Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:10:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 69 18 8395 4903 668 Max 100 70 19 8402 4938 671 Sum 7147 4993 1333 604693 354251 48175 bravais-lattice index = 14 lattice parameter (alat) = 15.0649 a.u. unit-cell volume = 3664.7710 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.064896 celldm(2)= 1.000000 celldm(3)= 1.237707 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 1.237707 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.807946 ) PseudoPot. # 1 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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2693152), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2693152), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2693152), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2693152), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2693152), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 604693 G-vectors FFT dimensions: ( 108, 108, 128) Smooth grid: 354251 G-vectors FFT dimensions: ( 90, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.72 Mb ( 1240, 144) NL pseudopotentials 3.59 Mb ( 620, 380) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 8399) G-vector shells 0.03 Mb ( 4020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.90 Mb ( 1240, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.67 Mb ( 380, 2, 144) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 119.88350, renormalised to 120.00000 Starting wfc are 138 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 8.0 secs per-process dynamical memory: 158.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 4.2 total cpu time spent up to now is 37.2 secs total energy = -697.26474727 Ry Harris-Foulkes estimate = -697.86692566 Ry estimated scf accuracy < 0.80665798 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 5.0 total cpu time spent up to now is 55.5 secs total energy = -697.28300598 Ry Harris-Foulkes estimate = -697.85426849 Ry estimated scf accuracy < 1.18685251 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 3.6 total cpu time spent up to now is 71.1 secs total energy = -697.56676854 Ry Harris-Foulkes estimate = -697.63595314 Ry estimated scf accuracy < 0.17025295 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.2 total cpu time spent up to now is 87.2 secs total energy = -697.59715724 Ry Harris-Foulkes estimate = -697.60048958 Ry estimated scf accuracy < 0.00749566 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-06, avg # of iterations = 11.7 total cpu time spent up to now is 108.5 secs total energy = -697.59891037 Ry Harris-Foulkes estimate = -697.59911248 Ry estimated scf accuracy < 0.00068875 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-07, avg # of iterations = 8.2 total cpu time spent up to now is 126.6 secs total energy = -697.59908596 Ry Harris-Foulkes estimate = -697.59908730 Ry estimated scf accuracy < 0.00004185 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 2.2 total cpu time spent up to now is 141.8 secs total energy = -697.59909651 Ry Harris-Foulkes estimate = -697.59909734 Ry estimated scf accuracy < 0.00000308 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 3.8 total cpu time spent up to now is 158.0 secs total energy = -697.59909764 Ry Harris-Foulkes estimate = -697.59909766 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 3.1 total cpu time spent up to now is 174.4 secs total energy = -697.59909779 Ry Harris-Foulkes estimate = -697.59909778 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 3.7 total cpu time spent up to now is 193.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 44369 PWs) bands (ev): -20.7457 -20.7457 -20.7451 -20.7451 -20.7400 -20.7400 -20.7393 -20.7393 -17.7843 -17.7843 -17.7819 -17.7819 -17.7803 -17.7803 -17.7775 -17.7775 -17.7445 -17.7445 -17.7445 -17.7445 -15.8699 -15.8699 -15.7999 -15.7999 -15.7950 -15.7950 -11.0968 -11.0968 -10.8420 -10.8420 -10.4912 -10.4912 -10.3908 -10.3908 -10.3741 -10.3741 -10.3442 -10.3442 -10.3323 -10.3323 -10.1723 -10.1723 -10.1717 -10.1717 -6.6132 -6.6132 -6.0809 -6.0809 -4.6405 -4.6405 -4.5802 -4.5802 -4.5690 -4.5690 -3.2313 -3.2313 -3.1939 -3.1939 -3.1746 -3.1746 -3.1458 -3.1458 -3.1437 -3.1437 -3.1379 -3.1379 -1.0124 -1.0124 -0.4897 -0.4897 -0.4153 -0.4153 0.1156 0.1156 0.5695 0.5695 0.5954 0.5954 0.9573 0.9573 1.0819 1.0819 1.2714 1.2714 1.3182 1.3182 1.3875 1.3875 1.4372 1.4372 1.5612 1.5612 1.5974 1.5974 1.7660 1.7660 1.8548 1.8548 1.8566 1.8566 2.0818 2.0818 2.1229 2.1229 2.1721 2.1721 2.2876 2.2876 2.3387 2.3387 2.4041 2.4041 2.4158 2.4158 2.4161 2.4161 2.4900 2.4900 3.1292 3.1292 4.9951 4.9951 6.3378 6.3378 6.4084 6.4084 6.7843 6.7843 7.4837 7.4837 7.8870 7.8870 7.9382 7.9382 8.1413 8.1413 8.1431 8.1431 8.8496 8.8496 8.8851 8.8851 8.9260 8.9260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2693 ( 44285 PWs) bands (ev): -20.7457 -20.7457 -20.7451 -20.7451 -20.7400 -20.7400 -20.7393 -20.7393 -17.7843 -17.7843 -17.7819 -17.7819 -17.7803 -17.7803 -17.7775 -17.7775 -17.7445 -17.7445 -17.7445 -17.7445 -15.8699 -15.8699 -15.7998 -15.7998 -15.7952 -15.7952 -11.0656 -11.0656 -10.9064 -10.9064 -10.4559 -10.4559 -10.4134 -10.4134 -10.3995 -10.3995 -10.3007 -10.3007 -10.2887 -10.2887 -10.1908 -10.1908 -10.1902 -10.1902 -6.6607 -6.6607 -6.0301 -6.0301 -4.6485 -4.6485 -4.5824 -4.5824 -4.5584 -4.5584 -3.2452 -3.2452 -3.2318 -3.2318 -3.1681 -3.1681 -3.1388 -3.1388 -3.1336 -3.1336 -3.1053 -3.1053 -1.0194 -1.0194 -0.5010 -0.5010 -0.3212 -0.3212 -0.0310 -0.0310 0.3383 0.3383 0.5494 0.5494 1.0376 1.0376 1.0647 1.0647 1.2176 1.2176 1.4081 1.4081 1.5124 1.5124 1.6039 1.6039 1.7205 1.7205 1.7283 1.7283 1.7861 1.7861 1.8058 1.8058 1.8396 1.8396 2.0487 2.0487 2.0908 2.0908 2.1815 2.1815 2.2214 2.2214 2.3300 2.3300 2.3400 2.3400 2.3598 2.3598 2.5798 2.5798 2.5958 2.5958 2.8293 2.8293 4.9034 4.9034 6.2473 6.2473 6.3901 6.3901 6.5452 6.5452 7.8308 7.8308 8.0782 8.0782 8.3222 8.3223 8.4310 8.4310 8.4489 8.4489 8.7098 8.7098 9.0069 9.0091 9.0123 9.0800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 44267 PWs) bands (ev): -20.7456 -20.7456 -20.7452 -20.7452 -20.7399 -20.7399 -20.7394 -20.7394 -17.7841 -17.7841 -17.7824 -17.7824 -17.7798 -17.7798 -17.7778 -17.7778 -17.7445 -17.7445 -17.7445 -17.7445 -15.8696 -15.8696 -15.7991 -15.7991 -15.7955 -15.7955 -11.0548 -11.0548 -10.8538 -10.8538 -10.4640 -10.4640 -10.4248 -10.4248 -10.4059 -10.4059 -10.3442 -10.3442 -10.3050 -10.3050 -10.2159 -10.2159 -10.1828 -10.1828 -6.5222 -6.5222 -6.1235 -6.1235 -4.6304 -4.6304 -4.5691 -4.5691 -4.5610 -4.5610 -3.2080 -3.2080 -3.1848 -3.1848 -3.1468 -3.1468 -3.1356 -3.1356 -3.1258 -3.1258 -3.1167 -3.1167 -0.9528 -0.9528 -0.5245 -0.5245 -0.3896 -0.3896 0.0645 0.0645 0.4363 0.4363 0.6093 0.6093 0.9016 0.9016 1.0195 1.0195 1.2738 1.2738 1.3509 1.3509 1.4134 1.4134 1.4839 1.4839 1.6166 1.6166 1.6911 1.6911 1.7272 1.7272 1.7920 1.7920 1.8345 1.8345 1.9524 1.9524 2.0271 2.0271 2.0800 2.0800 2.1717 2.1717 2.2486 2.2486 2.2758 2.2758 2.3230 2.3230 2.3684 2.3684 2.4842 2.4842 3.1033 3.1033 5.2304 5.2304 6.0341 6.0341 6.6314 6.6314 7.1030 7.1030 7.8189 7.8189 8.0681 8.0681 8.1298 8.1298 8.4566 8.4566 8.4616 8.4616 9.1339 9.1339 9.1650 9.1650 9.3064 9.3065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2693 ( 44298 PWs) bands (ev): -20.7456 -20.7456 -20.7452 -20.7452 -20.7399 -20.7399 -20.7394 -20.7394 -17.7841 -17.7841 -17.7824 -17.7824 -17.7798 -17.7798 -17.7778 -17.7778 -17.7445 -17.7445 -17.7445 -17.7445 -15.8696 -15.8696 -15.7990 -15.7990 -15.7956 -15.7956 -11.0284 -11.0284 -10.9004 -10.9004 -10.4458 -10.4458 -10.4213 -10.4213 -10.4097 -10.4097 -10.3580 -10.3580 -10.2844 -10.2844 -10.2048 -10.2048 -10.1952 -10.1952 -6.5584 -6.5584 -6.0871 -6.0871 -4.6349 -4.6349 -4.5724 -4.5724 -4.5530 -4.5530 -3.2193 -3.2193 -3.2010 -3.2010 -3.1473 -3.1473 -3.1326 -3.1326 -3.1153 -3.1153 -3.1011 -3.1011 -0.9460 -0.9460 -0.5452 -0.5452 -0.3701 -0.3701 0.0279 0.0279 0.3044 0.3044 0.6160 0.6160 0.9600 0.9600 1.1127 1.1127 1.2813 1.2813 1.3104 1.3104 1.4264 1.4264 1.4965 1.4965 1.6183 1.6183 1.7163 1.7163 1.7647 1.7647 1.8147 1.8147 1.8355 1.8355 1.9617 1.9617 2.0466 2.0466 2.0781 2.0781 2.1199 2.1199 2.2137 2.2137 2.2766 2.2766 2.3473 2.3473 2.4218 2.4218 2.5509 2.5509 2.9452 2.9452 5.1322 5.1322 6.1213 6.1213 6.5192 6.5192 6.9918 6.9918 7.9694 7.9694 8.2623 8.2623 8.3965 8.3965 8.6889 8.6889 8.7206 8.7206 8.9709 8.9709 9.2698 9.2699 9.2965 9.2970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 44288 PWs) bands (ev): -20.7455 -20.7455 -20.7453 -20.7453 -20.7398 -20.7398 -20.7395 -20.7395 -17.7837 -17.7837 -17.7829 -17.7829 -17.7792 -17.7792 -17.7783 -17.7783 -17.7445 -17.7445 -17.7445 -17.7445 -15.8693 -15.8693 -15.7979 -15.7979 -15.7963 -15.7963 -10.9837 -10.9837 -10.8981 -10.8981 -10.4496 -10.4496 -10.4400 -10.4400 -10.4172 -10.4172 -10.3189 -10.3189 -10.3040 -10.3040 -10.2777 -10.2777 -10.1976 -10.1976 -6.3869 -6.3869 -6.2112 -6.2112 -4.6203 -4.6203 -4.5571 -4.5571 -4.5541 -4.5541 -3.1915 -3.1915 -3.1669 -3.1669 -3.1304 -3.1304 -3.1268 -3.1268 -3.0965 -3.0965 -3.0939 -3.0939 -0.8738 -0.8738 -0.5650 -0.5650 -0.3712 -0.3712 0.1984 0.1984 0.2087 0.2087 0.4574 0.4574 0.7841 0.7841 1.1146 1.1146 1.2490 1.2490 1.4175 1.4175 1.5064 1.5064 1.5649 1.5649 1.5925 1.5925 1.5974 1.5974 1.6861 1.6861 1.7072 1.7072 1.8100 1.8100 1.8610 1.8610 1.9055 1.9055 1.9458 1.9458 2.1543 2.1543 2.1756 2.1756 2.2207 2.2207 2.2584 2.2584 2.4900 2.4900 2.5435 2.5435 2.8582 2.8582 5.4641 5.4641 5.8176 5.8176 6.7794 6.7794 7.4886 7.4886 7.9768 7.9768 8.1944 8.1944 8.8045 8.8045 8.8704 8.8705 9.0895 9.0895 9.1278 9.1278 9.1412 9.1412 9.2136 9.2136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2693 ( 44248 PWs) bands (ev): -20.7455 -20.7455 -20.7453 -20.7453 -20.7398 -20.7398 -20.7395 -20.7395 -17.7837 -17.7837 -17.7829 -17.7829 -17.7792 -17.7792 -17.7783 -17.7783 -17.7445 -17.7445 -17.7445 -17.7445 -15.8693 -15.8693 -15.7979 -15.7979 -15.7963 -15.7963 -10.9720 -10.9720 -10.9097 -10.9097 -10.4891 -10.4891 -10.4178 -10.4178 -10.3983 -10.3983 -10.3377 -10.3377 -10.3227 -10.3227 -10.2623 -10.2623 -10.1747 -10.1747 -6.4047 -6.4047 -6.1965 -6.1965 -4.6211 -4.6211 -4.5609 -4.5609 -4.5494 -4.5494 -3.1940 -3.1940 -3.1650 -3.1650 -3.1419 -3.1419 -3.1107 -3.1107 -3.1024 -3.1024 -3.0938 -3.0938 -0.8379 -0.8379 -0.6238 -0.6238 -0.4041 -0.4041 0.1429 0.1429 0.3539 0.3539 0.4604 0.4604 0.8925 0.8925 1.1140 1.1140 1.2343 1.2343 1.3863 1.3863 1.4392 1.4392 1.4761 1.4761 1.5294 1.5294 1.5983 1.5983 1.6623 1.6623 1.7421 1.7421 1.8129 1.8129 1.8723 1.8723 1.9689 1.9689 2.0059 2.0059 2.0776 2.0776 2.1108 2.1108 2.2550 2.2550 2.3437 2.3437 2.4249 2.4249 2.6054 2.6054 2.8569 2.8569 5.3842 5.3842 5.9415 5.9415 6.7454 6.7454 7.5857 7.5857 7.8236 7.8236 8.1838 8.1838 8.8721 8.8722 8.9335 8.9335 9.1995 9.1995 9.2241 9.2241 9.3174 9.3175 9.3314 9.3314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 44277 PWs) bands (ev): -20.7455 -20.7455 -20.7453 -20.7453 -20.7398 -20.7398 -20.7395 -20.7395 -17.7837 -17.7837 -17.7829 -17.7829 -17.7792 -17.7792 -17.7783 -17.7783 -17.7445 -17.7445 -17.7445 -17.7445 -15.8693 -15.8693 -15.7979 -15.7979 -15.7963 -15.7963 -10.9866 -10.9866 -10.8925 -10.8925 -10.4803 -10.4803 -10.4247 -10.4247 -10.4114 -10.4114 -10.3142 -10.3142 -10.3015 -10.3015 -10.2662 -10.2662 -10.2095 -10.2095 -6.3884 -6.3884 -6.2097 -6.2097 -4.6203 -4.6203 -4.5573 -4.5573 -4.5538 -4.5538 -3.1851 -3.1851 -3.1720 -3.1720 -3.1303 -3.1303 -3.1199 -3.1199 -3.1034 -3.1034 -3.0966 -3.0966 -0.8339 -0.8339 -0.6088 -0.6088 -0.3610 -0.3610 -0.0151 -0.0151 0.3520 0.3520 0.6024 0.6024 0.8999 0.8999 0.9543 0.9543 1.2188 1.2188 1.4100 1.4100 1.4861 1.4861 1.5443 1.5443 1.6103 1.6103 1.6336 1.6336 1.7032 1.7032 1.7345 1.7345 1.7820 1.7820 1.8265 1.8265 1.8824 1.8824 2.0177 2.0177 2.0657 2.0657 2.1073 2.1073 2.2600 2.2600 2.3692 2.3692 2.3894 2.3894 2.5413 2.5413 2.9343 2.9343 5.4001 5.4001 5.8475 5.8475 6.8037 6.8037 7.5561 7.5561 7.9133 7.9133 8.2125 8.2125 8.6702 8.6702 8.9046 8.9046 9.0812 9.0812 9.3134 9.3134 9.3829 9.3829 9.5454 9.5455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2693 ( 44270 PWs) bands (ev): -20.7455 -20.7455 -20.7453 -20.7453 -20.7398 -20.7398 -20.7395 -20.7395 -17.7837 -17.7837 -17.7829 -17.7829 -17.7792 -17.7792 -17.7783 -17.7783 -17.7445 -17.7445 -17.7445 -17.7445 -15.8693 -15.8693 -15.7979 -15.7979 -15.7963 -15.7963 -10.9726 -10.9726 -10.9087 -10.9087 -10.4714 -10.4714 -10.4332 -10.4332 -10.4108 -10.4108 -10.3619 -10.3619 -10.2966 -10.2966 -10.2388 -10.2388 -10.1902 -10.1902 -6.4061 -6.4061 -6.1951 -6.1951 -4.6212 -4.6212 -4.5600 -4.5600 -4.5501 -4.5501 -3.1888 -3.1888 -3.1710 -3.1710 -3.1320 -3.1320 -3.1165 -3.1165 -3.1060 -3.1060 -3.0946 -3.0946 -0.8336 -0.8336 -0.6328 -0.6328 -0.4004 -0.4004 0.1283 0.1283 0.3250 0.3250 0.5351 0.5351 0.9640 0.9640 1.0555 1.0555 1.2166 1.2166 1.2969 1.2969 1.4007 1.4007 1.5056 1.5056 1.5616 1.5616 1.6251 1.6251 1.6911 1.6911 1.7657 1.7657 1.7964 1.7964 1.8675 1.8675 1.9734 1.9734 2.0239 2.0239 2.0846 2.0846 2.1671 2.1671 2.2154 2.2154 2.2568 2.2568 2.3749 2.3749 2.6347 2.6347 2.8925 2.8925 5.4196 5.4196 5.9128 5.9128 6.7814 6.7814 7.4545 7.4545 7.9178 7.9178 8.2051 8.2051 8.8544 8.8544 9.1186 9.1186 9.1730 9.1730 9.2589 9.2589 9.3374 9.3374 9.4515 9.4515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2693 ( 44298 PWs) bands (ev): -20.7456 -20.7456 -20.7452 -20.7452 -20.7399 -20.7399 -20.7394 -20.7394 -17.7841 -17.7841 -17.7824 -17.7824 -17.7798 -17.7798 -17.7778 -17.7778 -17.7445 -17.7445 -17.7445 -17.7445 -15.8696 -15.8696 -15.7990 -15.7990 -15.7956 -15.7956 -11.0294 -11.0294 -10.8982 -10.8982 -10.4719 -10.4719 -10.4192 -10.4192 -10.3847 -10.3847 -10.3372 -10.3372 -10.2997 -10.2997 -10.2359 -10.2359 -10.1718 -10.1718 -6.5586 -6.5586 -6.0869 -6.0869 -4.6349 -4.6349 -4.5724 -4.5724 -4.5530 -4.5530 -3.2199 -3.2199 -3.2008 -3.2008 -3.1472 -3.1472 -3.1306 -3.1306 -3.1166 -3.1166 -3.1015 -3.1015 -0.9308 -0.9308 -0.5041 -0.5041 -0.4157 -0.4157 -0.0788 -0.0788 0.3898 0.3898 0.6533 0.6533 1.0192 1.0192 1.0537 1.0537 1.2381 1.2381 1.2986 1.2986 1.5279 1.5279 1.5430 1.5430 1.6089 1.6089 1.6847 1.6847 1.7021 1.7021 1.7601 1.7601 1.8372 1.8372 1.9467 1.9467 1.9920 1.9920 2.0643 2.0643 2.1332 2.1332 2.2120 2.2120 2.3381 2.3381 2.4224 2.4224 2.4729 2.4729 2.5013 2.5013 2.9294 2.9294 5.0777 5.0777 6.0878 6.0878 6.6337 6.6337 6.9577 6.9577 8.0886 8.0886 8.1974 8.1974 8.3649 8.3649 8.7103 8.7103 8.7713 8.7713 8.9996 8.9996 9.1159 9.1160 9.1730 9.1731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8829 ev ! total energy = -697.59909780 Ry Harris-Foulkes estimate = -697.59909780 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.66003317 Ry hartree contribution = 178.02295498 Ry xc contribution = -161.78889065 Ry ewald contribution = -447.17312896 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs3Bi2Br9.save init_run : 5.30s CPU 5.59s WALL ( 1 calls) electrons : 180.74s CPU 185.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.92s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 155.29s CPU 158.45s WALL ( 11 calls) sum_band : 20.90s CPU 21.82s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.23s CPU 0.23s WALL ( 11 calls) newd : 4.27s CPU 5.14s WALL ( 11 calls) mix_rho : 0.20s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.55s WALL ( 207 calls) cegterg : 145.21s CPU 148.29s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.44s WALL ( 99 calls) addusdens : 1.12s CPU 1.87s WALL ( 11 calls) Called by *egterg: h_psi : 100.04s CPU 100.93s WALL ( 624 calls) s_psi : 5.88s CPU 5.78s WALL ( 624 calls) g_psi : 0.23s CPU 0.22s WALL ( 516 calls) cdiaghg : 21.57s CPU 21.58s WALL ( 606 calls) cegterg:over : 7.92s CPU 7.99s WALL ( 516 calls) cegterg:upda : 7.35s CPU 7.36s WALL ( 516 calls) cegterg:last : 2.35s CPU 2.37s WALL ( 99 calls) cdiaghg:chol : 1.04s CPU 1.05s WALL ( 606 calls) cdiaghg:inve : 0.80s CPU 0.83s WALL ( 606 calls) cdiaghg:para : 1.68s CPU 1.64s WALL ( 1212 calls) Called by h_psi: h_psi:vloc : 84.36s CPU 85.23s WALL ( 624 calls) h_psi:vnl : 15.16s CPU 15.17s WALL ( 624 calls) add_vuspsi : 7.77s CPU 7.84s WALL ( 624 calls) General routines calbec : 9.88s CPU 9.82s WALL ( 723 calls) fft : 0.60s CPU 0.64s WALL ( 335 calls) ffts : 0.12s CPU 0.10s WALL ( 88 calls) fftw : 94.28s CPU 95.39s WALL ( 185300 calls) interpolate : 0.27s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 41.04s CPU 41.50s WALL ( 185723 calls) PWSCF : 3m16.36s CPU 3m25.48s WALL This run was terminated on: 23:13:57 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=