Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:51 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 235 144 38 13337 6456 898 Max 236 145 39 13341 6477 903 Sum 8467 5197 1393 480211 232771 32447 bravais-lattice index = 14 lattice parameter (alat) = 19.4661 a.u. unit-cell volume = 4873.7613 (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 = 50.0000 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)= 19.466067 celldm(2)= 1.000000 celldm(3)= 0.762955 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 0.762955 ) 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 1.310693 ) 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 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. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) Br 7.00 79.90400 Br( 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 ) ( 0.3814775 ) 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 ) ( 0.3814775 ) 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 ) ( 0.3814775 ) 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 ) ( 0.3814775 ) 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 ) ( 0.3814775 ) 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 ) ( 0.3814775 ) 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 0.4368977), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4368977), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4368977), 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: 480211 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 232771 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.27 Mb ( 1630, 212) NL pseudopotentials 5.92 Mb ( 815, 476) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.10 Mb ( 13339) G-vector shells 0.05 Mb ( 5923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.09 Mb ( 1630, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.08 Mb ( 476, 2, 212) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 175.86339, renormalised to 176.00000 Starting wfc are 192 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 10.6 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 31.3 secs total energy = -926.93655519 Ry Harris-Foulkes estimate = -929.17768385 Ry estimated scf accuracy < 2.83096510 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 6.2 total cpu time spent up to now is 52.9 secs total energy = -924.67434250 Ry Harris-Foulkes estimate = -931.38312817 Ry estimated scf accuracy < 21.58505607 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 4.2 total cpu time spent up to now is 73.2 secs total energy = -928.62713678 Ry Harris-Foulkes estimate = -928.73286534 Ry estimated scf accuracy < 0.47706549 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.8 total cpu time spent up to now is 87.1 secs total energy = -928.58827032 Ry Harris-Foulkes estimate = -928.64608575 Ry estimated scf accuracy < 0.20323177 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.8 total cpu time spent up to now is 102.7 secs total energy = -928.59369519 Ry Harris-Foulkes estimate = -928.60658780 Ry estimated scf accuracy < 0.02740864 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 8.2 total cpu time spent up to now is 128.1 secs total energy = -928.60078676 Ry Harris-Foulkes estimate = -928.60202558 Ry estimated scf accuracy < 0.00339255 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 6.5 total cpu time spent up to now is 147.4 secs total energy = -928.60132566 Ry Harris-Foulkes estimate = -928.60135344 Ry estimated scf accuracy < 0.00007091 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 4.0 total cpu time spent up to now is 167.4 secs total energy = -928.60134838 Ry Harris-Foulkes estimate = -928.60135361 Ry estimated scf accuracy < 0.00001758 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 185.1 secs total energy = -928.60135091 Ry Harris-Foulkes estimate = -928.60135136 Ry estimated scf accuracy < 0.00000340 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.0 secs total energy = -928.60135138 Ry Harris-Foulkes estimate = -928.60135142 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 217.5 secs total energy = -928.60135141 Ry Harris-Foulkes estimate = -928.60135142 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 3.3 total cpu time spent up to now is 232.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29073 PWs) bands (ev): -21.2164 -21.2164 -21.2116 -21.2116 -21.1296 -21.1296 -21.1278 -21.1278 -21.1010 -21.1010 -21.1010 -21.1010 -21.0986 -21.0986 -21.0986 -21.0986 -10.8275 -10.8275 -10.8240 -10.8240 -9.1986 -9.1986 -9.1867 -9.1867 -9.0709 -9.0709 -9.0628 -9.0628 -8.8939 -8.8939 -8.8710 -8.8710 -8.8048 -8.8048 -8.8022 -8.8022 -8.7309 -8.7309 -8.7307 -8.7307 -8.6802 -8.6802 -8.6751 -8.6751 -7.7544 -7.7544 -7.7437 -7.7437 -7.7364 -7.7364 -7.7127 -7.7127 -7.5658 -7.5658 -7.5464 -7.5464 -7.4733 -7.4733 -7.4599 -7.4599 -5.9671 -5.9671 -5.8851 -5.8851 -5.8639 -5.8639 -5.8479 -5.8479 -5.8415 -5.8415 -5.8136 -5.8136 -5.7951 -5.7951 -5.7229 -5.7229 -5.7022 -5.7022 -5.6926 -5.6926 -5.6447 -5.6447 -5.6329 -5.6329 -5.6020 -5.6020 -5.6019 -5.6019 -5.1232 -5.1232 -5.0939 -5.0939 1.8101 1.8101 1.8986 1.8986 1.9493 1.9493 2.0791 2.0791 2.3363 2.3363 2.3570 2.3570 2.3617 2.3617 2.3636 2.3636 2.4203 2.4203 2.5020 2.5020 2.5475 2.5475 2.5491 2.5491 2.5597 2.5597 2.8072 2.8072 2.8199 2.8199 2.8524 2.8524 2.9366 2.9366 2.9994 2.9994 3.0765 3.0765 3.1460 3.1460 3.1845 3.1845 3.2067 3.2067 3.2488 3.2488 3.3439 3.3439 3.3677 3.3677 3.3695 3.3695 3.4419 3.4419 3.5023 3.5023 3.5182 3.5182 3.5755 3.5755 3.5771 3.5771 3.5895 3.5895 3.6315 3.6315 3.8613 3.8613 3.9109 3.9109 3.9341 3.9341 4.1962 4.1962 4.2571 4.2571 4.2579 4.2579 4.2709 4.2709 4.3663 4.3663 4.4104 4.4104 8.8451 8.8451 9.0831 9.0831 9.0844 9.0844 9.3644 9.3644 9.4849 9.4849 9.4855 9.4855 9.7331 9.7331 9.7519 9.7519 9.7640 9.7640 9.9189 9.9189 9.9510 9.9510 10.0251 10.0251 10.2395 10.2395 10.4389 10.4389 10.4489 10.4489 10.4796 10.4796 10.4941 10.4942 10.5094 10.5094 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 0.4369 ( 29032 PWs) bands (ev): -21.2137 -21.2137 -21.2112 -21.2112 -21.1308 -21.1308 -21.1299 -21.1299 -21.1004 -21.1004 -21.1004 -21.1004 -21.0992 -21.0992 -21.0992 -21.0992 -10.8280 -10.8280 -10.8266 -10.8266 -9.1570 -9.1570 -9.1460 -9.1460 -9.0935 -9.0935 -9.0841 -9.0841 -9.0322 -9.0322 -9.0147 -9.0147 -8.7162 -8.7162 -8.7094 -8.7094 -8.6916 -8.6916 -8.6841 -8.6841 -8.6691 -8.6691 -8.6636 -8.6636 -7.7649 -7.7649 -7.7601 -7.7601 -7.6978 -7.6978 -7.6664 -7.6664 -7.6025 -7.6025 -7.5945 -7.5945 -7.4814 -7.4814 -7.4809 -7.4809 -5.9335 -5.9335 -5.9052 -5.9052 -5.8947 -5.8947 -5.8618 -5.8618 -5.8336 -5.8336 -5.8240 -5.8240 -5.7708 -5.7708 -5.7142 -5.7142 -5.7052 -5.7052 -5.6919 -5.6919 -5.6531 -5.6531 -5.6272 -5.6272 -5.5951 -5.5951 -5.5708 -5.5708 -5.1133 -5.1133 -5.1020 -5.1020 1.9152 1.9152 2.0254 2.0254 2.0482 2.0482 2.1208 2.1208 2.1888 2.1888 2.2128 2.2128 2.2644 2.2644 2.3701 2.3701 2.3903 2.3903 2.4566 2.4566 2.5544 2.5544 2.5687 2.5687 2.5696 2.5696 2.7344 2.7344 2.8108 2.8108 2.8621 2.8621 2.9500 2.9500 2.9607 2.9607 3.0840 3.0840 3.1089 3.1089 3.1251 3.1251 3.1671 3.1671 3.1875 3.1875 3.1983 3.1983 3.3346 3.3346 3.3724 3.3724 3.4379 3.4379 3.4803 3.4803 3.5017 3.5017 3.5259 3.5259 3.6274 3.6274 3.7065 3.7065 3.8090 3.8090 3.8609 3.8609 3.8665 3.8665 3.9434 3.9434 4.1921 4.1921 4.2102 4.2102 4.3083 4.3083 4.3145 4.3145 4.3508 4.3508 4.3899 4.3899 9.3872 9.3872 9.4138 9.4138 9.4163 9.4163 9.5125 9.5125 9.6423 9.6423 9.6648 9.6648 9.7102 9.7102 9.9056 9.9056 9.9182 9.9182 9.9378 9.9378 9.9418 9.9418 9.9776 9.9776 10.1439 10.1439 10.1738 10.1738 10.2154 10.2154 10.4135 10.4136 10.4342 10.4342 10.4361 10.4361 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 ( 29116 PWs) bands (ev): -21.2153 -21.2153 -21.2125 -21.2125 -21.1290 -21.1290 -21.1280 -21.1280 -21.1022 -21.1022 -21.1012 -21.1012 -21.0984 -21.0984 -21.0981 -21.0981 -10.8244 -10.8235 -10.8223 -10.8213 -9.1672 -9.1662 -9.1632 -9.1545 -9.0991 -9.0981 -9.0518 -9.0315 -8.9520 -8.9282 -8.8919 -8.8752 -8.8344 -8.8297 -8.8087 -8.8071 -8.7655 -8.7568 -8.7423 -8.7022 -8.6951 -8.6708 -8.6623 -8.6376 -7.7789 -7.7753 -7.7698 -7.7625 -7.7224 -7.6918 -7.6901 -7.6758 -7.6127 -7.6031 -7.5498 -7.5102 -7.4953 -7.4726 -7.4014 -7.3999 -5.9516 -5.9470 -5.9270 -5.9086 -5.8807 -5.8697 -5.8545 -5.8528 -5.8393 -5.8315 -5.8210 -5.8077 -5.7932 -5.7719 -5.7607 -5.7493 -5.7249 -5.7171 -5.7030 -5.6757 -5.6457 -5.6337 -5.6167 -5.5990 -5.5635 -5.5593 -5.5452 -5.5308 -5.1594 -5.1523 -5.1407 -5.1317 1.8128 1.8144 1.9041 1.9268 1.9856 2.0019 2.1693 2.1824 2.2065 2.2084 2.2681 2.2878 2.2955 2.3129 2.3453 2.3833 2.4363 2.4654 2.4778 2.5119 2.5536 2.5581 2.5984 2.6200 2.6309 2.6593 2.7123 2.7252 2.7729 2.7925 2.8220 2.8662 2.9482 2.9526 2.9876 2.9936 3.0569 3.0605 3.0878 3.1112 3.1328 3.1581 3.1873 3.2113 3.2211 3.2875 3.3090 3.3139 3.3606 3.3679 3.3809 3.3936 3.4096 3.4313 3.4864 3.5312 3.5395 3.5635 3.5714 3.5718 3.5845 3.6339 3.6936 3.7183 3.7333 3.7649 3.7680 3.8210 3.8289 3.8510 3.9303 3.9396 4.1901 4.1963 4.2155 4.2213 4.2593 4.2631 4.3091 4.3098 4.3805 4.3820 4.4094 4.4176 9.0563 9.0571 9.1784 9.1840 9.2447 9.2780 9.3215 9.3386 9.3987 9.4001 9.5007 9.5115 9.5565 9.5886 9.6266 9.6306 9.6592 9.6957 9.7577 9.7581 10.0603 10.0744 10.1047 10.1135 10.1523 10.1587 10.2871 10.2894 10.3146 10.3168 10.3226 10.3392 10.4630 10.4808 10.5415 10.5440 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 0.4369 ( 29107 PWs) bands (ev): -21.2130 -21.2130 -21.2116 -21.2116 -21.1303 -21.1303 -21.1298 -21.1298 -21.1012 -21.1012 -21.1005 -21.1005 -21.0991 -21.0991 -21.0991 -21.0991 -10.8254 -10.8249 -10.8245 -10.8239 -9.1620 -9.1581 -9.1305 -9.1278 -9.1209 -9.1146 -9.0484 -9.0456 -9.0110 -9.0094 -8.9923 -8.9885 -8.7856 -8.7829 -8.7673 -8.7652 -8.7231 -8.7204 -8.7155 -8.7018 -8.6538 -8.6388 -8.6302 -8.6209 -7.7723 -7.7648 -7.7562 -7.7506 -7.7111 -7.7092 -7.6808 -7.6742 -7.6130 -7.6058 -7.5751 -7.5544 -7.4902 -7.4779 -7.4411 -7.4333 -5.9341 -5.9306 -5.9164 -5.9113 -5.8937 -5.8886 -5.8608 -5.8526 -5.8481 -5.8350 -5.8341 -5.8053 -5.7906 -5.7688 -5.7520 -5.7468 -5.7258 -5.7239 -5.7130 -5.7072 -5.6231 -5.6229 -5.6011 -5.5935 -5.5488 -5.5429 -5.5329 -5.5093 -5.1496 -5.1456 -5.1433 -5.1377 1.9189 1.9288 1.9693 1.9966 2.0363 2.0394 2.0707 2.0898 2.1496 2.1566 2.2183 2.2317 2.2617 2.2702 2.3163 2.3366 2.3962 2.4074 2.4843 2.4904 2.5429 2.5467 2.5938 2.6191 2.6339 2.6797 2.7037 2.7135 2.8267 2.8556 2.8793 2.8995 2.9091 2.9264 2.9385 2.9794 3.0409 3.0477 3.0487 3.0726 3.0781 3.0866 3.1106 3.1326 3.1560 3.1673 3.2070 3.2281 3.3432 3.3538 3.3953 3.4443 3.4515 3.4800 3.4898 3.5034 3.5537 3.5687 3.6085 3.6166 3.6680 3.6702 3.6967 3.7136 3.7452 3.7763 3.8060 3.8107 3.8336 3.8428 3.9415 3.9426 4.1346 4.1350 4.1694 4.1727 4.3280 4.3326 4.3681 4.3712 4.3830 4.3903 4.4012 4.4080 9.2795 9.2901 9.3934 9.3962 9.4667 9.4723 9.5072 9.5112 9.5922 9.5995 9.6739 9.6766 9.7511 9.7528 9.8352 9.8380 9.8612 9.8638 9.9450 9.9593 9.9613 9.9645 9.9906 10.0011 10.0365 10.0561 10.2055 10.2124 10.2292 10.2418 10.3221 10.3438 10.3783 10.3810 10.4515 10.4763 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 ( 29112 PWs) bands (ev): -21.2138 -21.2138 -21.2138 -21.2138 -21.1284 -21.1284 -21.1284 -21.1284 -21.1032 -21.1032 -21.0998 -21.0997 -21.0997 -21.0997 -21.0976 -21.0976 -10.8231 -10.8210 -10.8209 -10.8209 -9.1427 -9.1359 -9.1359 -9.1341 -9.1317 -9.1317 -9.0185 -8.9998 -8.9998 -8.9696 -8.8835 -8.8835 -8.8659 -8.8336 -8.8336 -8.7843 -8.7843 -8.7544 -8.7430 -8.7430 -8.6908 -8.6445 -8.6423 -8.6423 -7.7888 -7.7888 -7.7725 -7.7391 -7.7391 -7.6999 -7.6704 -7.6704 -7.6354 -7.5693 -7.5693 -7.4825 -7.4744 -7.4744 -7.4544 -7.3467 -5.9473 -5.9473 -5.9159 -5.9117 -5.9117 -5.8797 -5.8523 -5.8523 -5.8286 -5.8114 -5.8110 -5.8110 -5.7943 -5.7943 -5.7716 -5.7708 -5.7708 -5.6912 -5.6912 -5.6876 -5.6317 -5.5984 -5.5984 -5.5731 -5.5458 -5.5458 -5.5253 -5.5253 -5.2034 -5.1852 -5.1412 -5.1412 1.8297 1.8682 1.8682 1.8948 2.0726 2.0726 2.1130 2.1130 2.1303 2.1541 2.1876 2.1876 2.3491 2.3491 2.3729 2.3845 2.5022 2.5022 2.5865 2.5957 2.5957 2.6066 2.6066 2.6160 2.7005 2.7005 2.7149 2.7306 2.7575 2.7575 2.8156 2.8156 2.8852 2.8937 2.9711 2.9711 3.0265 3.0265 3.0494 3.0494 3.0956 3.0959 3.1798 3.1798 3.1999 3.1999 3.2225 3.3144 3.3225 3.3225 3.4459 3.4620 3.4620 3.5100 3.5167 3.5167 3.5588 3.5588 3.6195 3.6195 3.6244 3.6884 3.6948 3.6948 3.7486 3.7740 3.8141 3.8141 3.8413 3.8413 3.8608 3.8887 4.1994 4.1995 4.2003 4.2003 4.2782 4.2782 4.3539 4.3539 4.3937 4.3937 4.3940 4.3977 9.1293 9.1349 9.1349 9.1498 9.2412 9.2412 9.3480 9.3480 9.4490 9.4766 9.4766 9.4823 9.5892 9.6200 9.6221 9.6222 9.6955 9.6955 9.8988 9.8988 9.9833 9.9907 9.9960 9.9960 10.0848 10.0848 10.1262 10.1393 10.2281 10.2281 10.3358 10.3358 10.5202 10.5203 10.5364 10.5550 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 0.4369 ( 29097 PWs) bands (ev): -21.2123 -21.2123 -21.2123 -21.2123 -21.1299 -21.1299 -21.1299 -21.1299 -21.1018 -21.1018 -21.0998 -21.0998 -21.0997 -21.0997 -21.0990 -21.0990 -10.8245 -10.8234 -10.8228 -10.8228 -9.1576 -9.1531 -9.1531 -9.1526 -9.0923 -9.0923 -9.0318 -9.0207 -9.0074 -9.0074 -8.9747 -8.9747 -8.8213 -8.8213 -8.7885 -8.7600 -8.7600 -8.7439 -8.7184 -8.7184 -8.6525 -8.6248 -8.6163 -8.6163 -7.7650 -7.7650 -7.7549 -7.7437 -7.7437 -7.7373 -7.6652 -7.6652 -7.5926 -7.5896 -7.5896 -7.5146 -7.4960 -7.4960 -7.4602 -7.3886 -5.9386 -5.9323 -5.9323 -5.9026 -5.9026 -5.8941 -5.8446 -5.8446 -5.8345 -5.8304 -5.8304 -5.8113 -5.8031 -5.8031 -5.7635 -5.7454 -5.7454 -5.7129 -5.7129 -5.6953 -5.6146 -5.6146 -5.5918 -5.5502 -5.5478 -5.5478 -5.4899 -5.4899 -5.1954 -5.1877 -5.1388 -5.1388 1.8872 1.8872 1.9732 1.9744 2.0173 2.0432 2.0432 2.0971 2.1181 2.1181 2.2298 2.2298 2.2819 2.3287 2.3287 2.3534 2.4289 2.4289 2.5517 2.5517 2.5750 2.5786 2.6308 2.6308 2.6573 2.7095 2.7188 2.7188 2.7438 2.7438 2.8126 2.8126 2.8759 2.8759 2.9383 2.9921 3.0271 3.0271 3.0404 3.0404 3.0570 3.0646 3.1028 3.1028 3.1849 3.1849 3.2661 3.2661 3.2676 3.2985 3.4390 3.4724 3.4724 3.5224 3.5274 3.5274 3.6229 3.6231 3.6231 3.6556 3.6556 3.6558 3.6902 3.7413 3.7430 3.7430 3.7938 3.7938 3.8447 3.8642 3.8642 3.8841 4.1705 4.1705 4.1932 4.2012 4.2845 4.2845 4.3269 4.3269 4.4213 4.4267 4.4417 4.4417 9.3242 9.3242 9.3542 9.3809 9.3809 9.3862 9.5616 9.5651 9.5776 9.5776 9.6261 9.6261 9.7041 9.7041 9.7050 9.7325 9.8746 9.8746 9.8970 9.8970 9.9775 9.9775 9.9796 10.0186 10.0577 10.0577 10.1383 10.1383 10.2809 10.2809 10.3099 10.3174 10.3760 10.3760 10.4042 10.4255 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 6.6040 ev ! total energy = -928.60135141 Ry Harris-Foulkes estimate = -928.60135141 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.35044751 Ry hartree contribution = 157.97542897 Ry xc contribution = -282.98904632 Ry ewald contribution = -636.23728655 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba4Br6O.save init_run : 10.10s CPU 6.83s WALL ( 1 calls) electrons : 313.37s CPU 222.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.53s CPU 4.35s WALL ( 1 calls) potinit : 0.43s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 225.57s CPU 175.20s WALL ( 12 calls) sum_band : 74.75s CPU 39.36s WALL ( 12 calls) v_of_rho : 0.96s CPU 0.50s WALL ( 13 calls) v_h : 0.07s CPU 0.04s WALL ( 13 calls) v_xc : 0.89s CPU 0.46s WALL ( 13 calls) newd : 11.78s CPU 7.17s WALL ( 13 calls) mix_rho : 0.63s CPU 0.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.25s CPU 0.67s WALL ( 150 calls) cegterg : 211.97s CPU 168.05s WALL ( 72 calls) Called by sum_band: sum_band:bec : 3.17s CPU 1.61s WALL ( 72 calls) addusdens : 7.48s CPU 4.82s WALL ( 12 calls) Called by *egterg: h_psi : 136.75s CPU 92.65s WALL ( 401 calls) s_psi : 11.52s CPU 11.49s WALL ( 401 calls) g_psi : 0.37s CPU 0.37s WALL ( 323 calls) cdiaghg : 33.72s CPU 34.32s WALL ( 395 calls) cegterg:over : 10.96s CPU 10.94s WALL ( 323 calls) cegterg:upda : 10.52s CPU 10.87s WALL ( 323 calls) cegterg:last : 3.78s CPU 3.79s WALL ( 72 calls) cdiaghg:chol : 2.19s CPU 2.30s WALL ( 395 calls) cdiaghg:inve : 1.75s CPU 1.74s WALL ( 395 calls) cdiaghg:para : 3.29s CPU 3.31s WALL ( 790 calls) Called by h_psi: h_psi:vloc : 113.68s CPU 69.70s WALL ( 401 calls) h_psi:vnl : 22.04s CPU 22.17s WALL ( 401 calls) add_vuspsi : 10.83s CPU 10.90s WALL ( 401 calls) General routines calbec : 23.78s CPU 17.68s WALL ( 473 calls) fft : 2.03s CPU 1.12s WALL ( 387 calls) ffts : 0.32s CPU 0.18s WALL ( 100 calls) fftw : 139.72s CPU 80.36s WALL ( 190104 calls) interpolate : 0.78s CPU 0.43s WALL ( 100 calls) Parallel routines fft_scatter : 40.20s CPU 28.34s WALL ( 190591 calls) PWSCF : 5m30.18s CPU 4m 1.72s WALL This run was terminated on: 19: 0:52 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=