Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 11:13: 0 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 43 12 2836 1695 252 Max 61 44 13 2841 1719 256 Sum 3885 2757 777 181667 109127 16279 bravais-lattice index = 14 lattice parameter (alat) = 12.3418 a.u. unit-cell volume = 1879.9035 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 12.341800 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ba read from file: /home/autes/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 Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Ir 17.00 192.21700 Ir( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 181667 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 109127 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 440, 154) NL pseudopotentials 1.38 Mb ( 220, 412) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2841) G-vector shells 0.01 Mb ( 700) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.14 Mb ( 440, 616) Each subspace H/S matrix 5.79 Mb ( 616, 616) Each matrix 1.94 Mb ( 412, 2, 154) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 127.93060, renormalised to 128.00000 Starting wfc are 152 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 10.3 secs per-process dynamical memory: 100.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 4.5 total cpu time spent up to now is 47.6 secs total energy = -1209.10124822 Ry Harris-Foulkes estimate = -1209.23072840 Ry estimated scf accuracy < 0.23385050 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 5.2 total cpu time spent up to now is 72.2 secs total energy = -1209.03407513 Ry Harris-Foulkes estimate = -1209.27995892 Ry estimated scf accuracy < 0.60997312 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.1 total cpu time spent up to now is 92.7 secs total energy = -1209.16496917 Ry Harris-Foulkes estimate = -1209.19274046 Ry estimated scf accuracy < 0.08551230 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 105.2 secs total energy = -1209.17753530 Ry Harris-Foulkes estimate = -1209.17935784 Ry estimated scf accuracy < 0.00421082 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 5.3 total cpu time spent up to now is 127.2 secs total energy = -1209.17843288 Ry Harris-Foulkes estimate = -1209.17844582 Ry estimated scf accuracy < 0.00009788 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 3.3 total cpu time spent up to now is 143.0 secs total energy = -1209.17846638 Ry Harris-Foulkes estimate = -1209.17847177 Ry estimated scf accuracy < 0.00001622 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.1 total cpu time spent up to now is 160.6 secs total energy = -1209.17846967 Ry Harris-Foulkes estimate = -1209.17846974 Ry estimated scf accuracy < 0.00000156 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 176.4 secs total energy = -1209.17846993 Ry Harris-Foulkes estimate = -1209.17846999 Ry estimated scf accuracy < 0.00000045 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 3.0 total cpu time spent up to now is 192.3 secs total energy = -1209.17847000 Ry Harris-Foulkes estimate = -1209.17847000 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13613 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6720 -45.6720 -45.6718 -45.6718 -45.6718 -45.6718 -45.6709 -45.6709 -32.3362 -32.3362 -32.3362 -32.3362 -32.3316 -32.3316 -32.3316 -32.3316 -32.0280 -32.0280 -32.0263 -32.0263 -32.0260 -32.0260 -32.0260 -32.0260 -14.8367 -14.8367 -14.7199 -14.7199 -14.7199 -14.7199 -14.7197 -14.7197 -1.6815 -1.6815 -1.6744 -1.6744 -1.6744 -1.6744 -1.3386 -1.3386 -0.0210 -0.0210 -0.0210 -0.0210 -0.0142 -0.0142 0.3570 0.3570 0.3570 0.3570 0.3657 0.3657 0.6745 0.6745 0.6745 0.6745 1.2755 1.2755 2.3002 2.3002 2.3132 2.3132 2.3132 2.3132 6.9516 6.9516 6.9516 6.9516 7.0731 7.0731 7.8869 7.8869 7.8869 7.8869 8.1804 8.1804 8.6124 8.6124 8.6124 8.6124 9.3099 9.3099 9.4198 9.4198 9.4198 9.4198 9.8006 9.8006 10.0341 10.0341 10.1181 10.1181 10.1181 10.1181 10.2601 10.2601 10.3796 10.3796 10.3796 10.3796 10.7961 10.7961 10.7961 10.7961 11.0116 11.0116 11.1219 11.1219 11.1219 11.1219 11.3777 11.3777 11.5900 11.5900 11.8542 11.8542 11.8542 11.8542 12.4154 12.4154 12.4154 12.4154 13.1108 13.1108 13.1108 13.1108 13.3002 13.3002 14.5559 14.5559 14.7709 14.7709 14.7709 14.7709 15.0479 15.0479 15.9331 15.9331 15.9331 15.9331 16.0278 16.0278 16.9870 16.9870 17.1935 17.1935 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 0.3063 0.3063 0.3063 0.3063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 13610 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6721 -45.6719 -45.6719 -45.6719 -45.6716 -45.6715 -45.6710 -45.6710 -32.3373 -32.3373 -32.3346 -32.3346 -32.3320 -32.3319 -32.3318 -32.3318 -32.0284 -32.0272 -32.0271 -32.0267 -32.0265 -32.0261 -32.0254 -32.0252 -14.8232 -14.8232 -14.7497 -14.7496 -14.7160 -14.7160 -14.7069 -14.7068 -1.7247 -1.6977 -1.6872 -1.6691 -1.6282 -1.6198 -1.4061 -1.4014 -0.1288 -0.1240 -0.0832 0.0881 0.1009 0.1599 0.2207 0.2208 0.3054 0.3361 0.4550 0.4736 0.5519 0.5569 0.6578 0.6698 1.5998 1.6137 2.2084 2.2333 2.2817 2.3045 2.3296 2.3390 6.7829 6.8542 7.0297 7.0820 7.2856 7.4014 7.7181 7.7698 7.9192 7.9342 8.1471 8.1991 8.3137 8.5141 8.5496 8.6262 9.0630 9.1573 9.2320 9.3993 9.4317 9.4581 9.5498 9.6631 9.9317 10.0725 10.0924 10.1173 10.2254 10.2708 10.3033 10.4104 10.5025 10.5675 10.5689 10.7855 10.7889 10.8115 10.8296 10.8324 10.9146 11.0058 11.0547 11.0891 11.1178 11.3713 11.4193 11.4525 11.6190 11.6371 11.6861 11.6963 11.7472 11.8105 11.9235 12.0797 12.4248 12.5027 13.1848 13.3560 13.3722 13.5328 13.5888 13.6213 14.2844 14.3741 14.4734 14.4823 14.8238 14.8748 15.2160 15.2335 15.7113 15.7617 15.8742 15.8884 15.9724 16.0040 16.3268 16.3440 16.7063 16.7316 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 0.1803 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 13598 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6720 -45.6720 -45.6719 -45.6719 -45.6712 -45.6712 -45.6712 -45.6712 -32.3376 -32.3376 -32.3329 -32.3329 -32.3329 -32.3329 -32.3322 -32.3322 -32.0280 -32.0280 -32.0267 -32.0267 -32.0265 -32.0265 -32.0251 -32.0251 -14.7891 -14.7891 -14.7890 -14.7890 -14.7085 -14.7085 -14.7085 -14.7085 -1.7265 -1.7265 -1.6769 -1.6769 -1.5315 -1.5315 -1.5309 -1.5309 -0.1292 -0.1292 -0.0742 -0.0742 0.1669 0.1669 0.2374 0.2374 0.3639 0.3639 0.3958 0.3958 0.5798 0.5798 0.6174 0.6174 2.0083 2.0083 2.0317 2.0317 2.2864 2.2864 2.3155 2.3155 6.9285 6.9285 7.0048 7.0048 7.4936 7.4936 7.5800 7.5800 8.0238 8.0238 8.2227 8.2227 8.3241 8.3241 8.3847 8.3847 9.0289 9.0289 9.1835 9.1835 9.4433 9.4433 9.5080 9.5080 10.0954 10.0954 10.1300 10.1300 10.1957 10.1957 10.4230 10.4230 10.4515 10.4515 10.8036 10.8036 10.8825 10.8825 10.9570 10.9570 11.0827 11.0827 11.1120 11.1120 11.2659 11.2659 11.2890 11.2890 11.5399 11.5399 11.6309 11.6309 11.7619 11.7619 11.8528 11.8528 12.8490 12.8490 13.0833 13.0833 13.8212 13.8212 13.9078 13.9078 14.0603 14.0603 14.1029 14.1029 15.1817 15.1817 15.2101 15.2101 15.7171 15.7172 15.7667 15.7667 16.0197 16.0197 16.0206 16.0206 16.6292 16.6292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 13675 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6721 -45.6720 -45.6719 -45.6719 -45.6716 -45.6715 -45.6711 -45.6711 -32.3373 -32.3372 -32.3343 -32.3343 -32.3326 -32.3326 -32.3316 -32.3316 -32.0284 -32.0274 -32.0272 -32.0271 -32.0265 -32.0257 -32.0254 -32.0251 -14.8115 -14.8114 -14.7565 -14.7564 -14.7205 -14.7204 -14.7068 -14.7066 -1.7279 -1.7004 -1.6727 -1.6539 -1.6421 -1.6124 -1.4682 -1.4533 -0.1850 -0.1241 -0.0683 0.0590 0.0991 0.1835 0.2090 0.2178 0.3120 0.3316 0.3775 0.4808 0.5152 0.6014 0.6752 0.7029 1.7850 1.8033 2.1982 2.2159 2.2446 2.2911 2.3134 2.3523 6.8665 6.9180 7.0832 7.1092 7.4160 7.5761 7.6914 7.7128 7.8788 7.9139 8.1249 8.1430 8.2335 8.4004 8.5269 8.5412 8.9537 9.0253 9.0617 9.1557 9.2997 9.4031 9.6996 9.7671 9.8462 10.0277 10.0958 10.1396 10.2517 10.3143 10.3705 10.3885 10.4613 10.5576 10.5605 10.6327 10.6919 10.8383 10.8554 10.9166 11.0225 11.0722 11.0887 11.1773 11.2648 11.3177 11.3551 11.4084 11.5465 11.6019 11.6753 11.7111 11.7794 11.8562 12.0606 12.1615 12.3720 12.4640 13.3865 13.5031 13.5677 13.6101 13.7748 13.8530 14.1762 14.2517 14.5637 14.6100 14.6875 14.7546 15.4345 15.4400 15.5204 15.6018 15.7667 15.8022 15.8717 15.9476 16.4058 16.4514 16.4704 16.4802 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 0.9145 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 13692 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6721 -45.6721 -45.6719 -45.6719 -45.6714 -45.6714 -45.6714 -45.6714 -32.3372 -32.3372 -32.3342 -32.3342 -32.3326 -32.3326 -32.3318 -32.3318 -32.0281 -32.0281 -32.0273 -32.0273 -32.0260 -32.0260 -32.0251 -32.0251 -14.7831 -14.7831 -14.7830 -14.7830 -14.7142 -14.7142 -14.7141 -14.7141 -1.7149 -1.7149 -1.6638 -1.6638 -1.5821 -1.5821 -1.5530 -1.5530 -0.1487 -0.1487 -0.0735 -0.0735 0.1504 0.1504 0.2378 0.2378 0.3125 0.3125 0.3978 0.3978 0.6131 0.6131 0.6788 0.6788 2.0578 2.0578 2.0951 2.0951 2.2613 2.2613 2.3252 2.3252 7.0495 7.0495 7.1314 7.1314 7.5317 7.5317 7.6344 7.6344 7.9352 7.9352 8.1344 8.1344 8.2532 8.2532 8.3928 8.3928 8.8504 8.8504 8.9735 8.9735 9.4683 9.4683 9.5658 9.5658 9.9814 9.9814 10.1078 10.1078 10.2802 10.2802 10.3329 10.3329 10.4190 10.4190 10.6124 10.6124 10.7599 10.7599 10.9076 10.9076 11.1199 11.1199 11.1770 11.1770 11.3269 11.3269 11.3784 11.3784 11.5351 11.5351 11.6832 11.6832 11.8451 11.8451 11.9488 11.9488 13.0310 13.0310 13.2152 13.2152 13.9392 13.9392 13.9717 13.9717 14.2842 14.2842 14.4115 14.4115 14.9292 14.9292 15.0023 15.0023 15.6653 15.6653 15.7624 15.7624 15.9879 15.9879 16.0119 16.0119 16.5893 16.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 13672 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6719 -45.6719 -45.6719 -45.6719 -45.6714 -45.6714 -45.6714 -45.6714 -32.3359 -32.3359 -32.3359 -32.3359 -32.3320 -32.3320 -32.3320 -32.3320 -32.0279 -32.0279 -32.0279 -32.0279 -32.0254 -32.0254 -32.0254 -32.0254 -14.7758 -14.7758 -14.7758 -14.7758 -14.7211 -14.7211 -14.7211 -14.7211 -1.6691 -1.6691 -1.6691 -1.6691 -1.6115 -1.6115 -1.6115 -1.6115 -0.1133 -0.1133 -0.1133 -0.1133 0.1470 0.1470 0.1470 0.1470 0.3681 0.3681 0.3681 0.3681 0.6851 0.6851 0.6851 0.6851 2.1530 2.1530 2.1530 2.1530 2.2695 2.2695 2.2695 2.2695 7.1553 7.1553 7.1553 7.1553 7.7158 7.7158 7.7158 7.7158 7.9866 7.9866 7.9866 7.9866 8.2606 8.2606 8.2606 8.2606 8.7079 8.7079 8.7079 8.7079 9.5825 9.5825 9.5825 9.5825 9.9249 9.9249 9.9249 9.9249 10.2494 10.2494 10.2494 10.2494 10.4579 10.4579 10.4579 10.4579 10.7799 10.7799 10.7799 10.7799 11.1594 11.1594 11.1594 11.1594 11.4129 11.4129 11.4129 11.4129 11.6474 11.6474 11.6474 11.6474 12.0909 12.0909 12.0909 12.0909 13.1110 13.1110 13.1110 13.1110 14.2794 14.2794 14.2794 14.2794 14.4934 14.4934 14.4934 14.4934 14.7334 14.7334 14.7334 14.7334 15.6291 15.6291 15.6291 15.6291 16.0192 16.0192 16.0192 16.0192 16.3670 16.3671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 13661 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6721 -45.6719 -45.6719 -45.6718 -45.6716 -45.6715 -45.6712 -45.6712 -32.3371 -32.3370 -32.3341 -32.3340 -32.3335 -32.3331 -32.3315 -32.3313 -32.0286 -32.0280 -32.0268 -32.0267 -32.0266 -32.0256 -32.0255 -32.0250 -14.8010 -14.8009 -14.7579 -14.7577 -14.7257 -14.7255 -14.7101 -14.7100 -1.7284 -1.7045 -1.6745 -1.6543 -1.6380 -1.6142 -1.5101 -1.5013 -0.2202 -0.0955 -0.0661 -0.0526 0.1357 0.1481 0.2082 0.2723 0.2802 0.3228 0.3990 0.4460 0.5718 0.6230 0.6919 0.7065 1.9212 1.9231 2.1887 2.2074 2.2481 2.3017 2.3102 2.3362 6.9730 6.9974 7.1700 7.1752 7.4945 7.6235 7.7117 7.7389 7.8329 7.9032 8.0072 8.1318 8.2349 8.3754 8.4596 8.4822 8.8109 8.9592 8.9616 9.0067 9.2383 9.2921 9.6731 9.7407 9.8255 10.0005 10.0473 10.1503 10.1649 10.2495 10.2827 10.3632 10.4484 10.5661 10.6253 10.6566 10.6926 10.6971 10.8301 10.8679 11.0282 11.0772 11.1153 11.1389 11.2493 11.3176 11.4199 11.4231 11.4747 11.5246 11.7836 11.8879 12.0142 12.1554 12.1861 12.3495 12.4496 12.5140 13.2839 13.3338 13.5651 13.8004 13.8481 13.9924 14.1072 14.1742 14.6433 14.6686 14.7267 14.8265 15.2801 15.3042 15.4252 15.4994 15.8451 15.8503 15.9382 15.9870 16.2392 16.2974 16.4415 16.4998 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 0.9824 0.0345 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 13684 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6720 -45.6720 -45.6719 -45.6719 -45.6715 -45.6715 -45.6714 -45.6714 -32.3368 -32.3368 -32.3342 -32.3342 -32.3335 -32.3335 -32.3314 -32.3314 -32.0285 -32.0285 -32.0269 -32.0269 -32.0259 -32.0259 -32.0251 -32.0251 -14.7764 -14.7764 -14.7763 -14.7763 -14.7206 -14.7206 -14.7204 -14.7204 -1.7140 -1.7140 -1.6685 -1.6685 -1.6037 -1.6037 -1.5737 -1.5737 -0.1871 -0.1871 -0.0439 -0.0439 0.0886 0.0886 0.2133 0.2133 0.3370 0.3370 0.4628 0.4628 0.6032 0.6032 0.7076 0.7076 2.1115 2.1115 2.1427 2.1427 2.2583 2.2583 2.3192 2.3192 7.1380 7.1380 7.2154 7.2154 7.5802 7.5802 7.7319 7.7319 7.9047 7.9047 8.0887 8.0887 8.1994 8.1994 8.3735 8.3735 8.7468 8.7468 8.8870 8.8870 9.3612 9.3612 9.4870 9.4870 9.9365 9.9365 10.0186 10.0186 10.1632 10.1632 10.2547 10.2547 10.4835 10.4835 10.6061 10.6061 10.7370 10.7370 10.8463 10.8463 10.9906 10.9906 11.1447 11.1447 11.2376 11.2376 11.3933 11.3933 11.7788 11.7788 11.9117 11.9117 12.1093 12.1093 12.2315 12.2315 13.0106 13.0106 13.2101 13.2101 13.6450 13.6450 13.8354 13.8354 14.3245 14.3245 14.4447 14.4447 15.0184 15.0184 15.0912 15.0912 15.6374 15.6374 15.6946 15.6946 16.0082 16.0082 16.0961 16.0961 16.4446 16.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 13640 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6718 -45.6718 -45.6718 -45.6718 -45.6715 -45.6715 -45.6715 -45.6715 -32.3358 -32.3358 -32.3353 -32.3353 -32.3334 -32.3334 -32.3312 -32.3312 -32.0287 -32.0287 -32.0267 -32.0267 -32.0256 -32.0256 -32.0253 -32.0253 -14.7677 -14.7677 -14.7676 -14.7676 -14.7290 -14.7290 -14.7288 -14.7288 -1.6979 -1.6979 -1.6776 -1.6776 -1.6320 -1.6320 -1.5994 -1.5994 -0.2010 -0.2010 -0.0485 -0.0485 0.0691 0.0691 0.1544 0.1544 0.3966 0.3966 0.4784 0.4784 0.6492 0.6492 0.7005 0.7005 2.1721 2.1721 2.1959 2.1959 2.2654 2.2654 2.2858 2.2858 7.2915 7.2915 7.3129 7.3129 7.6729 7.6729 7.7441 7.7441 7.9182 7.9182 8.0226 8.0226 8.1696 8.1696 8.2813 8.2813 8.7130 8.7130 8.7158 8.7158 9.3048 9.3048 9.3769 9.3769 9.8963 9.8963 9.9278 9.9278 10.0969 10.0969 10.1313 10.1313 10.4254 10.4254 10.6122 10.6122 10.7032 10.7032 10.8076 10.8076 10.9897 10.9897 11.1185 11.1185 11.2163 11.2163 11.4107 11.4107 12.0591 12.0591 12.1483 12.1483 12.3766 12.3766 12.3838 12.3838 13.0387 13.0387 13.0777 13.0777 13.5953 13.5953 13.7160 13.7160 14.4542 14.4542 14.5339 14.5339 14.8768 14.8768 14.9346 14.9346 15.6946 15.6946 15.7313 15.7313 16.1170 16.1170 16.1608 16.1608 16.3048 16.3073 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 0.8844 0.8844 0.8182 0.8182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 13704 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6718 -45.6718 -45.6717 -45.6717 -45.6717 -45.6717 -45.6717 -45.6717 -32.3350 -32.3350 -32.3350 -32.3350 -32.3350 -32.3350 -32.3310 -32.3310 -32.0291 -32.0291 -32.0258 -32.0258 -32.0258 -32.0258 -32.0258 -32.0258 -14.7482 -14.7482 -14.7482 -14.7482 -14.7482 -14.7482 -14.7478 -14.7478 -1.6824 -1.6824 -1.6824 -1.6824 -1.6824 -1.6824 -1.6073 -1.6073 -0.2446 -0.2446 0.0387 0.0387 0.0387 0.0387 0.0387 0.0387 0.5559 0.5559 0.5559 0.5559 0.5559 0.5559 0.6918 0.6918 2.2309 2.2309 2.2309 2.2309 2.2309 2.2309 2.2924 2.2924 7.5678 7.5678 7.5678 7.5678 7.5678 7.5678 7.7256 7.7256 7.8142 7.8142 8.1156 8.1156 8.1156 8.1156 8.1156 8.1156 8.9090 8.9090 8.9090 8.9090 8.9090 8.9090 8.9572 8.9572 9.9087 9.9087 9.9087 9.9087 9.9087 9.9087 10.0386 10.0386 10.3703 10.3703 10.6955 10.6955 10.6955 10.6955 10.6955 10.6955 11.0813 11.0813 11.0813 11.0813 11.0813 11.0813 11.4239 11.4239 12.5755 12.5755 12.5755 12.5755 12.5755 12.5755 12.9242 12.9242 13.0702 13.0702 13.1115 13.1115 13.1115 13.1115 13.1115 13.1115 14.4553 14.4553 14.5939 14.5939 14.5939 14.5939 14.5939 14.5939 16.1139 16.1139 16.2323 16.2323 16.2324 16.2325 16.2325 16.2326 16.3655 16.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 13692 PWs) bands (ev): -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -78.7969 -45.6720 -45.6720 -45.6719 -45.6719 -45.6714 -45.6714 -45.6714 -45.6714 -32.3372 -32.3372 -32.3342 -32.3342 -32.3326 -32.3326 -32.3318 -32.3318 -32.0281 -32.0281 -32.0273 -32.0273 -32.0260 -32.0260 -32.0251 -32.0251 -14.7831 -14.7831 -14.7830 -14.7830 -14.7143 -14.7143 -14.7141 -14.7141 -1.7144 -1.7144 -1.6628 -1.6628 -1.5817 -1.5817 -1.5549 -1.5549 -0.1647 -0.1647 -0.0146 -0.0146 0.0733 0.0733 0.2492 0.2492 0.3197 0.3197 0.4413 0.4413 0.5596 0.5596 0.7020 0.7020 2.0650 2.0650 2.1056 2.1056 2.2592 2.2592 2.3137 2.3137 7.0051 7.0051 7.0850 7.0850 7.5661 7.5661 7.7090 7.7090 7.9550 7.9550 8.1568 8.1568 8.2309 8.2309 8.3634 8.3634 8.8412 8.8412 8.9847 8.9847 9.4523 9.4523 9.5958 9.5958 9.9848 9.9848 10.0256 10.0256 10.2510 10.2510 10.4213 10.4213 10.4743 10.4743 10.5608 10.5608 10.8059 10.8059 10.8932 10.8932 11.0921 11.0921 11.1748 11.1748 11.2312 11.2312 11.4430 11.4430 11.5531 11.5531 11.6789 11.6789 11.9212 11.9212 11.9876 11.9876 12.9491 12.9491 13.1423 13.1423 13.8915 13.8915 14.0042 14.0042 14.1569 14.1569 14.2316 14.2316 15.2437 15.2437 15.2591 15.2591 15.5263 15.5263 15.5614 15.5614 16.1680 16.1680 16.2296 16.2296 16.4329 16.4330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.4042 ev ! total energy = -1209.17847000 Ry Harris-Foulkes estimate = -1209.17847000 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -436.30813299 Ry hartree contribution = 271.01956651 Ry xc contribution = -252.26574596 Ry ewald contribution = -791.62382090 Ry smearing contrib. (-TS) = -0.00033665 Ry convergence has been achieved in 10 iterations Writing output data file BaPIr.save init_run : 6.32s CPU 7.51s WALL ( 1 calls) electrons : 188.50s CPU 198.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.65s CPU 5.23s WALL ( 1 calls) potinit : 0.08s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 161.68s CPU 169.64s WALL ( 11 calls) sum_band : 23.26s CPU 24.57s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.22s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.16s CPU 0.20s WALL ( 11 calls) newd : 2.89s CPU 2.94s WALL ( 11 calls) mix_rho : 0.11s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 253 calls) cegterg : 156.24s CPU 164.09s WALL ( 121 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.06s WALL ( 121 calls) addusdens : 1.43s CPU 1.51s WALL ( 11 calls) Called by *egterg: h_psi : 94.39s CPU 99.89s WALL ( 563 calls) s_psi : 8.32s CPU 8.49s WALL ( 563 calls) g_psi : 0.09s CPU 0.09s WALL ( 431 calls) cdiaghg : 37.75s CPU 38.72s WALL ( 541 calls) cegterg:over : 8.19s CPU 8.97s WALL ( 431 calls) cegterg:upda : 2.76s CPU 2.80s WALL ( 431 calls) cegterg:last : 1.39s CPU 1.41s WALL ( 121 calls) Called by h_psi: h_psi:vloc : 80.18s CPU 84.63s WALL ( 563 calls) h_psi:vnl : 14.17s CPU 15.18s WALL ( 563 calls) add_vuspsi : 7.31s CPU 7.53s WALL ( 563 calls) General routines calbec : 9.40s CPU 10.46s WALL ( 684 calls) fft : 0.55s CPU 0.64s WALL ( 335 calls) ffts : 0.09s CPU 0.09s WALL ( 88 calls) fftw : 96.70s CPU 100.26s WALL ( 231776 calls) interpolate : 0.22s CPU 0.25s WALL ( 88 calls) Parallel routines fft_scatter : 94.60s CPU 83.74s WALL ( 232199 calls) PWSCF : 3m25.45s CPU 3m40.58s WALL This run was terminated on: 11:16:40 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=