Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:45:54 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 & 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 255 148 40 14521 6409 910 Max 256 149 41 14526 6433 913 Sum 9199 5353 1459 522859 231125 32823 bravais-lattice index = 14 lattice parameter (alat) = 20.3089 a.u. unit-cell volume = 5310.7389 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 20.308885 celldm(2)= 1.000000 celldm(3)= 0.732093 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 0.732093 ) 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 1.365947 ) PseudoPot. # 1 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.3660463 ) 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 ) ( 0.3660463 ) 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 ) ( 0.3660463 ) 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 ) ( 0.3660463 ) 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 ) ( 0.3660463 ) 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 ) ( 0.3660463 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3414868), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6829736), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3414868), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.6829736), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3414868), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.6829736), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 522859 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 231125 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.24 Mb ( 1620, 212) NL pseudopotentials 8.75 Mb ( 810, 708) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.11 Mb ( 14523) G-vector shells 0.05 Mb ( 5911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.96 Mb ( 1620, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.58 Mb ( 708, 2, 212) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 175.93825, renormalised to 176.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 13.7 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 50.1 secs total energy = -1028.26634387 Ry Harris-Foulkes estimate = -1030.32521098 Ry estimated scf accuracy < 2.59728483 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 6.0 total cpu time spent up to now is 86.3 secs total energy = -1026.96615546 Ry Harris-Foulkes estimate = -1032.11915302 Ry estimated scf accuracy < 15.41951025 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.7 total cpu time spent up to now is 120.5 secs total energy = -1029.90492608 Ry Harris-Foulkes estimate = -1029.98900767 Ry estimated scf accuracy < 0.36398047 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 146.0 secs total energy = -1029.88612162 Ry Harris-Foulkes estimate = -1029.92357492 Ry estimated scf accuracy < 0.14982337 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 3.9 total cpu time spent up to now is 172.6 secs total energy = -1029.88136550 Ry Harris-Foulkes estimate = -1029.89720262 Ry estimated scf accuracy < 0.03337921 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 8.9 total cpu time spent up to now is 218.2 secs total energy = -1029.89003441 Ry Harris-Foulkes estimate = -1029.89218136 Ry estimated scf accuracy < 0.00525367 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 4.7 total cpu time spent up to now is 248.4 secs total energy = -1029.89083659 Ry Harris-Foulkes estimate = -1029.89086833 Ry estimated scf accuracy < 0.00006581 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 286.2 secs total energy = -1029.89088520 Ry Harris-Foulkes estimate = -1029.89088813 Ry estimated scf accuracy < 0.00000731 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 315.5 secs total energy = -1029.89088678 Ry Harris-Foulkes estimate = -1029.89088669 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 350.7 secs total energy = -1029.89088686 Ry Harris-Foulkes estimate = -1029.89088695 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 379.7 secs total energy = -1029.89088689 Ry Harris-Foulkes estimate = -1029.89088690 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-12, avg # of iterations = 3.0 total cpu time spent up to now is 409.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28893 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6349 -29.6349 -29.6346 -29.6346 -29.6200 -29.6200 -29.6200 -29.6200 -29.6199 -29.6199 -29.6199 -29.6199 -13.2225 -13.2225 -13.2215 -13.2215 -12.6255 -12.6255 -12.6238 -12.6238 -12.4833 -12.4833 -12.4783 -12.4783 -12.4391 -12.4391 -12.4247 -12.4247 -12.0619 -12.0619 -12.0614 -12.0614 -11.5831 -11.5831 -11.5758 -11.5758 -11.4521 -11.4521 -11.4521 -11.4521 -11.4024 -11.4024 -11.3784 -11.3784 -11.3656 -11.3656 -11.3584 -11.3584 -11.3280 -11.3280 -11.3215 -11.3215 -11.2508 -11.2508 -11.2472 -11.2472 -11.2044 -11.2044 -11.1991 -11.1991 -9.7914 -9.7914 -9.7875 -9.7875 -7.4483 -7.4483 -7.2082 -7.2082 -7.2077 -7.2077 -7.1012 -7.1012 -7.0379 -7.0379 -7.0367 -7.0367 -6.3572 -6.3572 -6.2802 -6.2802 -6.2524 -6.2524 -6.2495 -6.2495 -6.1531 -6.1531 -6.1527 -6.1527 1.1573 1.1573 1.2905 1.2905 1.2983 1.2983 1.3862 1.3862 1.6714 1.6714 1.8077 1.8077 1.9418 1.9418 1.9796 1.9796 2.0612 2.0612 2.1596 2.1596 2.2347 2.2347 2.3043 2.3043 2.3387 2.3387 2.4729 2.4729 2.5474 2.5474 2.6520 2.6520 2.7462 2.7462 2.8249 2.8249 2.8946 2.8946 2.9472 2.9472 2.9501 2.9501 3.0343 3.0343 3.0378 3.0378 3.0512 3.0512 3.2662 3.2662 3.2930 3.2930 3.3601 3.3601 3.4135 3.4135 3.4462 3.4462 3.6051 3.6051 3.6566 3.6566 3.6986 3.6986 3.7475 3.7475 3.9285 3.9285 3.9586 3.9586 3.9993 3.9993 4.0426 4.0426 4.2054 4.2054 4.2559 4.2559 4.5181 4.5181 4.7356 4.7356 4.8184 4.8184 7.9226 7.9226 8.1673 8.1673 8.5439 8.5439 8.6193 8.6193 8.6374 8.6374 8.8725 8.8725 8.8864 8.8864 9.0441 9.0441 9.0456 9.0456 9.1482 9.1482 9.1684 9.1684 9.1706 9.1706 9.3381 9.3381 9.4281 9.4282 9.4303 9.4303 9.5242 9.5242 9.5420 9.5421 9.6344 9.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3415 ( 28940 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6348 -29.6348 -29.6346 -29.6346 -29.6200 -29.6200 -29.6200 -29.6200 -29.6199 -29.6199 -29.6199 -29.6199 -13.2230 -13.2230 -13.2223 -13.2223 -12.6255 -12.6255 -12.6243 -12.6243 -12.4826 -12.4826 -12.4791 -12.4791 -12.4372 -12.4372 -12.4270 -12.4270 -12.0604 -12.0604 -12.0600 -12.0600 -11.5843 -11.5843 -11.5775 -11.5775 -11.4461 -11.4461 -11.4449 -11.4449 -11.4027 -11.4027 -11.3836 -11.3836 -11.3639 -11.3639 -11.3577 -11.3577 -11.3260 -11.3260 -11.3220 -11.3220 -11.2552 -11.2552 -11.2533 -11.2533 -11.2033 -11.2033 -11.1996 -11.1996 -9.7907 -9.7907 -9.7882 -9.7882 -7.3979 -7.3979 -7.1842 -7.1842 -7.1839 -7.1839 -7.1512 -7.1512 -7.0636 -7.0636 -7.0629 -7.0629 -6.3487 -6.3487 -6.2957 -6.2957 -6.2379 -6.2379 -6.2357 -6.2357 -6.1673 -6.1673 -6.1672 -6.1672 1.2017 1.2017 1.3336 1.3336 1.3906 1.3906 1.5040 1.5040 1.6511 1.6511 1.6902 1.6902 1.9620 1.9620 1.9977 1.9977 2.0318 2.0318 2.1260 2.1260 2.2704 2.2704 2.2874 2.2874 2.3583 2.3583 2.4864 2.4864 2.5489 2.5489 2.7411 2.7411 2.7646 2.7646 2.7995 2.7995 2.8864 2.8864 2.9005 2.9005 2.9257 2.9257 3.0138 3.0138 3.0455 3.0455 3.0489 3.0489 3.1806 3.1806 3.2603 3.2603 3.3172 3.3172 3.3949 3.3949 3.4940 3.4940 3.5117 3.5117 3.5695 3.5695 3.6336 3.6336 3.7249 3.7249 3.9051 3.9051 4.0020 4.0020 4.0568 4.0568 4.1435 4.1435 4.2776 4.2776 4.3341 4.3341 4.5026 4.5026 4.5694 4.5694 4.7365 4.7365 8.1296 8.1296 8.1643 8.1643 8.3714 8.3714 8.6234 8.6234 8.6367 8.6367 8.9051 8.9051 8.9130 8.9130 9.0946 9.0946 9.1049 9.1049 9.1136 9.1136 9.2158 9.2158 9.3190 9.3191 9.3192 9.3192 9.3796 9.3796 9.3857 9.3858 9.3994 9.3994 9.4070 9.4070 9.6307 9.6309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6830 ( 28928 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6347 -29.6347 -29.6347 -29.6347 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -13.2233 -13.2233 -13.2233 -13.2233 -12.6252 -12.6252 -12.6252 -12.6252 -12.4809 -12.4809 -12.4809 -12.4809 -12.4323 -12.4323 -12.4323 -12.4323 -12.0587 -12.0587 -12.0587 -12.0587 -11.5824 -11.5824 -11.5824 -11.5824 -11.4381 -11.4381 -11.4381 -11.4381 -11.3965 -11.3965 -11.3965 -11.3965 -11.3595 -11.3595 -11.3595 -11.3595 -11.3232 -11.3232 -11.3232 -11.3232 -11.2597 -11.2597 -11.2597 -11.2597 -11.2011 -11.2011 -11.2011 -11.2011 -9.7895 -9.7895 -9.7895 -9.7895 -7.2747 -7.2747 -7.2747 -7.2747 -7.1247 -7.1247 -7.1247 -7.1247 -7.1246 -7.1246 -7.1246 -7.1246 -6.3255 -6.3255 -6.3255 -6.3255 -6.2025 -6.2025 -6.2025 -6.2025 -6.2016 -6.2016 -6.2016 -6.2016 1.2537 1.2537 1.2537 1.2537 1.5447 1.5447 1.5447 1.5447 1.7490 1.7490 1.7490 1.7490 1.9735 1.9735 1.9735 1.9735 2.1566 2.1566 2.1566 2.1566 2.2049 2.2049 2.2049 2.2049 2.4356 2.4356 2.4356 2.4356 2.6153 2.6153 2.6153 2.6153 2.6592 2.6592 2.6592 2.6592 2.9319 2.9319 2.9319 2.9319 2.9321 2.9321 2.9321 2.9321 3.0583 3.0583 3.0583 3.0583 3.1249 3.1249 3.1249 3.1249 3.4102 3.4102 3.4102 3.4102 3.4388 3.4388 3.4388 3.4388 3.5455 3.5455 3.5455 3.5455 3.8846 3.8846 3.8846 3.8846 4.0207 4.0207 4.0207 4.0207 4.2395 4.2395 4.2395 4.2395 4.5178 4.5178 4.5178 4.5178 4.5392 4.5392 4.5392 4.5392 8.0501 8.0501 8.0501 8.0501 8.6824 8.6824 8.6824 8.6824 8.7620 8.7620 8.7620 8.7620 8.7721 8.7721 8.7721 8.7721 9.1847 9.1847 9.1847 9.1847 9.2024 9.2024 9.2024 9.2024 9.5569 9.5570 9.5570 9.5570 9.5605 9.5605 9.5606 9.5606 9.6275 9.6275 9.6276 9.6277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28874 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6348 -29.6348 -29.6346 -29.6346 -29.6201 -29.6201 -29.6200 -29.6200 -29.6199 -29.6199 -29.6198 -29.6198 -13.2224 -13.2220 -13.2216 -13.2211 -12.6253 -12.6247 -12.6242 -12.6237 -12.4820 -12.4820 -12.4791 -12.4791 -12.4370 -12.4359 -12.4286 -12.4276 -12.0629 -12.0628 -12.0612 -12.0608 -11.5815 -11.5815 -11.5772 -11.5772 -11.4525 -11.4521 -11.4517 -11.4514 -11.3985 -11.3961 -11.3850 -11.3829 -11.3630 -11.3627 -11.3590 -11.3588 -11.3291 -11.3261 -11.3241 -11.3211 -11.2521 -11.2504 -11.2487 -11.2471 -11.2051 -11.2051 -11.2021 -11.2021 -9.7891 -9.7878 -9.7866 -9.7856 -7.4010 -7.4008 -7.2710 -7.2704 -7.2119 -7.2118 -7.0780 -7.0773 -7.0464 -7.0450 -7.0372 -7.0371 -6.4005 -6.3998 -6.2768 -6.2767 -6.2363 -6.2354 -6.2090 -6.2075 -6.1625 -6.1615 -6.1588 -6.1581 1.1819 1.1939 1.2620 1.2819 1.3119 1.3239 1.4681 1.4697 1.5906 1.6056 1.7206 1.7657 1.8093 1.8704 1.9131 1.9830 2.0582 2.0632 2.1604 2.1726 2.2621 2.2640 2.2973 2.2983 2.3997 2.4041 2.4796 2.4909 2.5815 2.6466 2.6884 2.6952 2.7379 2.7653 2.7708 2.8117 2.8538 2.8645 2.9135 2.9200 2.9632 2.9662 2.9890 3.0210 3.0251 3.0868 3.1076 3.1639 3.2142 3.2614 3.3095 3.3158 3.3566 3.3667 3.3953 3.4037 3.4480 3.4672 3.5434 3.5825 3.6169 3.6201 3.6347 3.6922 3.8006 3.8021 3.8420 3.8641 3.9215 3.9430 4.0325 4.0513 4.1351 4.1377 4.2612 4.3493 4.3930 4.3933 4.4617 4.4752 4.4979 4.5553 4.7493 4.7594 8.3566 8.3613 8.4414 8.4450 8.5556 8.5578 8.6624 8.6682 8.6756 8.6873 8.7821 8.7914 8.8389 8.8537 8.8839 8.8852 9.0874 9.1041 9.1275 9.1506 9.1612 9.1615 9.2155 9.2425 9.3842 9.3870 9.4196 9.4247 9.4372 9.4374 9.5174 9.5248 9.5681 9.5682 9.5894 9.5966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3415 ( 28895 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6348 -29.6348 -29.6347 -29.6347 -29.6200 -29.6200 -29.6200 -29.6200 -29.6199 -29.6199 -29.6199 -29.6199 -13.2229 -13.2226 -13.2223 -13.2219 -12.6254 -12.6249 -12.6245 -12.6242 -12.4815 -12.4815 -12.4794 -12.4794 -12.4359 -12.4351 -12.4300 -12.4292 -12.0611 -12.0611 -12.0599 -12.0596 -11.5835 -11.5835 -11.5780 -11.5780 -11.4457 -11.4452 -11.4449 -11.4448 -11.3995 -11.3975 -11.3884 -11.3865 -11.3621 -11.3621 -11.3582 -11.3582 -11.3274 -11.3254 -11.3237 -11.3219 -11.2565 -11.2556 -11.2541 -11.2533 -11.2041 -11.2041 -11.2019 -11.2019 -9.7886 -9.7876 -9.7870 -9.7863 -7.3573 -7.3571 -7.2462 -7.2451 -7.1872 -7.1871 -7.1175 -7.1171 -7.0763 -7.0753 -7.0635 -7.0635 -6.3833 -6.3830 -6.2967 -6.2965 -6.2255 -6.2249 -6.2039 -6.2029 -6.1734 -6.1727 -6.1688 -6.1683 1.2525 1.2586 1.3319 1.3482 1.3905 1.3931 1.5225 1.5272 1.5855 1.6219 1.6645 1.7004 1.8244 1.8668 1.9040 1.9737 2.0144 2.0381 2.1602 2.1740 2.2103 2.2504 2.3090 2.3657 2.4263 2.4285 2.4877 2.5077 2.5608 2.6345 2.6758 2.6941 2.7286 2.7515 2.8033 2.8165 2.8299 2.8557 2.8859 2.9297 2.9325 2.9510 2.9943 3.0242 3.0653 3.0680 3.1253 3.1380 3.1666 3.1900 3.2137 3.2354 3.2948 3.3073 3.3434 3.3852 3.3869 3.4108 3.5149 3.5685 3.6412 3.6531 3.6936 3.7144 3.7606 3.8131 3.8905 3.9047 3.9834 3.9879 4.0406 4.0614 4.1387 4.2093 4.2610 4.3180 4.3365 4.3413 4.4430 4.4599 4.4923 4.5105 4.7004 4.7009 8.2717 8.2730 8.3567 8.3588 8.6340 8.6362 8.7100 8.7115 8.7479 8.7523 8.8515 8.8557 8.9006 8.9070 8.9363 8.9423 9.0429 9.0474 9.1313 9.1431 9.1665 9.1756 9.2709 9.2746 9.2875 9.3038 9.3523 9.3534 9.3644 9.3700 9.4742 9.4754 9.5456 9.5503 9.6099 9.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.6830 ( 28866 PWs) bands (ev): -29.8622 -29.8622 -29.8621 -29.8621 -29.6347 -29.6347 -29.6347 -29.6347 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -13.2231 -13.2231 -13.2231 -13.2231 -12.6250 -12.6250 -12.6250 -12.6250 -12.4804 -12.4804 -12.4804 -12.4804 -12.4329 -12.4329 -12.4329 -12.4329 -12.0590 -12.0590 -12.0589 -12.0589 -11.5823 -11.5823 -11.5823 -11.5823 -11.4373 -11.4373 -11.4372 -11.4372 -11.3963 -11.3963 -11.3963 -11.3963 -11.3593 -11.3593 -11.3593 -11.3593 -11.3240 -11.3240 -11.3239 -11.3239 -11.2604 -11.2604 -11.2604 -11.2604 -11.2025 -11.2025 -11.2025 -11.2025 -9.7875 -9.7875 -9.7874 -9.7874 -7.2581 -7.2581 -7.2572 -7.2572 -7.1416 -7.1416 -7.1405 -7.1405 -7.1260 -7.1260 -7.1259 -7.1259 -6.3413 -6.3413 -6.3411 -6.3411 -6.1995 -6.1995 -6.1993 -6.1993 -6.1885 -6.1885 -6.1885 -6.1885 1.2968 1.2968 1.2998 1.2998 1.5311 1.5311 1.5411 1.5411 1.6701 1.6701 1.7472 1.7472 1.8869 1.8869 1.9439 1.9439 2.1059 2.1059 2.1274 2.1274 2.2372 2.2372 2.2984 2.2984 2.4726 2.4726 2.5002 2.5002 2.6028 2.6028 2.6113 2.6113 2.6442 2.6442 2.6875 2.6875 2.7850 2.7850 2.8373 2.8373 2.9584 2.9584 2.9890 2.9890 3.0223 3.0223 3.0642 3.0642 3.1961 3.1961 3.1986 3.1986 3.3001 3.3001 3.3123 3.3123 3.4506 3.4506 3.4739 3.4739 3.6940 3.6940 3.7499 3.7499 3.8549 3.8549 3.9297 3.9297 4.0284 4.0284 4.0489 4.0489 4.1873 4.1873 4.2428 4.2428 4.3876 4.3876 4.4377 4.4377 4.5375 4.5375 4.5441 4.5441 8.2956 8.2956 8.2990 8.2990 8.6587 8.6587 8.6652 8.6652 8.7909 8.7909 8.8008 8.8008 8.8741 8.8741 8.8860 8.8860 9.0934 9.0934 9.0997 9.0997 9.1884 9.1884 9.1978 9.1978 9.2846 9.2846 9.2970 9.2970 9.3911 9.3911 9.3937 9.3937 9.6787 9.6788 9.6859 9.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28932 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6347 -29.6347 -29.6347 -29.6347 -29.6201 -29.6201 -29.6200 -29.6200 -29.6200 -29.6200 -29.6198 -29.6198 -13.2224 -13.2215 -13.2215 -13.2211 -12.6251 -12.6243 -12.6243 -12.6239 -12.4810 -12.4810 -12.4798 -12.4798 -12.4340 -12.4320 -12.4320 -12.4318 -12.0636 -12.0620 -12.0620 -12.0604 -11.5795 -11.5795 -11.5791 -11.5791 -11.4525 -11.4519 -11.4519 -11.4511 -11.3922 -11.3922 -11.3913 -11.3862 -11.3633 -11.3633 -11.3579 -11.3579 -11.3297 -11.3249 -11.3249 -11.3219 -11.2513 -11.2510 -11.2510 -11.2459 -11.2050 -11.2050 -11.2041 -11.2041 -9.7871 -9.7866 -9.7866 -9.7845 -7.3367 -7.3363 -7.3360 -7.3360 -7.2186 -7.2186 -7.0604 -7.0586 -7.0586 -7.0584 -7.0372 -7.0372 -6.4160 -6.4160 -6.2750 -6.2750 -6.2142 -6.2108 -6.2093 -6.2093 -6.1648 -6.1632 -6.1632 -6.1623 1.2161 1.2315 1.2315 1.2393 1.3426 1.3426 1.5012 1.5012 1.5854 1.6080 1.6725 1.6725 1.8017 1.8331 1.8679 1.8679 2.1127 2.1127 2.1301 2.1301 2.2764 2.3375 2.3532 2.3532 2.4710 2.4836 2.4836 2.5754 2.5828 2.5828 2.6497 2.6497 2.6961 2.7323 2.7657 2.8359 2.8359 2.8625 2.8710 2.8710 2.9594 2.9594 2.9856 3.0484 3.0484 3.1328 3.1328 3.1616 3.2635 3.2635 3.2679 3.3212 3.3212 3.3890 3.3934 3.4196 3.4196 3.4628 3.4932 3.4932 3.5938 3.6879 3.6889 3.6889 3.7404 3.7404 3.9007 3.9007 3.9266 3.9266 4.0570 4.1099 4.1099 4.2410 4.2410 4.2800 4.3955 4.3955 4.4770 4.5168 4.5258 4.6227 4.6227 4.6988 8.5524 8.5634 8.5708 8.5708 8.5842 8.5842 8.6062 8.6072 8.6072 8.6094 8.7569 8.7569 8.9407 8.9441 8.9441 8.9611 9.0416 9.0416 9.1548 9.1652 9.1652 9.1704 9.2057 9.2318 9.2318 9.2509 9.2818 9.2818 9.4234 9.4234 9.6535 9.6537 9.7050 9.7057 9.7247 9.7276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3415 ( 28899 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6347 -29.6347 -29.6347 -29.6347 -29.6201 -29.6201 -29.6200 -29.6200 -29.6200 -29.6200 -29.6199 -29.6199 -13.2228 -13.2222 -13.2222 -13.2219 -12.6252 -12.6246 -12.6246 -12.6243 -12.4807 -12.4807 -12.4798 -12.4798 -12.4339 -12.4325 -12.4325 -12.4323 -12.0617 -12.0605 -12.0605 -12.0594 -11.5831 -11.5831 -11.5784 -11.5784 -11.4451 -11.4450 -11.4450 -11.4447 -11.3940 -11.3940 -11.3938 -11.3895 -11.3614 -11.3614 -11.3583 -11.3583 -11.3281 -11.3246 -11.3246 -11.3223 -11.2568 -11.2568 -11.2556 -11.2516 -11.2046 -11.2046 -11.2030 -11.2030 -9.7868 -9.7867 -9.7867 -9.7850 -7.3026 -7.3019 -7.3018 -7.3018 -7.1925 -7.1925 -7.0946 -7.0936 -7.0935 -7.0935 -7.0640 -7.0640 -6.3967 -6.3967 -6.2971 -6.2971 -6.2088 -6.2061 -6.2044 -6.2044 -6.1729 -6.1711 -6.1711 -6.1709 1.2815 1.2815 1.3115 1.3253 1.4054 1.4054 1.5626 1.5626 1.5736 1.5842 1.6723 1.6723 1.7781 1.8033 1.9067 1.9067 2.0627 2.0627 2.1520 2.1520 2.2291 2.2789 2.3834 2.3834 2.4118 2.4444 2.4444 2.5187 2.6131 2.6131 2.6721 2.6721 2.6975 2.7340 2.7794 2.7794 2.8039 2.8039 2.9172 2.9172 2.9186 2.9432 3.0032 3.0032 3.0444 3.1069 3.1069 3.1776 3.2188 3.2257 3.2509 3.2509 3.3016 3.3016 3.3480 3.3602 3.3602 3.4532 3.5515 3.5515 3.5927 3.5927 3.7168 3.7848 3.8420 3.8420 3.9091 3.9091 3.9663 3.9663 4.0530 4.0550 4.0550 4.2051 4.2748 4.2748 4.3513 4.3513 4.4340 4.4925 4.5653 4.5676 4.5676 4.6480 8.3958 8.4025 8.4094 8.4094 8.6801 8.6801 8.7926 8.7926 8.8003 8.8004 8.8422 8.8542 8.8542 8.8587 8.8609 8.8609 9.0234 9.0234 9.1157 9.1157 9.2181 9.2181 9.2257 9.2523 9.2670 9.2670 9.3484 9.3484 9.3536 9.3596 9.5201 9.5321 9.5323 9.5375 9.6122 9.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.6830 ( 28920 PWs) bands (ev): -29.8622 -29.8622 -29.8622 -29.8622 -29.6347 -29.6347 -29.6347 -29.6347 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -29.6200 -13.2230 -13.2230 -13.2228 -13.2228 -12.6250 -12.6250 -12.6249 -12.6249 -12.4804 -12.4804 -12.4799 -12.4799 -12.4334 -12.4334 -12.4330 -12.4330 -12.0591 -12.0591 -12.0591 -12.0591 -11.5823 -11.5823 -11.5821 -11.5821 -11.4370 -11.4370 -11.4368 -11.4368 -11.3966 -11.3966 -11.3958 -11.3958 -11.3598 -11.3598 -11.3587 -11.3587 -11.3245 -11.3245 -11.3241 -11.3241 -11.2626 -11.2626 -11.2588 -11.2588 -11.2042 -11.2042 -11.2022 -11.2022 -9.7868 -9.7868 -9.7861 -9.7861 -7.2476 -7.2476 -7.2470 -7.2470 -7.1493 -7.1493 -7.1493 -7.1493 -7.1301 -7.1301 -7.1270 -7.1270 -6.3489 -6.3489 -6.3477 -6.3477 -6.1986 -6.1986 -6.1958 -6.1958 -6.1841 -6.1841 -6.1827 -6.1827 1.2566 1.2566 1.3570 1.3570 1.5321 1.5321 1.5783 1.5783 1.6347 1.6347 1.7789 1.7789 1.7984 1.7984 2.0303 2.0303 2.0843 2.0843 2.1438 2.1438 2.2049 2.2049 2.3254 2.3254 2.4094 2.4094 2.4270 2.4270 2.5047 2.5047 2.6601 2.6601 2.7024 2.7024 2.7140 2.7140 2.7711 2.7711 2.8403 2.8403 2.8686 2.8686 2.8897 2.8897 3.1469 3.1469 3.1850 3.1850 3.2225 3.2225 3.2508 3.2508 3.2932 3.2932 3.3529 3.3529 3.3616 3.3616 3.4711 3.4711 3.7253 3.7253 3.8490 3.8490 3.8880 3.8880 3.9120 3.9120 3.9714 3.9714 4.0620 4.0620 4.0993 4.0993 4.2794 4.2794 4.3693 4.3693 4.4173 4.4173 4.4465 4.4465 4.6091 4.6091 8.4120 8.4120 8.4270 8.4270 8.6807 8.6807 8.7016 8.7016 8.7563 8.7563 8.7590 8.7590 8.8730 8.8730 8.8793 8.8793 9.0312 9.0312 9.0446 9.0446 9.2699 9.2699 9.2782 9.2782 9.3083 9.3083 9.3175 9.3175 9.3909 9.3909 9.4066 9.4066 9.4154 9.4154 9.4189 9.4189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2770 ev ! total energy = -1029.89088690 Ry Harris-Foulkes estimate = -1029.89088690 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -268.55827955 Ry hartree contribution = 197.46922784 Ry xc contribution = -352.17506419 Ry ewald contribution = -606.62677099 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr4I6O.save init_run : 15.57s CPU 11.06s WALL ( 1 calls) electrons : 545.50s CPU 396.15s WALL ( 1 calls) Called by init_run: wfcinit : 11.53s CPU 8.17s WALL ( 1 calls) potinit : 0.46s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 396.36s CPU 314.54s WALL ( 12 calls) sum_band : 129.70s CPU 68.44s WALL ( 12 calls) v_of_rho : 0.97s CPU 0.53s WALL ( 13 calls) v_h : 0.06s CPU 0.04s WALL ( 13 calls) v_xc : 0.91s CPU 0.49s WALL ( 13 calls) newd : 18.42s CPU 12.60s WALL ( 13 calls) mix_rho : 0.65s CPU 0.37s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.82s CPU 1.46s WALL ( 225 calls) cegterg : 360.97s CPU 296.30s WALL ( 108 calls) Called by sum_band: sum_band:bec : 9.42s CPU 4.78s WALL ( 108 calls) addusdens : 13.23s CPU 8.82s WALL ( 12 calls) Called by *egterg: h_psi : 227.65s CPU 162.48s WALL ( 612 calls) s_psi : 29.02s CPU 28.94s WALL ( 612 calls) g_psi : 0.57s CPU 0.58s WALL ( 495 calls) cdiaghg : 56.62s CPU 57.49s WALL ( 603 calls) cegterg:over : 18.39s CPU 18.38s WALL ( 495 calls) cegterg:upda : 17.48s CPU 17.93s WALL ( 495 calls) cegterg:last : 6.02s CPU 6.00s WALL ( 108 calls) cdiaghg:chol : 3.84s CPU 3.90s WALL ( 603 calls) cdiaghg:inve : 2.80s CPU 2.93s WALL ( 603 calls) cdiaghg:para : 5.54s CPU 5.57s WALL ( 1206 calls) Called by h_psi: h_psi:vloc : 172.71s CPU 107.74s WALL ( 612 calls) h_psi:vnl : 53.17s CPU 53.36s WALL ( 612 calls) add_vuspsi : 27.24s CPU 27.39s WALL ( 612 calls) General routines calbec : 53.50s CPU 40.01s WALL ( 720 calls) fft : 2.36s CPU 1.26s WALL ( 387 calls) ffts : 0.25s CPU 0.14s WALL ( 100 calls) fftw : 212.26s CPU 123.25s WALL ( 299860 calls) interpolate : 0.74s CPU 0.40s WALL ( 100 calls) Parallel routines fft_scatter : 58.03s CPU 42.99s WALL ( 300347 calls) PWSCF : 9m30.80s CPU 7m16.13s WALL This run was terminated on: 19:53:10 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=