821 G-vectors FFT dimensions: ( 64, 64, 270) Smooth grid: 261793 G-vectors FFT dimensions: ( 54, 54, 225) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.85 Mb ( 908, 206) NL pseudopotentials 3.05 Mb ( 454, 440) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6222) G-vector shells 0.02 Mb ( 3129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.42 Mb ( 908, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.77 Mb ( 440, 2, 206) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 171.92633, renormalised to 172.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 103.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 36.7 secs total energy = -1753.19116747 Ry Harris-Foulkes estimate = -1755.15082761 Ry estimated scf accuracy < 2.44786448 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 7.7 total cpu time spent up to now is 70.2 secs total energy = -1749.00453423 Ry Harris-Foulkes estimate = -1759.67106901 Ry estimated scf accuracy < 52.43929365 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 5.3 total cpu time spent up to now is 99.9 secs total energy = -1753.93225744 Ry Harris-Foulkes estimate = -1755.17876036 Ry estimated scf accuracy < 7.51660515 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.4 total cpu time spent up to now is 120.3 secs total energy = -1754.45304875 Ry Harris-Foulkes estimate = -1754.86283284 Ry estimated scf accuracy < 2.42718641 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.1 total cpu time spent up to now is 137.1 secs total energy = -1754.62302112 Ry Harris-Foulkes estimate = -1754.65687724 Ry estimated scf accuracy < 0.18640025 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 5.4 total cpu time spent up to now is 158.7 secs total energy = -1754.62607945 Ry Harris-Foulkes estimate = -1754.63861877 Ry estimated scf accuracy < 0.07352038 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 3.3 total cpu time spent up to now is 176.7 secs total energy = -1754.62742480 Ry Harris-Foulkes estimate = -1754.63130896 Ry estimated scf accuracy < 0.01419188 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-06, avg # of iterations = 7.0 total cpu time spent up to now is 200.2 secs total energy = -1754.62941852 Ry Harris-Foulkes estimate = -1754.62975879 Ry estimated scf accuracy < 0.00098788 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-07, avg # of iterations = 4.5 total cpu time spent up to now is 222.4 secs total energy = -1754.62964203 Ry Harris-Foulkes estimate = -1754.62969865 Ry estimated scf accuracy < 0.00018793 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 240.2 secs total energy = -1754.62965392 Ry Harris-Foulkes estimate = -1754.62966336 Ry estimated scf accuracy < 0.00003848 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 259.5 secs total energy = -1754.62965976 Ry Harris-Foulkes estimate = -1754.62966005 Ry estimated scf accuracy < 0.00000144 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 282.0 secs total energy = -1754.62966020 Ry Harris-Foulkes estimate = -1754.62966024 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.3 total cpu time spent up to now is 299.4 secs total energy = -1754.62966023 Ry Harris-Foulkes estimate = -1754.62966023 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 3.5 total cpu time spent up to now is 319.5 secs total energy = -1754.62966023 Ry Harris-Foulkes estimate = -1754.62966023 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 336.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32671 PWs) bands (ev): -68.9365 -68.9365 -68.9349 -68.9349 -68.9328 -68.9328 -68.9320 -68.9320 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6099 -37.6099 -37.6099 -37.6099 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -18.5825 -18.5825 -18.5825 -18.5825 -18.0877 -18.0877 -18.0877 -18.0877 -14.2727 -14.2727 -14.2726 -14.2726 -14.2725 -14.2725 -14.2725 -14.2725 -14.2557 -14.2557 -14.2557 -14.2557 -14.2556 -14.2556 -14.2556 -14.2556 -11.2986 -11.2986 -11.2985 -11.2985 -11.2982 -11.2982 -11.2980 -11.2980 -11.2904 -11.2904 -11.2903 -11.2903 -11.2903 -11.2903 -11.2901 -11.2901 -11.2727 -11.2727 -11.2727 -11.2727 -11.2726 -11.2726 -11.2725 -11.2725 -9.1749 -9.1749 -9.1749 -9.1749 -5.2362 -5.2362 -5.2338 -5.2338 -4.7766 -4.7766 -4.7760 -4.7760 -3.3827 -3.3827 -3.3628 -3.3628 -3.1349 -3.1349 -3.1348 -3.1348 -2.9119 -2.9119 -2.8621 -2.8621 -2.7308 -2.7308 -2.7306 -2.7306 -1.1304 -1.1304 -0.9503 -0.9503 -0.7433 -0.7433 -0.5839 -0.5839 4.0102 4.0102 4.0111 4.0111 4.9947 4.9947 4.9963 4.9963 5.0557 5.0557 5.0568 5.0568 6.1396 6.1396 6.4122 6.4122 6.7478 6.7478 6.9693 6.9693 7.2601 7.2601 7.4671 7.4671 7.6967 7.6967 7.7629 7.7629 7.8319 7.8319 7.8625 7.8625 8.0187 8.0187 8.2671 8.2671 8.8971 8.8971 8.9203 8.9203 8.9472 8.9472 8.9749 8.9749 9.3225 9.3225 9.3440 9.3440 9.4146 9.4146 9.4484 9.4484 9.7896 9.7896 9.8035 9.8035 10.0955 10.0955 10.3180 10.3180 10.3741 10.3741 10.4122 10.4122 10.4329 10.4329 10.5312 10.5312 10.5920 10.5920 10.6257 10.6257 10.8359 10.8359 10.9431 10.9431 11.1610 11.1610 11.2304 11.2304 11.2483 11.2483 11.5066 11.5066 11.5717 11.5717 12.0561 12.0562 12.0655 12.0793 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 0.8976 0.8976 0.6433 0.6433 0.0100 0.0100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0797 ( 32688 PWs) bands (ev): -68.9357 -68.9357 -68.9355 -68.9355 -68.9331 -68.9331 -68.9330 -68.9330 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6099 -37.6099 -37.6099 -37.6099 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -37.4112 -18.5825 -18.5825 -18.5825 -18.5825 -18.0877 -18.0877 -18.0877 -18.0877 -14.2727 -14.2727 -14.2727 -14.2727 -14.2725 -14.2725 -14.2725 -14.2725 -14.2557 -14.2557 -14.2557 -14.2557 -14.2556 -14.2556 -14.2556 -14.2556 -11.2986 -11.2986 -11.2985 -11.2985 -11.2981 -11.2981 -11.2981 -11.2981 -11.2904 -11.2904 -11.2904 -11.2904 -11.2902 -11.2902 -11.2901 -11.2901 -11.2727 -11.2727 -11.2727 -11.2727 -11.2726 -11.2726 -11.2725 -11.2725 -9.1749 -9.1749 -9.1749 -9.1749 -5.2356 -5.2356 -5.2344 -5.2344 -4.7764 -4.7764 -4.7761 -4.7761 -3.3780 -3.3780 -3.3681 -3.3681 -3.1349 -3.1349 -3.1348 -3.1348 -2.8993 -2.8993 -2.8744 -2.8744 -2.7307 -2.7307 -2.7307 -2.7307 -1.0962 -1.0962 -1.0120 -1.0120 -0.6867 -0.6867 -0.6128 -0.6128 4.0105 4.0105 4.0115 4.0115 4.9952 4.9952 4.9958 4.9958 5.0561 5.0561 5.0564 5.0564 6.1906 6.1906 6.3184 6.3184 6.8282 6.8282 6.9307 6.9307 7.2922 7.2922 7.3826 7.3826 7.7163 7.7163 7.7685 7.7685 7.9144 7.9144 7.9309 7.9309 7.9941 7.9941 8.1546 8.1546 8.9022 8.9022 8.9262 8.9262 8.9296 8.9296 8.9557 8.9557 9.3464 9.3464 9.3714 9.3714 9.3911 9.3911 9.4220 9.4220 9.7956 9.7956 9.8080 9.8080 10.1459 10.1459 10.2536 10.2536 10.3881 10.3881 10.3904 10.3904 10.4293 10.4293 10.5522 10.5522 10.5976 10.5976 10.6030 10.6030 10.8541 10.8541 10.8726 10.8726 11.2729 11.2729 11.3077 11.3077 11.3326 11.3326 11.4411 11.4411 11.5919 11.5919 11.8824 11.8824 12.1032 12.1033 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 0.6024 0.6024 0.1940 0.1940 0.0536 0.0536 0.0058 0.0058 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 32716 PWs) bands (ev): -68.9354 -68.9354 -68.9352 -68.9352 -68.9342 -68.9342 -68.9338 -68.9338 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6100 -37.6100 -37.6100 -37.6100 -37.4113 -37.4113 -37.4113 -37.4113 -37.4112 -37.4112 -37.4112 -37.4112 -18.5785 -18.5785 -18.5785 -18.5785 -18.0788 -18.0788 -18.0788 -18.0788 -14.2727 -14.2727 -14.2726 -14.2726 -14.2722 -14.2722 -14.2721 -14.2721 -14.2554 -14.2554 -14.2554 -14.2554 -14.2552 -14.2552 -14.2552 -14.2552 -11.2982 -11.2982 -11.2980 -11.2980 -11.2976 -11.2976 -11.2975 -11.2975 -11.2910 -11.2910 -11.2908 -11.2908 -11.2902 -11.2902 -11.2901 -11.2901 -11.2718 -11.2718 -11.2718 -11.2718 -11.2717 -11.2717 -11.2717 -11.2717 -9.2373 -9.2373 -9.2373 -9.2373 -5.2499 -5.2499 -5.2486 -5.2486 -4.7541 -4.7541 -4.7539 -4.7539 -3.3626 -3.3626 -3.3527 -3.3527 -3.2094 -3.2094 -3.2088 -3.2088 -2.8680 -2.8680 -2.8433 -2.8433 -2.7261 -2.7261 -2.7254 -2.7254 -0.9270 -0.9270 -0.8255 -0.8255 -0.7172 -0.7172 -0.6284 -0.6284 3.9498 3.9498 3.9538 3.9538 4.9632 4.9632 4.9845 4.9845 5.1863 5.1863 5.1874 5.1874 6.3396 6.3396 6.3710 6.3710 6.5612 6.5612 6.5657 6.5657 7.2619 7.2619 7.3229 7.3229 7.6073 7.6073 7.6574 7.6574 7.7310 7.7310 7.8176 7.8176 8.0965 8.0965 8.1564 8.1564 8.8643 8.8643 8.8886 8.8886 8.9175 8.9175 8.9511 8.9511 9.1692 9.1692 9.2871 9.2871 9.2945 9.2945 9.3649 9.3649 9.5159 9.5159 9.6001 9.6001 9.6536 9.6536 9.7746 9.7746 9.9023 9.9023 9.9983 9.9983 10.0111 10.0111 10.1936 10.1936 10.2198 10.2198 10.3905 10.3905 10.5925 10.5925 10.8311 10.8311 11.2050 11.2050 11.5045 11.5045 11.5799 11.5799 11.8088 11.8088 11.9746 11.9746 12.1941 12.1941 12.3657 12.3657 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 0.9916 0.9916 0.9856 0.9856 0.2800 0.2800 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0797 ( 32690 PWs) bands (ev): -68.9350 -68.9350 -68.9346 -68.9346 -68.9338 -68.9338 -68.9336 -68.9336 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6100 -37.6100 -37.6100 -37.6100 -37.4113 -37.4113 -37.4113 -37.4113 -37.4112 -37.4112 -37.4112 -37.4112 -18.5785 -18.5785 -18.5785 -18.5785 -18.0788 -18.0788 -18.0788 -18.0788 -14.2727 -14.2727 -14.2726 -14.2726 -14.2722 -14.2722 -14.2721 -14.2721 -14.2554 -14.2554 -14.2554 -14.2554 -14.2552 -14.2552 -14.2552 -14.2552 -11.2981 -11.2981 -11.2981 -11.2981 -11.2976 -11.2976 -11.2975 -11.2975 -11.2909 -11.2909 -11.2909 -11.2909 -11.2901 -11.2901 -11.2901 -11.2901 -11.2718 -11.2718 -11.2718 -11.2718 -11.2717 -11.2717 -11.2717 -11.2717 -9.2373 -9.2373 -9.2373 -9.2373 -5.2496 -5.2496 -5.2489 -5.2489 -4.7540 -4.7540 -4.7540 -4.7540 -3.3602 -3.3602 -3.3553 -3.3553 -3.2092 -3.2092 -3.2089 -3.2089 -2.8618 -2.8618 -2.8495 -2.8495 -2.7259 -2.7259 -2.7255 -2.7255 -0.9080 -0.9080 -0.8608 -0.8608 -0.6850 -0.6850 -0.6442 -0.6442 3.9509 3.9509 3.9528 3.9528 4.9684 4.9684 4.9791 4.9791 5.1868 5.1868 5.1873 5.1873 6.3476 6.3476 6.3633 6.3633 6.5621 6.5621 6.5649 6.5649 7.2767 7.2767 7.3070 7.3070 7.6194 7.6194 7.6445 7.6445 7.7513 7.7513 7.7935 7.7935 8.1165 8.1165 8.1461 8.1461 8.8774 8.8774 8.8971 8.8971 8.9122 8.9122 8.9344 8.9344 9.2030 9.2030 9.2637 9.2637 9.3140 9.3140 9.3501 9.3501 9.5144 9.5144 9.5522 9.5522 9.7018 9.7018 9.7803 9.7803 9.8986 9.8986 9.9497 9.9497 10.0460 10.0460 10.1288 10.1288 10.3190 10.3190 10.4229 10.4229 10.5981 10.5981 10.7321 10.7321 11.3095 11.3095 11.4424 11.4424 11.5890 11.5890 11.7188 11.7188 12.0419 12.0419 12.3551 12.3551 12.4157 12.4157 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 0.9985 0.9985 0.9424 0.9424 0.5349 0.5349 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 32718 PWs) bands (ev): -68.9347 -68.9347 -68.9347 -68.9347 -68.9347 -68.9347 -68.9341 -68.9341 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6100 -37.6100 -37.6100 -37.6100 -37.4114 -37.4114 -37.4114 -37.4114 -37.4113 -37.4113 -37.4113 -37.4113 -18.5721 -18.5721 -18.5721 -18.5721 -18.0642 -18.0642 -18.0642 -18.0642 -14.2727 -14.2727 -14.2725 -14.2725 -14.2717 -14.2717 -14.2715 -14.2715 -14.2552 -14.2552 -14.2551 -14.2551 -14.2545 -14.2545 -14.2544 -14.2544 -11.2983 -11.2983 -11.2981 -11.2981 -11.2963 -11.2963 -11.2961 -11.2961 -11.2921 -11.2921 -11.2918 -11.2918 -11.2899 -11.2899 -11.2896 -11.2896 -11.2705 -11.2705 -11.2704 -11.2704 -11.2701 -11.2701 -11.2699 -11.2699 -9.3350 -9.3350 -9.3350 -9.3350 -5.2769 -5.2769 -5.2766 -5.2766 -4.7225 -4.7225 -4.7219 -4.7219 -3.4029 -3.4029 -3.4026 -3.4026 -3.2285 -3.2285 -3.2253 -3.2253 -2.8316 -2.8316 -2.8248 -2.8248 -2.7042 -2.7042 -2.6985 -2.6985 -0.7582 -0.7582 -0.7281 -0.7281 -0.5620 -0.5620 -0.5331 -0.5331 3.8185 3.8185 3.8325 3.8325 4.9957 4.9957 5.0066 5.0066 5.4518 5.4518 5.4527 5.4527 5.7539 5.7539 5.9599 5.9599 6.1212 6.1212 6.3426 6.3426 7.2991 7.2991 7.4083 7.4083 7.5058 7.5058 7.6422 7.6422 7.9931 7.9931 8.0212 8.0212 8.1316 8.1316 8.2191 8.2191 8.8586 8.8586 8.9243 8.9243 8.9405 8.9405 8.9961 8.9961 9.0359 9.0359 9.1050 9.1050 9.1477 9.1477 9.1689 9.1689 9.1909 9.1909 9.2009 9.2009 9.2599 9.2599 9.3455 9.3455 9.3848 9.3848 9.4694 9.4694 9.5072 9.5072 9.6257 9.6257 9.8690 9.8690 10.1165 10.1165 10.1922 10.1922 10.5296 10.5296 11.1771 11.1771 11.4834 11.4834 11.9424 11.9424 12.1992 12.1992 12.3888 12.3888 12.4656 12.4656 12.6991 12.6992 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 0.9989 0.9989 0.6168 0.6168 0.0826 0.0826 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 k = 0.0000 0.4619 0.0797 ( 32755 PWs) bands (ev): -68.9356 -68.9356 -68.9354 -68.9354 -68.9349 -68.9349 -68.9346 -68.9346 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6100 -37.6100 -37.6100 -37.6100 -37.4114 -37.4114 -37.4114 -37.4114 -37.4113 -37.4113 -37.4113 -37.4113 -18.5721 -18.5721 -18.5721 -18.5721 -18.0642 -18.0642 -18.0642 -18.0642 -14.2726 -14.2726 -14.2726 -14.2726 -14.2716 -14.2716 -14.2715 -14.2715 -14.2552 -14.2552 -14.2551 -14.2551 -14.2544 -14.2544 -14.2544 -14.2544 -11.2982 -11.2982 -11.2981 -11.2981 -11.2962 -11.2962 -11.2961 -11.2961 -11.2920 -11.2920 -11.2919 -11.2919 -11.2898 -11.2898 -11.2896 -11.2896 -11.2705 -11.2705 -11.2704 -11.2704 -11.2700 -11.2700 -11.2700 -11.2700 -9.3350 -9.3350 -9.3350 -9.3350 -5.2768 -5.2768 -5.2767 -5.2767 -4.7224 -4.7224 -4.7220 -4.7220 -3.4028 -3.4028 -3.4027 -3.4027 -3.2277 -3.2277 -3.2261 -3.2261 -2.8299 -2.8299 -2.8265 -2.8265 -2.7028 -2.7028 -2.6999 -2.6999 -0.7514 -0.7514 -0.7365 -0.7365 -0.5539 -0.5539 -0.5396 -0.5396 3.8217 3.8217 3.8287 3.8287 4.9982 4.9982 5.0039 5.0039 5.4519 5.4519 5.4522 5.4522 5.7886 5.7886 5.8802 5.8802 6.2039 6.2039 6.3032 6.3032 7.3176 7.3176 7.3664 7.3664 7.5526 7.5526 7.6149 7.6149 8.0022 8.0022 8.0165 8.0165 8.1524 8.1524 8.1969 8.1969 8.8811 8.8811 8.9219 8.9219 8.9362 8.9362 8.9552 8.9552 9.0619 9.0619 9.0904 9.0904 9.1528 9.1528 9.1641 9.1641 9.2016 9.2016 9.2168 9.2168 9.2412 9.2412 9.3033 9.3033 9.3720 9.3720 9.4111 9.4111 9.5886 9.5886 9.6160 9.6160 9.9810 9.9810 10.1236 10.1236 10.1922 10.1922 10.3851 10.3851 11.2597 11.2597 11.4025 11.4025 12.0267 12.0267 12.1457 12.1457 12.4544 12.4544 12.4967 12.4967 12.6817 12.6817 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 0.9997 0.9997 0.9728 0.9728 0.1873 0.1873 0.0128 0.0128 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 = 0.2000 0.3464-0.0000 ( 32731 PWs) bands (ev): -68.9351 -68.9351 -68.9348 -68.9348 -68.9345 -68.9345 -68.9345 -68.9345 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6100 -37.6100 -37.6100 -37.6100 -37.4114 -37.4114 -37.4114 -37.4114 -37.4113 -37.4113 -37.4112 -37.4112 -18.5733 -18.5733 -18.5733 -18.5733 -18.0670 -18.0670 -18.0670 -18.0670 -14.2726 -14.2726 -14.2726 -14.2726 -14.2718 -14.2718 -14.2716 -14.2716 -14.2553 -14.2553 -14.2551 -14.2551 -14.2546 -14.2546 -14.2545 -14.2545 -11.2979 -11.2979 -11.2978 -11.2978 -11.2968 -11.2968 -11.2966 -11.2966 -11.2919 -11.2919 -11.2915 -11.2915 -11.2899 -11.2899 -11.2897 -11.2897 -11.2710 -11.2710 -11.2707 -11.2707 -11.2703 -11.2703 -11.2703 -11.2703 -9.3236 -9.3236 -9.3088 -9.3088 -5.2704 -5.2704 -5.2700 -5.2700 -4.8019 -4.8019 -4.6544 -4.6544 -3.3695 -3.3695 -3.3676 -3.3676 -3.2586 -3.2586 -3.2554 -3.2554 -2.8832 -2.8832 -2.8632 -2.8632 -2.7438 -2.7438 -2.5784 -2.5784 -0.6913 -0.6913 -0.6873 -0.6873 -0.6558 -0.6558 -0.6458 -0.6458 3.8467 3.8467 3.8583 3.8583 4.9686 4.9686 4.9745 4.9745 5.3833 5.3833 5.4593 5.4593 6.0182 6.0182 6.1597 6.1597 6.2338 6.2338 6.4262 6.4262 7.1850 7.1850 7.2219 7.2219 7.4525 7.4525 7.5462 7.5462 7.8364 7.8364 7.9206 7.9206 7.9929 7.9929 8.1200 8.1200 8.8785 8.8785 8.9334 8.9334 8.9700 8.9700 9.0042 9.0042 9.0285 9.0285 9.0560 9.0560 9.1605 9.1605 9.1906 9.1906 9.2048 9.2048 9.2437 9.2437 9.4615 9.4615 9.5473 9.5473 9.5638 9.5638 9.6067 9.6067 9.6729 9.6729 9.7724 9.7724 9.8828 9.8828 10.0833 10.0833 10.2073 10.2073 10.3322 10.3322 11.6942 11.6942 11.8590 11.8590 11.9136 11.9136 12.2722 12.2722 12.3671 12.3671 12.4882 12.4882 12.8309 12.8310 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 0.9997 0.9997 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 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 = 0.2000 0.3464 0.0797 ( 32733 PWs) bands (ev): -68.9349 -68.9349 -68.9348 -68.9348 -68.9348 -68.9348 -68.9345 -68.9345 -38.7452 -38.7452 -38.7452 -38.7452 -38.7443 -38.7443 -38.7443 -38.7443 -37.6112 -37.6112 -37.6112 -37.6112 -37.6100 -37.6100 -37.6100 -37.6100 -37.4114 -37.4114 -37.4114 -37.4114 -37.4113 -37.4113 -37.4112 -37.4112 -18.5733 -18.5733 -18.5733 -18.5733 -18.0670 -18.0670 -18.0670 -18.0670 -14.2726 -14.2726 -14.2726 -14.2726 -14.2718 -14.2718 -14.2716 -14.2716 -14.2553 -14.2553 -14.2551 -14.2551 -14.2546 -14.2546 -14.2546 -14.2546 -11.2979 -11.2979 -11.2978 -11.2978 -11.2967 -11.2967 -11.2966 -11.2966 -11.2919 -11.2919 -11.2916 -11.2916 -11.2899 -11.2899 -11.2897 -11.2897 -11.2710 -11.2710 -11.2707 -11.2707 -11.2703 -11.2703 -11.2703 -11.2703 -9.3236 -9.3236 -9.3088 -9.3088 -5.2703 -5.2703 -5.2701 -5.2701 -4.8019 -4.8019 -4.6544 -4.6544 -3.3693 -3.3693 -3.3677 -3.3677 -3.2578 -3.2578 -3.2562 -3.2562 -2.8831 -2.8831 -2.8631 -2.8631 -2.7439 -2.7439 -2.5784 -2.5784 -0.6913 -0.6913 -0.6871 -0.6871 -0.6558 -0.6558 -0.6459 -0.6459 3.8467 3.8467 3.8583 3.8583 4.9686 4.9686 4.9746 4.9746 5.3834 5.3834 5.4593 5.4593 6.0307 6.0307 6.1193 6.1193 6.2667 6.2667 6.4228 6.4228 7.1913 7.1913 7.2128 7.2128 7.4562 7.4562 7.5384 7.5384 7.8521 7.8521 7.8933 7.8933 8.0344 8.0344 8.0948 8.0948 8.8919 8.8919 8.9229 8.9229 8.9554 8.9554 8.9873 8.9873 9.0488 9.0488 9.0724 9.0724 9.1612 9.1612 9.1898 9.1898 9.2167 9.2167 9.2435 9.2435 9.4330 9.4330 9.4787 9.4787 9.5961 9.5961 9.6400 9.6400 9.6782 9.6782 9.7217 9.7217 10.0021 10.0021 10.1115 10.1115 10.1828 10.1828 10.2491 10.2491 11.7190 11.7190 11.7980 11.7980 12.0631 12.0631 12.2042 12.2042 12.4125 12.4125 12.5543 12.5543 12.6935 12.6935 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 0.9997 0.9997 0.0026 0.0026 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 k = 0.2000 0.5774-0.0000 ( 32807 PWs) bands (ev): -68.9361 -68.9361 -68.9361 -68.9361 -68.9357 -68.9357 -68.9352 -68.9352 -38.7452 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5.6197 5.6197 5.8263 5.8263 5.9649 5.9649 6.1470 6.1470 6.3226 6.3226 7.0126 7.0126 7.0279 7.0279 7.3560 7.3560 7.5524 7.5524 7.8438 7.8438 7.8723 7.8723 7.9915 7.9915 8.0570 8.0570 8.8378 8.8378 8.9307 8.9307 8.9820 8.9820 9.0177 9.0177 9.0345 9.0345 9.0582 9.0582 9.0951 9.0951 9.1135 9.1135 9.1815 9.1815 9.1938 9.1938 9.3297 9.3297 9.3514 9.3514 9.4335 9.4335 9.4648 9.4648 9.5368 9.5368 9.6311 9.6311 9.7414 9.7414 9.8889 9.8889 9.9663 9.9663 10.0086 10.0086 11.6986 11.6986 12.0913 12.0913 12.2932 12.2932 12.4952 12.4952 12.6305 12.6305 12.6669 12.6669 12.8118 12.8118 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 0.8375 0.8375 0.5104 0.5104 0.0025 0.0025 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 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 0.5774 0.0797 ( 32802 PWs) bands (ev): -68.9360 -68.9360 -68.9359 -68.9359 -68.9354 -68.9354 -68.9354 -68.9354 -38.7452 -38.7452 -38.7452 -38.7452 -38.7444 -38.7444 -38.7443 -38.7443 -37.6113 -37.6113 -37.6112 -37.6112 -37.6101 -37.6101 -37.6100 -37.6100 -37.4115 -37.4115 -37.4114 -37.4114 -37.4113 -37.4113 -37.4113 -37.4113 -18.5701 -18.5701 -18.5701 -18.5701 -18.0596 -18.0596 -18.0596 -18.0596 -14.2726 -14.2726 -14.2726 -14.2726 -14.2716 -14.2716 -14.2713 -14.2713 -14.2552 -14.2552 -14.2550 -14.2550 -14.2542 -14.2542 -14.2541 -14.2541 -11.2977 -11.2977 -11.2976 -11.2976 -11.2964 -11.2964 -11.2962 -11.2962 -11.2925 -11.2925 -11.2919 -11.2919 -11.2897 -11.2897 -11.2893 -11.2893 -11.2705 -11.2705 -11.2701 -11.2701 -11.2695 -11.2695 -11.2694 -11.2694 -9.3750 -9.3750 -9.3518 -9.3518 -5.2840 -5.2840 -5.2838 -5.2838 -4.8326 -4.8326 -4.5953 -4.5953 -3.3988 -3.3988 -3.3956 -3.3956 -3.2596 -3.2596 -3.2585 -3.2585 -2.9629 -2.9629 -2.8639 -2.8639 -2.6873 -2.6873 -2.4920 -2.4920 -0.6854 -0.6854 -0.6615 -0.6615 -0.5462 -0.5462 -0.5119 -0.5119 3.7612 3.7612 3.7827 3.7827 4.9928 4.9928 4.9991 4.9991 5.5247 5.5247 5.6194 5.6194 5.8452 5.8452 5.9358 5.9358 6.1568 6.1568 6.3228 6.3228 7.0137 7.0137 7.0270 7.0270 7.3605 7.3605 7.5478 7.5478 7.8438 7.8438 7.8663 7.8663 8.0101 8.0101 8.0471 8.0471 8.8400 8.8400 8.9220 8.9220 8.9913 8.9913 9.0131 9.0131 9.0257 9.0257 9.0585 9.0585 9.0954 9.0954 9.1177 9.1177 9.1836 9.1836 9.1904 9.1904 9.3235 9.3235 9.3503 9.3503 9.4403 9.4403 9.4690 9.4690 9.5668 9.5668 9.6184 9.6184 9.7698 9.7698 9.8480 9.8480 9.9723 9.9723 9.9926 9.9926 11.8006 11.8006 11.9992 11.9992 12.3363 12.3363 12.4182 12.4182 12.6218 12.6218 12.6569 12.6569 12.8704 12.8704 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 0.8905 0.8905 0.5321 0.5321 0.0015 0.0015 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 the Fermi energy is 9.3520 ev ! total energy = -1754.62966023 Ry Harris-Foulkes estimate = -1754.62966023 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -997.54611352 Ry hartree contribution = 570.07241656 Ry xc contribution = -315.58324320 Ry ewald contribution = -1011.57130664 Ry smearing contrib. (-TS) = -0.00141343 Ry convergence has been achieved in 15 iterations Writing output data file Ba2Mn2Bi2O.save init_run : 6.99s CPU 7.27s WALL ( 1 calls) electrons : 319.89s CPU 326.04s WALL ( 1 calls) Called by init_run: wfcinit : 5.57s CPU 5.65s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 277.26s CPU 279.18s WALL ( 15 calls) sum_band : 38.20s CPU 40.51s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.24s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.24s CPU 0.22s WALL ( 16 calls) newd : 3.92s CPU 5.88s WALL ( 16 calls) mix_rho : 0.24s CPU 0.24s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.63s WALL ( 310 calls) cegterg : 265.70s CPU 267.45s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.76s WALL ( 150 calls) addusdens : 2.16s CPU 4.10s WALL ( 15 calls) Called by *egterg: h_psi : 162.54s CPU 163.87s WALL ( 769 calls) s_psi : 13.59s CPU 13.63s WALL ( 769 calls) g_psi : 0.32s CPU 0.31s WALL ( 609 calls) cdiaghg : 53.78s CPU 53.98s WALL ( 759 calls) cegterg:over : 14.68s CPU 14.68s WALL ( 609 calls) cegterg:upda : 12.50s CPU 12.48s WALL ( 609 calls) cegterg:last : 4.70s CPU 4.70s WALL ( 150 calls) cdiaghg:chol : 2.61s CPU 2.60s WALL ( 759 calls) cdiaghg:inve : 2.10s CPU 2.12s WALL ( 759 calls) cdiaghg:para : 4.32s CPU 4.36s WALL ( 1518 calls) Called by h_psi: h_psi:vloc : 133.39s CPU 134.75s WALL ( 769 calls) h_psi:vnl : 28.22s CPU 28.17s WALL ( 769 calls) add_vuspsi : 13.75s CPU 13.77s WALL ( 769 calls) General routines calbec : 20.08s CPU 20.04s WALL ( 919 calls) fft : 0.59s CPU 0.64s WALL ( 480 calls) ffts : 0.13s CPU 0.12s WALL ( 124 calls) fftw : 152.42s CPU 153.83s WALL ( 374600 calls) interpolate : 0.32s CPU 0.30s WALL ( 124 calls) Parallel routines fft_scatter : 75.20s CPU 75.98s WALL ( 375204 calls) PWSCF : 5m40.42s CPU 5m52.10s WALL This run was terminated on: 21:24:46 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=