Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:24:58 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 38 31 8 2657 1976 282 Max 39 32 9 2667 1990 290 Sum 2741 2245 619 191781 142811 20595 bravais-lattice index = 14 lattice parameter (alat) = 12.8592 a.u. unit-cell volume = 3388.9992 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 12.859207 celldm(2)= 0.930138 celldm(3)= 1.720756 celldm(4)= 0.091797 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 0.930138 0.000000 ) a(3) = ( 0.000000 0.157960 1.713490 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.075110 -0.099110 ) b(3) = ( 0.000000 0.000000 0.583604 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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: /users/gautes/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) Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1945347), wk = 0.0555556 k( 3) = ( 0.0000000 0.2687775 -0.0247776), wk = 0.0555556 k( 4) = ( 0.0000000 0.2687775 0.1697571), wk = 0.0555556 k( 5) = ( 0.0000000 0.2687775 -0.2193123), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5375549 0.0495552), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5375549 0.2440899), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.1945347), wk = 0.1111111 k( 10) = ( 0.3333333 0.2687775 -0.0247776), wk = 0.1111111 k( 11) = ( 0.3333333 0.2687775 0.1697571), wk = 0.1111111 k( 12) = ( 0.3333333 0.2687775 -0.2193123), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5375549 0.0495552), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5375549 0.2440899), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 191781 G-vectors FFT dimensions: ( 64, 60, 108) Smooth grid: 142811 G-vectors FFT dimensions: ( 60, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 510, 148) NL pseudopotentials 2.66 Mb ( 255, 684) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2665) G-vector shells 0.02 Mb ( 2665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.61 Mb ( 510, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 3.09 Mb ( 684, 2, 148) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 123.92961, renormalised to 124.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 3.9 total cpu time spent up to now is 40.4 secs total energy = -518.07583317 Ry Harris-Foulkes estimate = -518.33195053 Ry estimated scf accuracy < 0.51267643 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 5.4 total cpu time spent up to now is 60.3 secs total energy = -517.91748970 Ry Harris-Foulkes estimate = -518.41791580 Ry estimated scf accuracy < 1.20161220 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 6.1 total cpu time spent up to now is 81.2 secs total energy = -518.12481760 Ry Harris-Foulkes estimate = -518.33692995 Ry estimated scf accuracy < 0.77979108 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 4.4 total cpu time spent up to now is 96.9 secs total energy = -518.22679602 Ry Harris-Foulkes estimate = -518.23921500 Ry estimated scf accuracy < 0.03021701 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 5.1 total cpu time spent up to now is 115.4 secs total energy = -518.23421219 Ry Harris-Foulkes estimate = -518.23611862 Ry estimated scf accuracy < 0.00430577 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 4.9 total cpu time spent up to now is 132.0 secs total energy = -518.23510104 Ry Harris-Foulkes estimate = -518.23521922 Ry estimated scf accuracy < 0.00035845 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.6 total cpu time spent up to now is 146.1 secs total energy = -518.23517602 Ry Harris-Foulkes estimate = -518.23518741 Ry estimated scf accuracy < 0.00004470 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 2.9 total cpu time spent up to now is 160.8 secs total energy = -518.23518707 Ry Harris-Foulkes estimate = -518.23518879 Ry estimated scf accuracy < 0.00000534 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 176.6 secs total energy = -518.23518881 Ry Harris-Foulkes estimate = -518.23518914 Ry estimated scf accuracy < 0.00000134 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 190.2 secs total energy = -518.23518907 Ry Harris-Foulkes estimate = -518.23518908 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-11, avg # of iterations = 3.0 total cpu time spent up to now is 205.6 secs total energy = -518.23518911 Ry Harris-Foulkes estimate = -518.23518911 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-12, avg # of iterations = 3.0 total cpu time spent up to now is 221.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17833 PWs) bands (ev): -20.8426 -20.8426 -20.8263 -20.8263 -20.6705 -20.6705 -20.6674 -20.6674 -8.4202 -8.4202 -8.3961 -8.3961 -7.9052 -7.9052 -7.8580 -7.8580 -7.5054 -7.5054 -7.3936 -7.3936 -7.3108 -7.3108 -7.2730 -7.2730 -5.7254 -5.7254 -5.6876 -5.6876 -5.6583 -5.6583 -5.5485 -5.5485 -5.4902 -5.4902 -5.4542 -5.4542 -5.3758 -5.3758 -5.3371 -5.3371 -5.2075 -5.2075 -5.0739 -5.0739 -4.4433 -4.4433 -4.4133 -4.4133 -4.3540 -4.3540 -4.3175 -4.3175 -1.1872 -1.1872 -1.1723 -1.1723 -1.0895 -1.0895 -1.0783 -1.0783 -1.0567 -1.0567 -0.9784 -0.9784 1.4198 1.4198 1.7630 1.7630 1.9779 1.9779 2.1091 2.1091 2.3377 2.3377 2.5173 2.5173 2.8189 2.8189 2.9826 2.9826 3.0978 3.0978 3.1135 3.1135 3.2208 3.2208 3.3376 3.3376 3.4053 3.4053 3.5826 3.5826 3.9465 3.9465 4.1631 4.1631 4.1861 4.1861 4.2236 4.2236 4.5216 4.5216 4.5897 4.5897 4.6174 4.6174 4.9977 4.9977 5.4208 5.4208 5.5761 5.5761 5.7768 5.7768 5.9115 5.9115 5.9555 5.9555 5.9850 5.9850 6.5187 6.5187 6.5853 6.5853 8.3958 8.3958 8.7104 8.7104 8.7625 8.7625 9.0934 9.0934 9.1809 9.1809 9.4543 9.4543 9.5011 9.5011 9.5100 9.5100 9.6071 9.6071 9.7650 9.7650 9.8068 9.8068 9.9419 9.9420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1945 ( 17813 PWs) bands (ev): -20.8426 -20.8426 -20.8263 -20.8263 -20.6706 -20.6706 -20.6673 -20.6673 -8.4227 -8.4227 -8.3912 -8.3912 -7.9395 -7.9395 -7.8310 -7.8310 -7.4773 -7.4773 -7.3852 -7.3852 -7.3271 -7.3271 -7.2873 -7.2873 -5.7789 -5.7789 -5.7057 -5.7057 -5.6242 -5.6242 -5.5301 -5.5301 -5.4702 -5.4702 -5.4443 -5.4443 -5.3768 -5.3768 -5.3382 -5.3382 -5.1934 -5.1934 -5.0944 -5.0944 -4.4641 -4.4641 -4.4336 -4.4336 -4.3468 -4.3468 -4.2811 -4.2811 -1.2626 -1.2626 -1.1018 -1.1018 -1.0887 -1.0887 -1.0801 -1.0801 -1.0566 -1.0566 -0.9789 -0.9789 1.4043 1.4043 1.7502 1.7502 1.9781 1.9781 2.0733 2.0733 2.4300 2.4300 2.5176 2.5176 2.5966 2.5966 3.0893 3.0893 3.1155 3.1155 3.2140 3.2140 3.2610 3.2610 3.3502 3.3502 3.3941 3.3941 3.5619 3.5619 4.0948 4.0948 4.1451 4.1451 4.1931 4.1931 4.3047 4.3047 4.4268 4.4268 4.5586 4.5586 4.6202 4.6202 4.8510 4.8510 5.4385 5.4385 5.5537 5.5537 5.7782 5.7782 5.8133 5.8133 5.9297 5.9297 6.0146 6.0146 6.5008 6.5008 6.6042 6.6042 8.4689 8.4689 8.6903 8.6903 8.8287 8.8287 8.8604 8.8604 9.0148 9.0148 9.4760 9.4760 9.5173 9.5173 9.5668 9.5668 9.6944 9.6944 9.8023 9.8023 9.9545 9.9545 10.0271 10.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2688-0.0248 ( 17858 PWs) bands (ev): -20.8407 -20.8407 -20.8278 -20.8278 -20.6704 -20.6704 -20.6673 -20.6673 -8.4400 -8.4400 -8.3983 -8.3983 -7.9043 -7.9043 -7.8218 -7.8218 -7.5080 -7.5080 -7.3748 -7.3748 -7.2982 -7.2982 -7.2619 -7.2619 -5.8305 -5.8305 -5.6807 -5.6807 -5.6464 -5.6464 -5.5758 -5.5758 -5.4518 -5.4518 -5.4255 -5.4255 -5.3667 -5.3667 -5.3441 -5.3441 -5.2076 -5.2076 -5.1135 -5.1135 -4.5060 -4.5060 -4.4939 -4.4939 -4.4022 -4.4022 -4.3164 -4.3164 -1.1731 -1.1731 -1.1235 -1.1235 -1.0829 -1.0829 -0.9707 -0.9707 -0.9423 -0.9423 -0.8727 -0.8727 1.5917 1.5917 1.8348 1.8348 1.9506 1.9506 2.1828 2.1828 2.3756 2.3756 2.4537 2.4537 2.7489 2.7489 2.9478 2.9478 3.2166 3.2166 3.2650 3.2650 3.3171 3.3171 3.3916 3.3916 3.4493 3.4493 3.6037 3.6037 4.0863 4.0863 4.1344 4.1344 4.3044 4.3044 4.3197 4.3197 4.4820 4.4820 4.5186 4.5186 4.5401 4.5401 4.9097 4.9097 5.0428 5.0428 5.0910 5.0910 5.7334 5.7334 5.7586 5.7586 5.9264 5.9264 6.0527 6.0527 6.4434 6.4434 6.5044 6.5044 8.5130 8.5130 8.6509 8.6509 8.6853 8.6853 8.9197 8.9197 9.2447 9.2447 9.2811 9.2811 9.2895 9.2895 9.5080 9.5080 9.5677 9.5677 9.6523 9.6523 9.7179 9.7179 9.8608 9.8608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2688 0.1698 ( 17840 PWs) bands (ev): -20.8407 -20.8407 -20.8278 -20.8278 -20.6705 -20.6705 -20.6673 -20.6673 -8.4392 -8.4392 -8.3948 -8.3948 -7.9251 -7.9251 -7.8179 -7.8179 -7.4814 -7.4814 -7.3675 -7.3675 -7.3153 -7.3153 -7.2659 -7.2659 -5.8180 -5.8180 -5.7249 -5.7249 -5.6150 -5.6150 -5.5483 -5.5483 -5.4426 -5.4426 -5.4226 -5.4226 -5.3932 -5.3932 -5.3617 -5.3617 -5.2134 -5.2134 -5.1134 -5.1134 -4.5235 -4.5235 -4.4802 -4.4802 -4.3890 -4.3890 -4.3126 -4.3126 -1.2103 -1.2103 -1.0810 -1.0810 -1.0732 -1.0732 -1.0084 -1.0084 -0.9791 -0.9791 -0.8126 -0.8126 1.5985 1.5985 1.8689 1.8689 1.9323 1.9323 2.1294 2.1294 2.3549 2.3549 2.5048 2.5048 2.7219 2.7219 2.9986 2.9986 3.1901 3.1901 3.2547 3.2547 3.3311 3.3311 3.3944 3.3944 3.4672 3.4672 3.5266 3.5266 4.1283 4.1283 4.1718 4.1718 4.2801 4.2801 4.3120 4.3120 4.4876 4.4876 4.4954 4.4954 4.6312 4.6312 4.8662 4.8662 5.0069 5.0069 5.0586 5.0586 5.6115 5.6115 5.8131 5.8131 6.0570 6.0570 6.0895 6.0895 6.4224 6.4224 6.5173 6.5173 8.3967 8.3967 8.6751 8.6751 8.7539 8.7539 8.9612 8.9612 9.0763 9.0763 9.1166 9.1166 9.2720 9.2720 9.4920 9.4920 9.6522 9.6522 9.7538 9.7538 9.7682 9.7683 9.8652 9.8652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2688-0.2193 ( 17870 PWs) bands (ev): -20.8407 -20.8407 -20.8278 -20.8278 -20.6705 -20.6705 -20.6673 -20.6673 -8.4413 -8.4413 -8.3942 -8.3942 -7.9525 -7.9525 -7.7704 -7.7704 -7.4844 -7.4844 -7.3835 -7.3835 -7.3020 -7.3020 -7.2782 -7.2782 -5.8552 -5.8552 -5.6950 -5.6950 -5.6314 -5.6314 -5.5488 -5.5488 -5.4550 -5.4550 -5.4214 -5.4214 -5.3681 -5.3681 -5.3487 -5.3487 -5.2175 -5.2175 -5.1139 -5.1139 -4.5148 -4.5148 -4.4388 -4.4388 -4.3802 -4.3802 -4.3664 -4.3664 -1.2100 -1.2100 -1.0953 -1.0953 -1.0852 -1.0852 -1.0073 -1.0073 -0.9688 -0.9688 -0.8095 -0.8095 1.6500 1.6500 1.7805 1.7805 1.9484 1.9484 2.0917 2.0917 2.4092 2.4092 2.4645 2.4645 2.6689 2.6689 3.1016 3.1016 3.1927 3.1927 3.2931 3.2931 3.3552 3.3552 3.4182 3.4182 3.4863 3.4863 3.5507 3.5507 4.1305 4.1305 4.1622 4.1622 4.2816 4.2816 4.3723 4.3723 4.4380 4.4380 4.5378 4.5378 4.5440 4.5440 4.8380 4.8380 4.9381 4.9381 5.0349 5.0349 5.6427 5.6427 5.8375 5.8375 5.9781 5.9781 6.0537 6.0537 6.4423 6.4423 6.5046 6.5046 8.3954 8.3954 8.6871 8.6871 8.7104 8.7104 8.9475 8.9475 9.0564 9.0564 9.1244 9.1244 9.3733 9.3733 9.5389 9.5389 9.6108 9.6108 9.7123 9.7123 9.7820 9.7820 9.8573 9.8574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5376 0.0496 ( 17874 PWs) bands (ev): -20.8383 -20.8383 -20.8301 -20.8301 -20.6703 -20.6703 -20.6673 -20.6673 -8.4569 -8.4569 -8.4063 -8.4063 -7.8718 -7.8718 -7.8115 -7.8115 -7.5027 -7.5027 -7.3739 -7.3739 -7.2864 -7.2864 -7.2389 -7.2389 -5.9269 -5.9269 -5.7134 -5.7134 -5.5967 -5.5967 -5.5916 -5.5916 -5.4371 -5.4371 -5.3925 -5.3925 -5.3511 -5.3511 -5.3011 -5.3011 -5.2973 -5.2973 -5.1196 -5.1196 -4.5900 -4.5900 -4.5527 -4.5527 -4.4551 -4.4551 -4.2959 -4.2959 -1.1826 -1.1826 -1.1777 -1.1777 -1.0876 -1.0876 -0.9591 -0.9591 -0.7653 -0.7653 -0.5988 -0.5988 1.7936 1.7936 1.9271 1.9271 2.1245 2.1245 2.2204 2.2204 2.3779 2.3779 2.4154 2.4154 2.6803 2.6803 2.9425 2.9425 3.2824 3.2824 3.3230 3.3230 3.3448 3.3448 3.5171 3.5171 3.5761 3.5761 3.6152 3.6152 3.8893 3.8893 3.9089 3.9089 4.0871 4.0871 4.3409 4.3409 4.3470 4.3470 4.5465 4.5465 4.7305 4.7305 4.8601 4.8601 4.8984 4.8984 5.1896 5.1896 5.4790 5.4790 5.7485 5.7485 5.8086 5.8086 6.2569 6.2569 6.3592 6.3592 6.4095 6.4095 8.1793 8.1793 8.3096 8.3096 8.5864 8.5864 8.8025 8.8025 8.9350 8.9350 9.1541 9.1541 9.1749 9.1749 9.4042 9.4042 9.4883 9.4883 9.6257 9.6257 9.7203 9.7203 9.9403 9.9403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5376 0.2441 ( 17862 PWs) bands (ev): -20.8383 -20.8383 -20.8301 -20.8301 -20.6704 -20.6704 -20.6672 -20.6672 -8.4558 -8.4558 -8.4020 -8.4020 -7.9294 -7.9294 -7.7623 -7.7623 -7.4782 -7.4782 -7.3805 -7.3805 -7.2917 -7.2917 -7.2481 -7.2481 -5.8873 -5.8873 -5.7488 -5.7488 -5.6129 -5.6129 -5.5720 -5.5720 -5.4452 -5.4452 -5.4122 -5.4122 -5.3722 -5.3722 -5.3233 -5.3233 -5.2584 -5.2584 -5.1235 -5.1235 -4.5652 -4.5652 -4.5078 -4.5078 -4.4428 -4.4428 -4.3455 -4.3455 -1.2697 -1.2697 -1.0936 -1.0936 -1.0773 -1.0773 -0.9728 -0.9728 -0.7929 -0.7929 -0.5685 -0.5685 1.8701 1.8701 1.9113 1.9113 2.0484 2.0484 2.2229 2.2229 2.2923 2.2923 2.4570 2.4570 2.8285 2.8285 2.9583 2.9583 3.2431 3.2431 3.2854 3.2854 3.3657 3.3657 3.4500 3.4500 3.5429 3.5429 3.5832 3.5832 3.8973 3.8973 3.9526 3.9526 4.0612 4.0612 4.3366 4.3366 4.3828 4.3828 4.5631 4.5631 4.7329 4.7329 4.8546 4.8546 4.8884 4.8884 5.0978 5.0978 5.5085 5.5085 5.8505 5.8505 5.8566 5.8566 6.2273 6.2273 6.3520 6.3520 6.4088 6.4088 8.2273 8.2273 8.2764 8.2764 8.7287 8.7287 8.7491 8.7491 8.8270 8.8270 9.1497 9.1497 9.1947 9.1947 9.4402 9.4402 9.4460 9.4460 9.6823 9.6823 9.7520 9.7520 9.8297 9.8299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 17826 PWs) bands (ev): -20.8384 -20.8384 -20.8302 -20.8302 -20.6696 -20.6696 -20.6681 -20.6681 -8.4367 -8.4367 -8.4226 -8.4226 -7.9322 -7.9322 -7.9035 -7.9035 -7.4594 -7.4594 -7.4062 -7.4062 -7.2676 -7.2676 -7.2408 -7.2408 -5.6840 -5.6840 -5.6488 -5.6488 -5.6323 -5.6323 -5.5771 -5.5771 -5.4681 -5.4681 -5.4370 -5.4370 -5.3949 -5.3949 -5.3156 -5.3156 -5.1658 -5.1658 -5.0907 -5.0907 -4.5966 -4.5966 -4.5477 -4.5477 -4.3235 -4.3235 -4.3009 -4.3009 -1.2678 -1.2678 -1.2244 -1.2244 -0.9692 -0.9692 -0.9437 -0.9437 -0.9265 -0.9265 -0.9196 -0.9196 1.5980 1.5980 1.7323 1.7323 2.0990 2.0990 2.1278 2.1278 2.4008 2.4008 2.4999 2.4999 2.9393 2.9393 3.0086 3.0086 3.1415 3.1415 3.2009 3.2009 3.2872 3.2872 3.3449 3.3449 3.4207 3.4207 3.4713 3.4713 3.9693 3.9693 4.0945 4.0945 4.2828 4.2828 4.2953 4.2953 4.4544 4.4544 4.5046 4.5046 4.6772 4.6772 4.7166 4.7166 5.3699 5.3699 5.4244 5.4244 5.5646 5.5646 5.6027 5.6027 5.6405 5.6405 5.6839 5.6839 6.0064 6.0064 6.0540 6.0540 8.2536 8.2536 8.5139 8.5139 8.6496 8.6496 9.0193 9.0193 9.3084 9.3084 9.4463 9.4463 9.5789 9.5789 9.6958 9.6958 9.8472 9.8472 9.8784 9.8784 10.0086 10.0086 10.0475 10.0476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1945 ( 17858 PWs) bands (ev): -20.8384 -20.8384 -20.8302 -20.8302 -20.6697 -20.6697 -20.6681 -20.6681 -8.4376 -8.4376 -8.4200 -8.4200 -7.9507 -7.9507 -7.8905 -7.8905 -7.4470 -7.4470 -7.3978 -7.3978 -7.2762 -7.2762 -7.2493 -7.2493 -5.7194 -5.7194 -5.6476 -5.6476 -5.6039 -5.6039 -5.5814 -5.5814 -5.4660 -5.4660 -5.4293 -5.4293 -5.3787 -5.3787 -5.3230 -5.3230 -5.1658 -5.1658 -5.0880 -5.0880 -4.6222 -4.6222 -4.5662 -4.5662 -4.3227 -4.3227 -4.2666 -4.2666 -1.2343 -1.2343 -1.1985 -1.1985 -0.9995 -0.9995 -0.9704 -0.9704 -0.9394 -0.9394 -0.9180 -0.9180 1.6028 1.6028 1.7245 1.7245 2.0158 2.0158 2.1213 2.1213 2.4336 2.4336 2.5457 2.5457 2.8413 2.8413 3.1160 3.1160 3.1803 3.1803 3.2338 3.2338 3.3314 3.3314 3.3709 3.3709 3.4185 3.4185 3.4768 3.4768 3.8865 3.8865 4.1451 4.1451 4.2572 4.2572 4.3013 4.3013 4.4074 4.4074 4.4317 4.4317 4.6852 4.6852 4.7565 4.7565 5.3586 5.3586 5.3858 5.3858 5.4870 5.4870 5.6074 5.6074 5.7001 5.7001 5.7830 5.7830 5.9322 5.9322 6.0292 6.0292 8.4579 8.4579 8.5438 8.5438 8.7110 8.7110 8.9177 8.9177 9.2911 9.2911 9.4252 9.4252 9.6441 9.6441 9.7219 9.7219 9.8385 9.8385 9.8721 9.8721 9.9232 9.9232 9.9962 9.9963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2688-0.0248 ( 17848 PWs) bands (ev): -20.8374 -20.8374 -20.8310 -20.8310 -20.6696 -20.6696 -20.6680 -20.6680 -8.4568 -8.4568 -8.4329 -8.4329 -7.8907 -7.8907 -7.8350 -7.8350 -7.4765 -7.4765 -7.3997 -7.3997 -7.2857 -7.2857 -7.2395 -7.2395 -5.8244 -5.8244 -5.7573 -5.7573 -5.6563 -5.6563 -5.5793 -5.5793 -5.4900 -5.4900 -5.4215 -5.4215 -5.3809 -5.3809 -5.3069 -5.3069 -5.1333 -5.1333 -5.0631 -5.0631 -4.5493 -4.5493 -4.4919 -4.4919 -4.3897 -4.3897 -4.3148 -4.3148 -1.2080 -1.2080 -1.1303 -1.1303 -1.0461 -1.0461 -1.0048 -1.0048 -0.8301 -0.8301 -0.7652 -0.7652 1.7468 1.7468 1.8000 1.8000 2.1511 2.1511 2.1962 2.1962 2.3624 2.3624 2.4907 2.4907 2.9543 2.9543 3.1283 3.1283 3.1605 3.1605 3.2126 3.2126 3.2952 3.2952 3.3498 3.3498 3.4308 3.4308 3.4813 3.4813 4.0048 4.0048 4.0708 4.0708 4.2432 4.2432 4.3344 4.3344 4.4226 4.4226 4.5319 4.5319 4.6362 4.6362 4.7817 4.7817 4.9915 4.9915 5.0408 5.0408 5.5134 5.5134 5.5749 5.5749 5.7181 5.7181 5.7746 5.7746 5.9596 5.9596 6.1070 6.1070 8.3114 8.3114 8.3821 8.3821 8.7425 8.7425 8.8786 8.8786 9.0301 9.0301 9.3216 9.3216 9.4071 9.4071 9.5934 9.5934 9.6186 9.6186 9.7335 9.7335 9.8142 9.8142 9.9775 9.9775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2688 0.1698 ( 17886 PWs) bands (ev): -20.8374 -20.8374 -20.8310 -20.8310 -20.6696 -20.6696 -20.6680 -20.6680 -8.4554 -8.4554 -8.4300 -8.4300 -7.9048 -7.9048 -7.8386 -7.8386 -7.4587 -7.4587 -7.3874 -7.3874 -7.2965 -7.2965 -7.2464 -7.2464 -5.8132 -5.8132 -5.7484 -5.7484 -5.6519 -5.6519 -5.5601 -5.5601 -5.5028 -5.5028 -5.4442 -5.4442 -5.3855 -5.3855 -5.3283 -5.3283 -5.1179 -5.1179 -5.0572 -5.0572 -4.5726 -4.5726 -4.5099 -4.5099 -4.3787 -4.3787 -4.2875 -4.2875 -1.2326 -1.2326 -1.1231 -1.1231 -1.0385 -1.0385 -1.0028 -1.0028 -0.8339 -0.8339 -0.7411 -0.7411 1.8069 1.8069 1.8416 1.8416 2.0467 2.0467 2.1545 2.1545 2.3837 2.3837 2.4680 2.4680 2.8878 2.8878 3.1285 3.1285 3.2014 3.2014 3.2522 3.2522 3.2842 3.2842 3.3006 3.3006 3.3936 3.3936 3.5257 3.5257 4.0246 4.0246 4.0691 4.0691 4.2161 4.2161 4.3788 4.3788 4.4551 4.4551 4.5481 4.5481 4.6199 4.6199 4.8524 4.8524 4.9660 4.9660 5.0312 5.0312 5.4938 5.4938 5.5856 5.5856 5.7385 5.7385 5.8039 5.8039 5.8643 5.8643 6.1435 6.1435 8.4294 8.4294 8.4877 8.4877 8.7613 8.7613 8.8418 8.8418 9.1666 9.1666 9.1969 9.1969 9.3246 9.3246 9.5497 9.5497 9.5712 9.5712 9.6332 9.6332 9.8211 9.8212 9.8742 9.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2688-0.2193 ( 17865 PWs) bands (ev): -20.8374 -20.8374 -20.8310 -20.8310 -20.6696 -20.6696 -20.6680 -20.6680 -8.4574 -8.4574 -8.4313 -8.4313 -7.9139 -7.9139 -7.8148 -7.8148 -7.4591 -7.4591 -7.3977 -7.3977 -7.2908 -7.2908 -7.2522 -7.2522 -5.8324 -5.8324 -5.7541 -5.7541 -5.6401 -5.6401 -5.5748 -5.5748 -5.4864 -5.4864 -5.4346 -5.4346 -5.3821 -5.3821 -5.3363 -5.3363 -5.1237 -5.1237 -5.0507 -5.0507 -4.5514 -4.5514 -4.5176 -4.5176 -4.3512 -4.3512 -4.3183 -4.3183 -1.2294 -1.2294 -1.1236 -1.1236 -1.0214 -1.0214 -0.9916 -0.9916 -0.8746 -0.8746 -0.7511 -0.7511 1.7496 1.7496 1.8221 1.8221 2.0489 2.0489 2.2057 2.2057 2.3492 2.3492 2.5293 2.5293 2.9538 2.9538 3.0654 3.0654 3.2238 3.2238 3.2678 3.2678 3.3096 3.3096 3.3973 3.3973 3.4274 3.4274 3.4945 3.4945 3.9877 3.9877 4.0901 4.0901 4.1955 4.1955 4.3333 4.3333 4.4694 4.4694 4.5217 4.5217 4.5824 4.5824 4.8162 4.8162 4.9554 4.9554 4.9985 4.9985 5.4834 5.4834 5.6188 5.6188 5.7263 5.7263 5.7684 5.7684 5.9304 5.9304 6.1227 6.1227 8.3929 8.3929 8.5998 8.5998 8.6952 8.6952 8.7596 8.7596 8.9567 8.9567 9.3030 9.3030 9.4663 9.4663 9.4991 9.4991 9.5903 9.5903 9.6684 9.6684 9.7946 9.7946 9.8927 9.8927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5376 0.0496 ( 17874 PWs) bands (ev): -20.8361 -20.8361 -20.8320 -20.8320 -20.6695 -20.6695 -20.6679 -20.6679 -8.4735 -8.4735 -8.4475 -8.4475 -7.8180 -7.8180 -7.7722 -7.7722 -7.4864 -7.4864 -7.4349 -7.4349 -7.2885 -7.2885 -7.2394 -7.2394 -5.9487 -5.9487 -5.8709 -5.8709 -5.6659 -5.6659 -5.5964 -5.5964 -5.4757 -5.4757 -5.4168 -5.4168 -5.3767 -5.3767 -5.3241 -5.3241 -5.0991 -5.0991 -5.0248 -5.0248 -4.5258 -4.5258 -4.4694 -4.4694 -4.4128 -4.4128 -4.3136 -4.3136 -1.2407 -1.2407 -1.1526 -1.1526 -1.0845 -1.0845 -1.0701 -1.0701 -0.6315 -0.6315 -0.5240 -0.5240 1.7850 1.7850 2.0984 2.0984 2.1981 2.1981 2.2811 2.2811 2.3649 2.3649 2.6045 2.6045 2.9743 2.9743 2.9949 2.9949 3.0680 3.0680 3.2273 3.2273 3.3091 3.3091 3.4420 3.4420 3.5076 3.5076 3.5548 3.5548 3.8866 3.8866 3.9567 3.9567 4.0471 4.0471 4.1165 4.1165 4.3256 4.3256 4.4322 4.4322 4.5257 4.5257 4.7991 4.7991 4.9152 4.9152 5.0632 5.0632 5.6008 5.6008 5.6188 5.6188 5.8083 5.8083 5.8981 5.8981 6.0870 6.0870 6.1204 6.1204 8.1306 8.1306 8.2317 8.2317 8.4294 8.4294 8.5308 8.5308 8.8293 8.8293 8.9846 8.9846 9.3737 9.3737 9.5130 9.5130 9.5431 9.5431 9.6816 9.6816 10.0282 10.0282 10.0865 10.0866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5376 0.2441 ( 17862 PWs) bands (ev): -20.8361 -20.8361 -20.8320 -20.8320 -20.6695 -20.6695 -20.6679 -20.6679 -8.4721 -8.4721 -8.4448 -8.4448 -7.8538 -7.8538 -7.7573 -7.7573 -7.4629 -7.4629 -7.4170 -7.4170 -7.3038 -7.3038 -7.2497 -7.2497 -5.9223 -5.9223 -5.8686 -5.8686 -5.6515 -5.6515 -5.5825 -5.5825 -5.5208 -5.5208 -5.4419 -5.4419 -5.3840 -5.3840 -5.3447 -5.3447 -5.0801 -5.0801 -5.0152 -5.0152 -4.5144 -4.5144 -4.4643 -4.4643 -4.3989 -4.3989 -4.3280 -4.3280 -1.3116 -1.3116 -1.1656 -1.1656 -1.0465 -1.0465 -1.0290 -1.0290 -0.6245 -0.6245 -0.5107 -0.5107 1.8149 1.8149 2.0727 2.0727 2.2118 2.2118 2.2562 2.2562 2.3600 2.3600 2.5449 2.5449 2.9310 2.9310 3.0244 3.0244 3.1065 3.1065 3.2254 3.2254 3.3200 3.3200 3.4092 3.4092 3.4540 3.4540 3.5612 3.5612 3.8402 3.8402 3.9787 3.9787 4.0432 4.0432 4.1618 4.1618 4.3704 4.3704 4.4771 4.4771 4.5973 4.5973 4.7495 4.7495 4.9062 4.9062 5.0936 5.0936 5.5860 5.5860 5.6126 5.6126 5.7518 5.7518 5.9208 5.9208 6.0674 6.0674 6.1400 6.1400 8.1794 8.1794 8.3461 8.3461 8.5010 8.5010 8.6124 8.6124 8.9206 8.9206 8.9928 8.9928 9.2088 9.2088 9.4432 9.4432 9.5598 9.5598 9.5850 9.5850 9.8102 9.8102 9.9148 9.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2091 ev ! total energy = -518.23518911 Ry Harris-Foulkes estimate = -518.23518911 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.05409927 Ry hartree contribution = 60.56927025 Ry xc contribution = -164.39640374 Ry ewald contribution = -401.35395635 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba2P7Cl.save init_run : 5.44s CPU 5.60s WALL ( 1 calls) electrons : 210.35s CPU 211.90s WALL ( 1 calls) Called by init_run: wfcinit : 4.38s CPU 4.42s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 181.41s CPU 182.67s WALL ( 13 calls) sum_band : 24.98s CPU 25.21s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 3.95s CPU 4.00s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.54s WALL ( 378 calls) cegterg : 172.08s CPU 173.25s WALL ( 182 calls) Called by sum_band: sum_band:bec : 4.47s CPU 4.51s WALL ( 182 calls) addusdens : 1.81s CPU 1.82s WALL ( 13 calls) Called by *egterg: h_psi : 104.82s CPU 105.92s WALL ( 902 calls) s_psi : 18.31s CPU 18.28s WALL ( 902 calls) g_psi : 0.13s CPU 0.15s WALL ( 706 calls) cdiaghg : 33.21s CPU 33.31s WALL ( 874 calls) cegterg:over : 7.52s CPU 7.52s WALL ( 706 calls) cegterg:upda : 5.85s CPU 5.79s WALL ( 706 calls) cegterg:last : 2.01s CPU 2.01s WALL ( 182 calls) cdiaghg:chol : 1.61s CPU 1.64s WALL ( 874 calls) cdiaghg:inve : 1.24s CPU 1.28s WALL ( 874 calls) cdiaghg:para : 2.61s CPU 2.58s WALL ( 1748 calls) Called by h_psi: h_psi:vloc : 74.81s CPU 75.83s WALL ( 902 calls) h_psi:vnl : 29.77s CPU 29.83s WALL ( 902 calls) add_vuspsi : 15.95s CPU 15.97s WALL ( 902 calls) General routines calbec : 18.63s CPU 18.67s WALL ( 1084 calls) fft : 0.25s CPU 0.27s WALL ( 397 calls) ffts : 0.07s CPU 0.06s WALL ( 104 calls) fftw : 84.13s CPU 85.48s WALL ( 359416 calls) interpolate : 0.12s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 45.84s CPU 46.64s WALL ( 359917 calls) PWSCF : 3m44.74s CPU 3m50.19s WALL This run was terminated on: 21:28:48 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=