Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:52 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 260 151 40 15796 6975 964 Max 261 152 41 15799 6997 968 Sum 9367 5437 1459 568729 251409 34817 bravais-lattice index = 14 lattice parameter (alat) = 20.4809 a.u. unit-cell volume = 5773.2641 (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)= 20.480850 celldm(2)= 1.000000 celldm(3)= 0.775973 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 0.775973 ) 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 1.288704 ) 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 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. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 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 ) ( -0.3879867 ) 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 ) ( -0.3879867 ) 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 ) ( -0.3879867 ) 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 ) ( -0.3879867 ) 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 ) ( -0.3879867 ) 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 ) ( -0.3879867 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4295680), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4295680), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4295680), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 568729 G-vectors FFT dimensions: ( 120, 120, 96) Smooth grid: 251409 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.72 Mb ( 1768, 212) NL pseudopotentials 9.66 Mb ( 884, 716) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.12 Mb ( 15798) G-vector shells 0.05 Mb ( 6906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.88 Mb ( 1768, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.63 Mb ( 716, 2, 212) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 175.86273, renormalised to 176.00000 Starting wfc are 192 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 12.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 38.0 secs total energy = -969.07868367 Ry Harris-Foulkes estimate = -971.31496946 Ry estimated scf accuracy < 2.76807557 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.8 total cpu time spent up to now is 63.2 secs total energy = -966.43623643 Ry Harris-Foulkes estimate = -973.79631849 Ry estimated scf accuracy < 24.78518308 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.0 total cpu time spent up to now is 89.8 secs total energy = -970.79940523 Ry Harris-Foulkes estimate = -970.88664004 Ry estimated scf accuracy < 0.48264671 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 107.3 secs total energy = -970.75357151 Ry Harris-Foulkes estimate = -970.81142172 Ry estimated scf accuracy < 0.25589984 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.5 total cpu time spent up to now is 125.0 secs total energy = -970.72967491 Ry Harris-Foulkes estimate = -970.76511147 Ry estimated scf accuracy < 0.08360458 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 7.8 total cpu time spent up to now is 153.1 secs total energy = -970.75136565 Ry Harris-Foulkes estimate = -970.75213981 Ry estimated scf accuracy < 0.00438497 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.49E-06, avg # of iterations = 9.7 total cpu time spent up to now is 179.9 secs total energy = -970.75135944 Ry Harris-Foulkes estimate = -970.75182663 Ry estimated scf accuracy < 0.00133619 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-07, avg # of iterations = 5.2 total cpu time spent up to now is 201.3 secs total energy = -970.75159079 Ry Harris-Foulkes estimate = -970.75161368 Ry estimated scf accuracy < 0.00003752 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.7 total cpu time spent up to now is 228.1 secs total energy = -970.75160474 Ry Harris-Foulkes estimate = -970.75160696 Ry estimated scf accuracy < 0.00000866 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 247.1 secs total energy = -970.75160516 Ry Harris-Foulkes estimate = -970.75160573 Ry estimated scf accuracy < 0.00000167 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 270.0 secs total energy = -970.75160577 Ry Harris-Foulkes estimate = -970.75160584 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 288.0 secs total energy = -970.75160571 Ry Harris-Foulkes estimate = -970.75160579 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 309.1 secs total energy = -970.75160577 Ry Harris-Foulkes estimate = -970.75160577 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-12, avg # of iterations = 3.2 total cpu time spent up to now is 328.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31535 PWs) bands (ev): -21.7516 -21.7516 -21.7509 -21.7509 -21.5745 -21.5745 -21.5729 -21.5729 -21.5437 -21.5437 -21.5437 -21.5437 -21.5428 -21.5428 -21.5428 -21.5428 -11.1049 -11.1049 -11.1045 -11.1045 -8.4635 -8.4635 -8.4450 -8.4450 -8.4029 -8.4029 -8.3386 -8.3386 -8.3291 -8.3291 -8.2058 -8.2058 -8.0249 -8.0249 -8.0233 -8.0233 -7.1571 -7.1571 -7.1396 -7.1396 -7.0258 -7.0258 -6.9987 -6.9987 -6.8464 -6.8464 -6.7687 -6.7687 -6.6923 -6.6923 -6.6681 -6.6681 -6.6512 -6.6512 -6.6085 -6.6085 -6.5897 -6.5897 -6.4801 -6.4801 -6.2980 -6.2980 -6.2408 -6.2408 -6.1344 -6.1344 -6.1158 -6.1158 -6.0976 -6.0976 -6.0972 -6.0972 -6.0631 -6.0631 -6.0578 -6.0578 -6.0294 -6.0294 -5.8948 -5.8948 -5.8512 -5.8512 -5.7716 -5.7716 -5.7480 -5.7480 -5.7018 -5.7018 -5.4386 -5.4386 -5.4126 -5.4126 1.8373 1.8373 1.9175 1.9175 1.9675 1.9675 2.0349 2.0349 2.2728 2.2728 2.3199 2.3199 2.3734 2.3734 2.3755 2.3755 2.5182 2.5182 2.6043 2.6043 2.6633 2.6633 2.7219 2.7219 2.8110 2.8110 2.9666 2.9666 3.0618 3.0618 3.1482 3.1482 3.1733 3.1733 3.2250 3.2250 3.3696 3.3696 3.3863 3.3863 3.4655 3.4655 3.4793 3.4793 3.5471 3.5471 3.5678 3.5678 3.6094 3.6094 3.6118 3.6118 3.7802 3.7802 3.8279 3.8279 3.8654 3.8654 3.8661 3.8661 3.8913 3.8913 3.9410 3.9410 3.9909 3.9909 4.0632 4.0632 4.0698 4.0698 4.0806 4.0806 4.1116 4.1116 4.2401 4.2401 4.2546 4.2546 4.5653 4.5653 4.6959 4.6959 4.7983 4.7983 8.5522 8.5522 8.5534 8.5534 8.7387 8.7387 8.7397 8.7397 8.9242 8.9242 8.9486 8.9486 8.9829 8.9829 9.1322 9.1322 9.1673 9.1673 9.1830 9.1830 9.1956 9.1956 9.3757 9.3757 9.4113 9.4113 9.5521 9.5521 9.5787 9.5787 9.5915 9.5915 9.6066 9.6066 9.6081 9.6081 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 0.4296 ( 31421 PWs) bands (ev): -21.7512 -21.7512 -21.7509 -21.7509 -21.5743 -21.5743 -21.5735 -21.5735 -21.5435 -21.5435 -21.5435 -21.5435 -21.5430 -21.5430 -21.5430 -21.5430 -11.1052 -11.1052 -11.1051 -11.1051 -8.4579 -8.4579 -8.4476 -8.4476 -8.3892 -8.3892 -8.3570 -8.3570 -8.3059 -8.3059 -8.2448 -8.2448 -8.0167 -8.0167 -8.0160 -8.0160 -7.1305 -7.1305 -7.0871 -7.0871 -7.0585 -7.0585 -6.9895 -6.9895 -6.9374 -6.9374 -6.9368 -6.9368 -6.6304 -6.6304 -6.5750 -6.5750 -6.5418 -6.5418 -6.5037 -6.5037 -6.4919 -6.4919 -6.4571 -6.4571 -6.3271 -6.3271 -6.2955 -6.2955 -6.2644 -6.2644 -6.2514 -6.2514 -6.1832 -6.1832 -6.1498 -6.1498 -6.0930 -6.0930 -6.0344 -6.0344 -5.9941 -5.9941 -5.8263 -5.8263 -5.7954 -5.7954 -5.7226 -5.7226 -5.7101 -5.7101 -5.7005 -5.7005 -5.4492 -5.4492 -5.4349 -5.4349 1.8957 1.8957 1.9939 1.9939 2.0612 2.0612 2.1839 2.1839 2.1892 2.1892 2.1987 2.1987 2.3425 2.3425 2.4182 2.4182 2.4257 2.4257 2.5812 2.5812 2.6356 2.6356 2.7598 2.7598 2.8481 2.8481 2.9305 2.9305 3.1186 3.1186 3.1367 3.1367 3.1501 3.1501 3.1962 3.1962 3.3073 3.3073 3.3190 3.3190 3.3561 3.3561 3.4702 3.4702 3.4704 3.4704 3.5185 3.5185 3.5931 3.5931 3.6122 3.6122 3.7610 3.7610 3.7693 3.7693 3.7925 3.7925 3.8217 3.8217 3.8783 3.8783 3.9405 3.9405 4.0635 4.0635 4.1264 4.1264 4.1389 4.1389 4.1779 4.1779 4.2256 4.2256 4.3401 4.3401 4.4338 4.4338 4.4505 4.4505 4.5050 4.5050 4.6998 4.6998 8.7046 8.7046 8.7544 8.7544 8.8440 8.8440 8.8553 8.8553 8.9998 8.9998 9.0216 9.0216 9.0713 9.0713 9.1841 9.1841 9.2127 9.2127 9.2448 9.2448 9.2871 9.2871 9.3035 9.3035 9.5172 9.5172 9.5265 9.5265 9.6054 9.6054 9.6055 9.6056 9.6154 9.6154 9.7374 9.7375 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 ( 31427 PWs) bands (ev): -21.7514 -21.7514 -21.7510 -21.7510 -21.5741 -21.5741 -21.5732 -21.5731 -21.5441 -21.5441 -21.5438 -21.5438 -21.5427 -21.5427 -21.5426 -21.5426 -11.1044 -11.1043 -11.1041 -11.1039 -8.4609 -8.4573 -8.4501 -8.4478 -8.3852 -8.3845 -8.3489 -8.3458 -8.3173 -8.3020 -8.2467 -8.2321 -8.0391 -8.0344 -8.0131 -8.0125 -7.1475 -7.1400 -7.1311 -7.1068 -7.0801 -7.0325 -7.0173 -6.9674 -6.9036 -6.8441 -6.8020 -6.7989 -6.7886 -6.7856 -6.7134 -6.6825 -6.6684 -6.6383 -6.5881 -6.5567 -6.5481 -6.5097 -6.3632 -6.3343 -6.3065 -6.2722 -6.2571 -6.2249 -6.2227 -6.2030 -6.1776 -6.1758 -6.1241 -6.1151 -6.0971 -6.0949 -6.0748 -6.0375 -6.0015 -5.9910 -5.9750 -5.9175 -5.8782 -5.8656 -5.8554 -5.8447 -5.7682 -5.7661 -5.7011 -5.6992 -5.6884 -5.6840 -5.5119 -5.5028 -5.4977 -5.4676 1.8218 1.8325 1.9128 1.9552 1.9772 2.0121 2.1165 2.1416 2.1637 2.1711 2.2450 2.2795 2.3019 2.3228 2.4283 2.4302 2.5044 2.5374 2.5805 2.6385 2.6651 2.6827 2.7123 2.7889 2.8729 2.9344 2.9400 2.9439 2.9849 2.9945 3.0525 3.1257 3.1275 3.1846 3.2028 3.2183 3.3307 3.3557 3.3579 3.3687 3.3999 3.4046 3.4363 3.4704 3.5150 3.5296 3.5527 3.5715 3.5761 3.6646 3.7235 3.7546 3.7650 3.8044 3.8138 3.8223 3.8462 3.8572 3.8820 3.8848 3.9045 3.9166 3.9709 3.9864 4.0135 4.0331 4.0394 4.0405 4.0581 4.0754 4.0990 4.1659 4.2175 4.2391 4.2800 4.3415 4.3692 4.3815 4.4458 4.4575 4.5966 4.6069 4.6760 4.6950 8.4692 8.4718 8.5641 8.5737 8.6240 8.6463 8.7144 8.7229 8.8129 8.8215 8.9256 8.9477 9.0384 9.0773 9.1102 9.1253 9.1916 9.1953 9.3026 9.3113 9.4085 9.4104 9.4523 9.4577 9.4734 9.4829 9.5090 9.5238 9.5758 9.5815 9.5944 9.6065 9.6638 9.6696 9.7151 9.7187 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 0.4296 ( 31397 PWs) bands (ev): -21.7512 -21.7512 -21.7510 -21.7510 -21.5741 -21.5741 -21.5736 -21.5736 -21.5437 -21.5437 -21.5435 -21.5435 -21.5430 -21.5430 -21.5430 -21.5430 -11.1047 -11.1047 -11.1046 -11.1045 -8.4562 -8.4528 -8.4492 -8.4479 -8.3746 -8.3727 -8.3534 -8.3521 -8.3119 -8.3000 -8.2705 -8.2657 -8.0256 -8.0221 -8.0141 -8.0111 -7.1271 -7.1074 -7.0963 -7.0922 -7.0746 -7.0411 -6.9788 -6.9737 -6.9510 -6.9457 -6.9323 -6.8948 -6.7325 -6.7295 -6.6902 -6.6579 -6.5759 -6.5737 -6.5262 -6.4988 -6.4724 -6.4407 -6.4100 -6.3890 -6.3170 -6.3085 -6.2908 -6.2838 -6.2470 -6.2451 -6.2137 -6.2017 -6.1772 -6.1626 -6.1107 -6.1106 -6.0859 -6.0607 -6.0244 -5.9840 -5.9496 -5.9244 -5.8687 -5.8546 -5.7948 -5.7883 -5.7463 -5.7376 -5.6968 -5.6909 -5.6731 -5.6652 -5.5208 -5.5006 -5.4946 -5.4910 1.9053 1.9163 1.9698 1.9784 2.0697 2.0802 2.1240 2.1291 2.1533 2.2018 2.2127 2.2300 2.2701 2.3277 2.3703 2.3902 2.4836 2.5069 2.5904 2.6055 2.6313 2.6775 2.7040 2.7564 2.8526 2.9112 2.9532 2.9687 2.9979 3.0356 3.0426 3.0993 3.1020 3.1509 3.1834 3.2426 3.2772 3.2884 3.3294 3.3444 3.3835 3.3922 3.3982 3.4215 3.4433 3.4961 3.5378 3.5514 3.6530 3.6573 3.6665 3.7110 3.7364 3.7504 3.7838 3.7842 3.8067 3.8384 3.8804 3.8953 3.9293 3.9488 3.9675 3.9870 4.0052 4.0637 4.0832 4.1170 4.1343 4.1466 4.1674 4.1908 4.2530 4.2824 4.2970 4.3459 4.3786 4.3917 4.3971 4.4274 4.5200 4.5225 4.6382 4.6501 8.6026 8.6103 8.7386 8.7394 8.8427 8.8542 8.8844 8.8986 8.9691 8.9739 8.9867 8.9913 9.0698 9.0815 9.1379 9.1394 9.1964 9.2017 9.2668 9.2669 9.2982 9.3039 9.3229 9.3275 9.4296 9.4544 9.4601 9.4688 9.5557 9.5608 9.5951 9.5959 9.6882 9.7022 9.7127 9.7133 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 ( 31392 PWs) bands (ev): -21.7512 -21.7512 -21.7512 -21.7512 -21.5736 -21.5736 -21.5736 -21.5736 -21.5444 -21.5444 -21.5433 -21.5432 -21.5432 -21.5432 -21.5424 -21.5424 -11.1043 -11.1038 -11.1038 -11.1038 -8.4578 -8.4531 -8.4531 -8.4512 -8.3745 -8.3745 -8.3494 -8.3494 -8.3100 -8.2762 -8.2660 -8.2660 -8.0544 -8.0163 -8.0163 -8.0148 -7.1334 -7.1334 -7.1133 -7.0949 -7.0949 -7.0581 -7.0148 -6.9535 -6.9535 -6.8517 -6.8434 -6.8434 -6.7830 -6.7830 -6.7201 -6.6697 -6.6697 -6.5968 -6.5968 -6.5589 -6.5589 -6.4566 -6.3798 -6.2846 -6.2846 -6.2551 -6.2551 -6.2302 -6.2041 -6.1892 -6.1892 -6.1885 -6.1586 -6.1586 -6.1530 -6.0762 -6.0762 -6.0290 -6.0169 -5.9416 -5.9416 -5.9273 -5.8488 -5.8488 -5.8071 -5.7518 -5.7518 -5.7146 -5.7146 -5.7139 -5.6851 -5.6851 -5.6625 -5.5490 -5.4942 -5.4942 1.8042 1.8897 1.8897 1.9497 2.0183 2.0183 2.1032 2.1032 2.1638 2.1638 2.1754 2.2408 2.2969 2.3452 2.3610 2.3610 2.5668 2.5668 2.6883 2.7768 2.7768 2.7831 2.7831 2.7913 2.8998 2.9088 2.9088 2.9168 2.9543 2.9543 3.0044 3.0954 3.0954 3.1405 3.1405 3.1665 3.2417 3.2417 3.3215 3.3215 3.3769 3.3923 3.4678 3.4678 3.5218 3.5316 3.5396 3.5396 3.5979 3.5979 3.7046 3.7046 3.7779 3.7964 3.8198 3.8198 3.8245 3.8992 3.8992 3.9825 3.9958 4.0019 4.0127 4.0127 4.0639 4.0639 4.0736 4.0736 4.0755 4.1506 4.1506 4.1935 4.1935 4.2556 4.2556 4.2743 4.3715 4.4158 4.4257 4.4257 4.5830 4.5830 4.5906 4.6753 8.5115 8.5115 8.5170 8.5293 8.6148 8.6148 8.6988 8.6988 8.8065 8.8363 8.8374 8.8374 8.9624 9.0025 9.0025 9.0037 9.2139 9.2139 9.3886 9.3886 9.4249 9.4327 9.4327 9.4467 9.4467 9.4518 9.4550 9.4928 9.5322 9.5322 9.6482 9.6482 9.7885 9.7886 9.8649 9.8805 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 0.4296 ( 31374 PWs) bands (ev): -21.7511 -21.7511 -21.7511 -21.7511 -21.5738 -21.5738 -21.5738 -21.5738 -21.5439 -21.5439 -21.5433 -21.5432 -21.5432 -21.5432 -21.5429 -21.5429 -11.1046 -11.1044 -11.1043 -11.1043 -8.4544 -8.4499 -8.4499 -8.4490 -8.3650 -8.3650 -8.3505 -8.3505 -8.3115 -8.2929 -8.2841 -8.2841 -8.0378 -8.0193 -8.0105 -8.0105 -7.1108 -7.1108 -7.0975 -7.0806 -7.0739 -7.0739 -6.9610 -6.9610 -6.9414 -6.9335 -6.9335 -6.8697 -6.8139 -6.8139 -6.6644 -6.6644 -6.6276 -6.5340 -6.5340 -6.5097 -6.4566 -6.4566 -6.4132 -6.3926 -6.3236 -6.3236 -6.2709 -6.2709 -6.2419 -6.2419 -6.2300 -6.2188 -6.1236 -6.1236 -6.1030 -6.0799 -6.0546 -6.0546 -5.9762 -5.9762 -5.9161 -5.9025 -5.8707 -5.8707 -5.7855 -5.7855 -5.7438 -5.7099 -5.7099 -5.7091 -5.6441 -5.6305 -5.6305 -5.5939 -5.4916 -5.4916 1.8802 1.8802 1.9400 2.0336 2.0336 2.0370 2.1219 2.1665 2.1665 2.1680 2.2312 2.2546 2.2546 2.3667 2.3886 2.3886 2.5081 2.5081 2.6510 2.6528 2.6637 2.6637 2.7905 2.7905 2.8386 2.8504 2.8504 2.9041 2.9824 2.9824 3.0188 3.0188 3.1151 3.1151 3.1546 3.2299 3.2546 3.2546 3.3297 3.3611 3.3611 3.3857 3.4026 3.4026 3.5145 3.5145 3.5827 3.5827 3.5848 3.5872 3.7227 3.7586 3.7586 3.7870 3.7870 3.8023 3.8518 3.8786 3.9106 3.9106 3.9704 3.9829 3.9829 4.0383 4.0569 4.0569 4.0889 4.0889 4.1468 4.1468 4.1604 4.2095 4.2095 4.2229 4.3114 4.3114 4.3537 4.3810 4.3810 4.3979 4.5513 4.5815 4.5815 4.6241 8.6666 8.6968 8.6968 8.6977 8.7509 8.7509 8.9117 8.9175 8.9257 8.9257 8.9773 8.9773 9.0262 9.0262 9.0306 9.0355 9.1691 9.1691 9.2547 9.2639 9.2639 9.2843 9.2843 9.3037 9.4173 9.4173 9.5019 9.5019 9.5145 9.5297 9.5528 9.5528 9.6640 9.6640 9.6831 9.7207 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 5.9469 ev ! total energy = -970.75160577 Ry Harris-Foulkes estimate = -970.75160577 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.70037362 Ry hartree contribution = 152.30317435 Ry xc contribution = -367.82773269 Ry ewald contribution = -595.52667380 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ba4I6O.save init_run : 11.59s CPU 8.25s WALL ( 1 calls) electrons : 435.69s CPU 316.29s WALL ( 1 calls) Called by init_run: wfcinit : 7.12s CPU 5.03s WALL ( 1 calls) potinit : 0.52s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 301.03s CPU 240.16s WALL ( 14 calls) sum_band : 110.66s CPU 59.51s WALL ( 14 calls) v_of_rho : 1.14s CPU 0.60s WALL ( 15 calls) v_h : 0.16s CPU 0.08s WALL ( 15 calls) v_xc : 0.98s CPU 0.52s WALL ( 15 calls) newd : 22.43s CPU 15.68s WALL ( 15 calls) mix_rho : 0.80s CPU 0.41s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.38s CPU 1.25s WALL ( 174 calls) cegterg : 270.47s CPU 224.33s WALL ( 84 calls) Called by sum_band: sum_band:bec : 7.46s CPU 3.80s WALL ( 84 calls) addusdens : 17.02s CPU 11.50s WALL ( 14 calls) Called by *egterg: h_psi : 167.65s CPU 121.26s WALL ( 484 calls) s_psi : 22.67s CPU 22.61s WALL ( 484 calls) g_psi : 0.43s CPU 0.47s WALL ( 394 calls) cdiaghg : 41.22s CPU 41.96s WALL ( 478 calls) cegterg:over : 13.97s CPU 13.94s WALL ( 394 calls) cegterg:upda : 13.57s CPU 13.98s WALL ( 394 calls) cegterg:last : 4.71s CPU 4.72s WALL ( 84 calls) cdiaghg:chol : 2.74s CPU 2.83s WALL ( 478 calls) cdiaghg:inve : 2.04s CPU 2.13s WALL ( 478 calls) cdiaghg:para : 4.06s CPU 4.04s WALL ( 956 calls) Called by h_psi: h_psi:vloc : 125.22s CPU 78.94s WALL ( 484 calls) h_psi:vnl : 41.19s CPU 41.31s WALL ( 484 calls) add_vuspsi : 20.66s CPU 20.80s WALL ( 484 calls) General routines calbec : 43.77s CPU 32.32s WALL ( 568 calls) fft : 2.77s CPU 1.46s WALL ( 449 calls) ffts : 0.34s CPU 0.17s WALL ( 116 calls) fftw : 158.45s CPU 92.55s WALL ( 220492 calls) interpolate : 0.88s CPU 0.47s WALL ( 116 calls) Parallel routines fft_scatter : 42.80s CPU 32.21s WALL ( 221057 calls) PWSCF : 7m34.95s CPU 5m36.14s WALL This run was terminated on: 19: 2:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=