Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22: 1: 3 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 41 31 8 2647 1731 248 Max 42 32 9 2652 1751 259 Sum 2959 2239 615 190779 125319 18191 bravais-lattice index = 14 lattice parameter (alat) = 11.1747 a.u. unit-cell volume = 3534.6923 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 11.174706 celldm(2)= 1.369314 celldm(3)= 1.849866 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 1.369314 0.000000 ) a(3) = ( 0.000000 0.000000 1.849866 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.730293 -0.000000 ) b(3) = ( 0.000000 0.000000 0.540580 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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) In 13.00 114.81800 In( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6846569 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9249332 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6846569 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9249332 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6846569 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9249332 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6846569 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9249332 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1801932), wk = 0.0555556 k( 3) = ( 0.0000000 0.2434309 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2434309 0.1801932), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1801932), wk = 0.1111111 k( 7) = ( 0.2500000 0.2434309 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2434309 0.1801932), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1801932), wk = 0.0555556 k( 11) = ( -0.5000000 0.2434309 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2434309 0.1801932), 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 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 190779 G-vectors FFT dimensions: ( 54, 72, 100) Smooth grid: 125319 G-vectors FFT dimensions: ( 45, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 452, 158) NL pseudopotentials 1.43 Mb ( 226, 416) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2651) G-vector shells 0.01 Mb ( 1346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.36 Mb ( 452, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.01 Mb ( 416, 2, 158) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.85196, renormalised to 132.00000 Starting wfc are 152 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 6.5 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 8.8 total cpu time spent up to now is 37.4 secs total energy = -1063.27868054 Ry Harris-Foulkes estimate = -1063.30662928 Ry estimated scf accuracy < 0.09258399 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs total energy = -1063.29207264 Ry Harris-Foulkes estimate = -1063.29696634 Ry estimated scf accuracy < 0.01152713 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 3.5 total cpu time spent up to now is 59.1 secs total energy = -1063.29485104 Ry Harris-Foulkes estimate = -1063.29641652 Ry estimated scf accuracy < 0.00327296 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 3.8 total cpu time spent up to now is 71.7 secs total energy = -1063.29574523 Ry Harris-Foulkes estimate = -1063.29612038 Ry estimated scf accuracy < 0.00108989 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 2.7 total cpu time spent up to now is 81.3 secs total energy = -1063.29593710 Ry Harris-Foulkes estimate = -1063.29596287 Ry estimated scf accuracy < 0.00006709 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 3.7 total cpu time spent up to now is 93.4 secs total energy = -1063.29595853 Ry Harris-Foulkes estimate = -1063.29596505 Ry estimated scf accuracy < 0.00001883 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.1 total cpu time spent up to now is 103.1 secs total energy = -1063.29596205 Ry Harris-Foulkes estimate = -1063.29596211 Ry estimated scf accuracy < 0.00000081 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-10, avg # of iterations = 3.7 total cpu time spent up to now is 115.4 secs total energy = -1063.29596225 Ry Harris-Foulkes estimate = -1063.29596230 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.0 total cpu time spent up to now is 126.4 secs total energy = -1063.29596228 Ry Harris-Foulkes estimate = -1063.29596229 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 136.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15655 PWs) bands (ev): -20.7582 -20.7582 -20.7398 -20.7398 -20.7133 -20.7133 -20.7091 -20.7091 -20.6126 -20.6126 -20.5993 -20.5993 -20.5966 -20.5966 -20.5957 -20.5957 -7.4650 -7.4650 -7.4585 -7.4585 -7.4438 -7.4438 -7.4114 -7.4114 -7.3340 -7.3340 -7.3046 -7.3046 -7.2716 -7.2716 -7.1445 -7.1445 -6.7460 -6.7460 -6.7418 -6.7418 -6.7394 -6.7394 -6.7282 -6.7282 -6.7244 -6.7244 -6.7181 -6.7181 -6.7131 -6.7131 -6.7119 -6.7119 -5.9031 -5.9031 -5.9030 -5.9030 -5.8961 -5.8961 -5.8903 -5.8903 -5.8789 -5.8789 -5.8748 -5.8748 -5.8739 -5.8739 -5.8698 -5.8698 -5.8605 -5.8605 -5.8571 -5.8571 -5.8547 -5.8547 -5.8542 -5.8542 -5.5935 -5.5935 -5.5267 -5.5267 -5.4894 -5.4894 -5.4698 -5.4698 -5.4041 -5.4041 -5.3953 -5.3953 -5.3257 -5.3257 -5.3044 -5.3044 -5.2644 -5.2644 -5.2326 -5.2326 -5.2261 -5.2261 -5.1822 -5.1822 -5.1440 -5.1440 -5.0725 -5.0725 -5.0570 -5.0570 -5.0381 -5.0381 2.3262 2.3262 3.0289 3.0289 3.1181 3.1181 3.1847 3.1847 6.1374 6.1374 6.4775 6.4775 6.7842 6.7842 6.8882 6.8882 6.9148 6.9148 7.1906 7.1906 7.3106 7.3106 7.3616 7.3616 7.4600 7.4600 7.6117 7.6117 7.7035 7.7035 7.9874 7.9874 8.3389 8.3389 8.3719 8.3719 8.4824 8.4824 8.6087 8.6087 8.6769 8.6769 8.8252 8.8252 8.9927 8.9927 9.0728 9.0728 9.4887 9.4888 9.5023 9.5023 9.5165 9.5165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.2704 0.2704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1802 ( 15710 PWs) bands (ev): -20.7542 -20.7542 -20.7452 -20.7452 -20.7118 -20.7118 -20.7098 -20.7098 -20.6089 -20.6089 -20.6021 -20.6021 -20.5966 -20.5966 -20.5962 -20.5962 -7.4573 -7.4573 -7.4505 -7.4505 -7.4481 -7.4481 -7.4247 -7.4247 -7.3349 -7.3349 -7.3285 -7.3285 -7.2224 -7.2224 -7.1669 -7.1669 -6.7431 -6.7431 -6.7399 -6.7399 -6.7377 -6.7377 -6.7308 -6.7308 -6.7227 -6.7227 -6.7203 -6.7203 -6.7145 -6.7145 -6.7139 -6.7139 -5.9043 -5.9043 -5.9000 -5.9000 -5.8959 -5.8959 -5.8897 -5.8897 -5.8832 -5.8832 -5.8784 -5.8784 -5.8700 -5.8700 -5.8653 -5.8653 -5.8607 -5.8607 -5.8578 -5.8578 -5.8556 -5.8556 -5.8526 -5.8526 -5.5792 -5.5792 -5.5435 -5.5435 -5.4937 -5.4937 -5.4809 -5.4809 -5.4015 -5.4015 -5.3711 -5.3711 -5.3566 -5.3566 -5.3321 -5.3321 -5.2516 -5.2516 -5.2061 -5.2061 -5.1955 -5.1955 -5.1655 -5.1655 -5.1499 -5.1499 -5.0912 -5.0912 -5.0617 -5.0617 -5.0498 -5.0498 2.4731 2.4731 2.8037 2.8037 3.1714 3.1714 3.1866 3.1866 6.3632 6.3632 6.6016 6.6016 6.7343 6.7343 6.8390 6.8390 6.8898 6.8898 6.9638 6.9638 7.0658 7.0658 7.1533 7.1533 7.5495 7.5495 7.7696 7.7696 7.9518 7.9518 7.9560 7.9560 8.2540 8.2540 8.2713 8.2713 8.4363 8.4363 8.5312 8.5312 8.8277 8.8277 8.8843 8.8843 9.0398 9.0398 9.1784 9.1784 9.2564 9.2564 9.3105 9.3105 9.4426 9.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434-0.0000 ( 15635 PWs) bands (ev): -20.7474 -20.7474 -20.7324 -20.7324 -20.7249 -20.7249 -20.7171 -20.7171 -20.6140 -20.6140 -20.6072 -20.6072 -20.5924 -20.5924 -20.5894 -20.5894 -7.4694 -7.4694 -7.4622 -7.4622 -7.4362 -7.4362 -7.4102 -7.4102 -7.3074 -7.3074 -7.2903 -7.2903 -7.2737 -7.2737 -7.1848 -7.1848 -6.7464 -6.7464 -6.7444 -6.7444 -6.7369 -6.7369 -6.7312 -6.7312 -6.7239 -6.7239 -6.7211 -6.7211 -6.7133 -6.7133 -6.7122 -6.7122 -5.9097 -5.9097 -5.9051 -5.9051 -5.8996 -5.8996 -5.8929 -5.8929 -5.8889 -5.8889 -5.8838 -5.8838 -5.8658 -5.8658 -5.8613 -5.8613 -5.8563 -5.8563 -5.8557 -5.8557 -5.8504 -5.8504 -5.8469 -5.8469 -5.5499 -5.5499 -5.4990 -5.4990 -5.4672 -5.4672 -5.4450 -5.4450 -5.4340 -5.4340 -5.3967 -5.3967 -5.3817 -5.3817 -5.3390 -5.3390 -5.2629 -5.2629 -5.2437 -5.2437 -5.1993 -5.1993 -5.1619 -5.1619 -5.1189 -5.1189 -5.1019 -5.1019 -5.0802 -5.0802 -5.0471 -5.0471 2.5707 2.5707 3.0139 3.0139 3.1136 3.1136 3.1653 3.1653 6.0900 6.0900 6.2516 6.2516 6.4642 6.4642 6.8625 6.8625 6.9617 6.9617 7.0109 7.0109 7.1209 7.1209 7.1687 7.1687 7.4922 7.4922 7.5594 7.5594 7.7088 7.7088 8.0140 8.0140 8.1703 8.1703 8.5085 8.5085 8.5949 8.5949 8.6703 8.6703 8.8439 8.8439 8.9179 8.9179 8.9427 8.9427 8.9908 8.9908 9.1055 9.1055 9.1758 9.1758 9.6378 9.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2002 0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434 0.1802 ( 15681 PWs) bands (ev): -20.7442 -20.7442 -20.7370 -20.7370 -20.7223 -20.7223 -20.7187 -20.7187 -20.6117 -20.6117 -20.6082 -20.6082 -20.5921 -20.5921 -20.5905 -20.5905 -7.4622 -7.4622 -7.4578 -7.4578 -7.4411 -7.4411 -7.4256 -7.4256 -7.3060 -7.3060 -7.2863 -7.2863 -7.2507 -7.2507 -7.2042 -7.2042 -6.7442 -6.7442 -6.7430 -6.7430 -6.7352 -6.7352 -6.7320 -6.7320 -6.7224 -6.7224 -6.7210 -6.7210 -6.7161 -6.7161 -6.7156 -6.7156 -5.9108 -5.9108 -5.9076 -5.9076 -5.8988 -5.8988 -5.8952 -5.8952 -5.8827 -5.8827 -5.8762 -5.8762 -5.8689 -5.8689 -5.8649 -5.8649 -5.8554 -5.8554 -5.8534 -5.8534 -5.8506 -5.8506 -5.8480 -5.8480 -5.5457 -5.5457 -5.5223 -5.5223 -5.4701 -5.4701 -5.4564 -5.4564 -5.4117 -5.4117 -5.3910 -5.3910 -5.3683 -5.3683 -5.3422 -5.3422 -5.2680 -5.2680 -5.2304 -5.2304 -5.2150 -5.2150 -5.1644 -5.1644 -5.1371 -5.1371 -5.1096 -5.1096 -5.0584 -5.0584 -5.0421 -5.0421 2.6909 2.6909 2.9510 2.9510 3.0656 3.0656 3.1488 3.1488 6.1655 6.1655 6.2168 6.2168 6.3804 6.3804 6.6217 6.6217 6.9627 6.9627 7.1046 7.1046 7.1337 7.1337 7.2892 7.2892 7.4972 7.4972 7.5688 7.5688 7.7675 7.7675 7.8421 7.8421 8.3662 8.3662 8.5216 8.5216 8.5557 8.5557 8.7220 8.7220 8.7944 8.7944 8.9430 8.9430 8.9684 8.9684 9.0851 9.0851 9.1278 9.1278 9.4125 9.4125 9.5717 9.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 15685 PWs) bands (ev): -20.7511 -20.7511 -20.7377 -20.7377 -20.7122 -20.7122 -20.7092 -20.7092 -20.6109 -20.6109 -20.6015 -20.6015 -20.6012 -20.6012 -20.6001 -20.6001 -7.4581 -7.4581 -7.4505 -7.4505 -7.4424 -7.4424 -7.3842 -7.3842 -7.3350 -7.3350 -7.3225 -7.3225 -7.2905 -7.2905 -7.1882 -7.1882 -6.7446 -6.7446 -6.7387 -6.7387 -6.7324 -6.7324 -6.7250 -6.7250 -6.7218 -6.7218 -6.7182 -6.7182 -6.7126 -6.7126 -6.7102 -6.7102 -5.8996 -5.8996 -5.8956 -5.8956 -5.8941 -5.8941 -5.8870 -5.8870 -5.8795 -5.8795 -5.8746 -5.8746 -5.8727 -5.8727 -5.8677 -5.8677 -5.8612 -5.8612 -5.8569 -5.8569 -5.8524 -5.8524 -5.8498 -5.8498 -5.5893 -5.5893 -5.5438 -5.5438 -5.5093 -5.5093 -5.4928 -5.4928 -5.4341 -5.4341 -5.3887 -5.3887 -5.3500 -5.3500 -5.3349 -5.3349 -5.2681 -5.2681 -5.1991 -5.1991 -5.1698 -5.1698 -5.1459 -5.1459 -5.1288 -5.1288 -5.1115 -5.1115 -5.0859 -5.0859 -5.0448 -5.0448 2.5970 2.5970 3.0933 3.0933 3.1133 3.1133 3.1347 3.1347 6.4326 6.4326 6.5367 6.5367 6.6614 6.6614 6.9532 6.9532 7.0018 7.0018 7.0332 7.0332 7.1366 7.1366 7.3064 7.3064 7.6289 7.6289 7.6471 7.6471 7.9475 7.9475 8.1366 8.1366 8.1438 8.1438 8.4559 8.4559 8.5004 8.5004 8.5281 8.5281 8.6590 8.6590 8.9635 8.9635 9.0536 9.0536 9.1486 9.1486 9.1997 9.1997 9.4209 9.4209 9.5987 9.5987 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 0.9889 0.9889 0.9591 0.9591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1802 ( 15681 PWs) bands (ev): -20.7481 -20.7481 -20.7414 -20.7414 -20.7112 -20.7112 -20.7098 -20.7098 -20.6082 -20.6082 -20.6032 -20.6032 -20.6011 -20.6011 -20.6009 -20.6009 -7.4566 -7.4566 -7.4523 -7.4523 -7.4306 -7.4306 -7.4021 -7.4021 -7.3363 -7.3363 -7.3328 -7.3328 -7.2531 -7.2531 -7.2071 -7.2071 -6.7414 -6.7414 -6.7380 -6.7380 -6.7330 -6.7330 -6.7277 -6.7277 -6.7203 -6.7203 -6.7176 -6.7176 -6.7145 -6.7145 -6.7113 -6.7113 -5.9018 -5.9018 -5.8948 -5.8948 -5.8911 -5.8911 -5.8849 -5.8849 -5.8801 -5.8801 -5.8782 -5.8782 -5.8736 -5.8736 -5.8656 -5.8656 -5.8605 -5.8605 -5.8579 -5.8579 -5.8531 -5.8531 -5.8483 -5.8483 -5.5907 -5.5907 -5.5507 -5.5507 -5.5110 -5.5110 -5.4964 -5.4964 -5.4160 -5.4160 -5.3839 -5.3839 -5.3536 -5.3536 -5.3406 -5.3406 -5.2499 -5.2499 -5.1984 -5.1984 -5.1766 -5.1766 -5.1659 -5.1659 -5.1420 -5.1420 -5.1184 -5.1184 -5.0676 -5.0676 -5.0370 -5.0370 2.7073 2.7073 2.9391 2.9391 3.1445 3.1445 3.1531 3.1531 6.2925 6.2925 6.4701 6.4701 6.8514 6.8514 6.9568 6.9568 6.9918 6.9918 7.1282 7.1282 7.1443 7.1443 7.2471 7.2471 7.5822 7.5822 7.7046 7.7046 7.7856 7.7856 7.9073 7.9073 8.3305 8.3305 8.4426 8.4426 8.5423 8.5423 8.5770 8.5770 8.7006 8.7006 8.9389 8.9389 9.0242 9.0242 9.0790 9.0790 9.3394 9.3394 9.3616 9.3616 9.6954 9.6954 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 0.9996 0.9996 0.2554 0.2554 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434-0.0000 ( 15681 PWs) bands (ev): -20.7417 -20.7417 -20.7306 -20.7306 -20.7222 -20.7222 -20.7164 -20.7164 -20.6124 -20.6124 -20.6084 -20.6084 -20.5969 -20.5969 -20.5954 -20.5954 -7.4528 -7.4528 -7.4466 -7.4466 -7.4357 -7.4357 -7.3963 -7.3963 -7.3210 -7.3210 -7.3055 -7.3055 -7.2922 -7.2922 -7.2224 -7.2224 -6.7449 -6.7449 -6.7379 -6.7379 -6.7345 -6.7345 -6.7285 -6.7285 -6.7232 -6.7232 -6.7177 -6.7177 -6.7137 -6.7137 -6.7098 -6.7098 -5.9054 -5.9054 -5.9016 -5.9016 -5.8921 -5.8921 -5.8884 -5.8884 -5.8834 -5.8834 -5.8790 -5.8790 -5.8667 -5.8667 -5.8645 -5.8645 -5.8600 -5.8600 -5.8574 -5.8574 -5.8479 -5.8479 -5.8447 -5.8447 -5.5561 -5.5561 -5.5055 -5.5055 -5.4942 -5.4942 -5.4668 -5.4668 -5.4406 -5.4406 -5.4175 -5.4175 -5.3670 -5.3670 -5.3489 -5.3489 -5.2858 -5.2858 -5.2432 -5.2432 -5.1791 -5.1791 -5.1351 -5.1351 -5.1269 -5.1269 -5.1087 -5.1087 -5.0839 -5.0839 -5.0362 -5.0362 2.7803 2.7803 3.0620 3.0620 3.1518 3.1518 3.1726 3.1726 6.2949 6.2949 6.3217 6.3217 6.4744 6.4744 6.6704 6.6704 6.9999 6.9999 7.1581 7.1581 7.2127 7.2127 7.2593 7.2593 7.3460 7.3460 7.4247 7.4247 7.7255 7.7255 7.7852 7.7852 8.4519 8.4519 8.5857 8.5857 8.7338 8.7338 8.7896 8.7896 8.8927 8.8927 8.9366 8.9366 8.9411 8.9411 9.0534 9.0534 9.1056 9.1056 9.4355 9.4356 9.5506 9.5506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0684 0.0684 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434 0.1802 ( 15678 PWs) bands (ev): -20.7393 -20.7393 -20.7339 -20.7339 -20.7204 -20.7204 -20.7176 -20.7176 -20.6109 -20.6109 -20.6089 -20.6089 -20.5969 -20.5969 -20.5961 -20.5961 -7.4493 -7.4493 -7.4436 -7.4436 -7.4334 -7.4334 -7.4120 -7.4120 -7.3172 -7.3172 -7.3034 -7.3034 -7.2750 -7.2750 -7.2382 -7.2382 -6.7420 -6.7420 -6.7384 -6.7384 -6.7339 -6.7339 -6.7300 -6.7300 -6.7202 -6.7202 -6.7179 -6.7179 -6.7158 -6.7158 -6.7123 -6.7123 -5.9057 -5.9057 -5.9028 -5.9028 -5.8934 -5.8934 -5.8902 -5.8902 -5.8779 -5.8779 -5.8749 -5.8749 -5.8682 -5.8682 -5.8642 -5.8642 -5.8609 -5.8609 -5.8563 -5.8563 -5.8489 -5.8489 -5.8456 -5.8456 -5.5624 -5.5624 -5.5212 -5.5212 -5.4923 -5.4923 -5.4623 -5.4623 -5.4211 -5.4211 -5.4055 -5.4055 -5.3717 -5.3717 -5.3518 -5.3518 -5.2908 -5.2908 -5.2536 -5.2536 -5.1888 -5.1888 -5.1493 -5.1493 -5.1174 -5.1174 -5.1035 -5.1035 -5.0659 -5.0659 -5.0407 -5.0407 2.8686 2.8686 3.0478 3.0478 3.0994 3.0994 3.1619 3.1619 6.2575 6.2575 6.3180 6.3180 6.4058 6.4058 6.5307 6.5307 7.0496 7.0496 7.1246 7.1246 7.2216 7.2216 7.2860 7.2860 7.5051 7.5051 7.5692 7.5692 7.6746 7.6746 7.7887 7.7887 8.4719 8.4719 8.5100 8.5100 8.5732 8.5732 8.7351 8.7351 8.8668 8.8668 8.9882 8.9882 9.0432 9.0432 9.1386 9.1386 9.2131 9.2131 9.2859 9.2859 9.5641 9.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7557 0.7557 0.0007 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 k =-0.5000 0.0000 0.0000 ( 15638 PWs) bands (ev): -20.7395 -20.7395 -20.7395 -20.7395 -20.7101 -20.7101 -20.7101 -20.7101 -20.6064 -20.6064 -20.6064 -20.6064 -20.6055 -20.6055 -20.6055 -20.6055 -7.4565 -7.4565 -7.4565 -7.4565 -7.3921 -7.3921 -7.3921 -7.3921 -7.3231 -7.3231 -7.3231 -7.3231 -7.2825 -7.2825 -7.2825 -7.2825 -6.7391 -6.7391 -6.7391 -6.7391 -6.7286 -6.7286 -6.7286 -6.7286 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.1802 ( 15664 PWs) bands (ev): -20.7395 -20.7395 -20.7395 -20.7395 -20.7102 -20.7102 -20.7102 -20.7102 -20.6070 -20.6070 -20.6070 -20.6070 -20.6049 -20.6049 -20.6049 -20.6049 -7.4568 -7.4568 -7.4566 -7.4566 -7.3933 -7.3933 -7.3930 -7.3930 -7.3149 -7.3149 -7.3094 -7.3094 -7.2948 -7.2948 -7.2891 -7.2891 -6.7392 -6.7392 -6.7362 -6.7362 -6.7309 -6.7309 -6.7284 -6.7284 -6.7141 -6.7141 -6.7140 -6.7140 -6.7114 -6.7114 -6.7108 -6.7108 -5.8961 -5.8961 -5.8948 -5.8948 -5.8858 -5.8858 -5.8852 -5.8852 -5.8806 -5.8806 -5.8789 -5.8789 -5.8697 -5.8697 -5.8691 -5.8691 -5.8542 -5.8542 -5.8530 -5.8530 -5.8501 -5.8501 -5.8499 -5.8499 -5.5978 -5.5978 -5.5937 -5.5937 -5.5119 -5.5119 -5.4978 -5.4978 -5.3944 -5.3944 -5.3689 -5.3689 -5.3531 -5.3531 -5.3458 -5.3458 -5.2631 -5.2631 -5.2551 -5.2551 -5.1943 -5.1943 -5.1936 -5.1936 -5.1183 -5.1183 -5.1000 -5.1000 -5.0473 -5.0473 -5.0310 -5.0310 3.0602 3.0602 3.0654 3.0654 3.0857 3.0857 3.0916 3.0916 6.0736 6.0736 6.0749 6.0749 6.9769 6.9769 7.0255 7.0255 7.3255 7.3255 7.3824 7.3824 7.4280 7.4280 7.4635 7.4635 7.8269 7.8269 7.8325 7.8325 7.8649 7.8649 7.8926 7.8926 8.1494 8.1494 8.1741 8.1741 8.6371 8.6371 8.6774 8.6774 8.9986 8.9986 9.0126 9.0126 9.1210 9.1210 9.1770 9.1770 9.2937 9.2937 9.3197 9.3197 9.5477 9.5546 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2434 0.0000 ( 15674 PWs) bands (ev): -20.7322 -20.7322 -20.7322 -20.7322 -20.7176 -20.7176 -20.7176 -20.7176 -20.6061 -20.6061 -20.6061 -20.6061 -20.6057 -20.6057 -20.6057 -20.6057 -7.4361 -7.4361 -7.4361 -7.4361 -7.4033 -7.4033 -7.4033 -7.4033 -7.3186 -7.3186 -7.3186 -7.3186 -7.2972 -7.2972 -7.2972 -7.2972 -6.7390 -6.7390 -6.7390 -6.7390 -6.7308 -6.7308 -6.7308 -6.7308 -6.7151 -6.7151 -6.7151 -6.7151 -6.7110 -6.7110 -6.7110 -6.7110 -5.8976 -5.8976 -5.8976 -5.8976 -5.8901 -5.8901 -5.8901 -5.8901 -5.8740 -5.8740 -5.8740 -5.8740 -5.8703 -5.8703 -5.8703 -5.8703 -5.8530 -5.8530 -5.8530 -5.8530 -5.8493 -5.8493 -5.8493 -5.8493 -5.5342 -5.5342 -5.5342 -5.5342 -5.4958 -5.4958 -5.4958 -5.4958 -5.4483 -5.4483 -5.4483 -5.4483 -5.3658 -5.3658 -5.3658 -5.3658 -5.2450 -5.2450 -5.2450 -5.2450 -5.1931 -5.1931 -5.1931 -5.1931 -5.1018 -5.1018 -5.1018 -5.1018 -5.0457 -5.0457 -5.0457 -5.0457 3.1079 3.1079 3.1079 3.1079 3.1383 3.1383 3.1383 3.1383 6.2833 6.2833 6.2833 6.2833 6.4735 6.4735 6.4735 6.4735 7.3300 7.3300 7.3300 7.3300 7.4241 7.4241 7.4241 7.4241 7.4750 7.4750 7.4750 7.4750 7.6651 7.6651 7.6651 7.6651 8.7215 8.7215 8.7215 8.7215 8.7559 8.7559 8.7559 8.7559 8.8796 8.8796 8.8796 8.8796 9.0773 9.0773 9.0773 9.0773 9.3165 9.3165 9.3165 9.3166 9.4149 9.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8614 0.8614 0.8614 0.8614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434 0.1802 ( 15660 PWs) bands (ev): -20.7322 -20.7322 -20.7322 -20.7322 -20.7176 -20.7176 -20.7176 -20.7176 -20.6064 -20.6064 -20.6064 -20.6064 -20.6054 -20.6054 -20.6054 -20.6054 -7.4353 -7.4353 -7.4351 -7.4351 -7.4032 -7.4032 -7.4019 -7.4019 -7.3150 -7.3150 -7.3133 -7.3133 -7.3045 -7.3045 -7.3016 -7.3016 -6.7386 -6.7386 -6.7362 -6.7362 -6.7326 -6.7326 -6.7314 -6.7314 -6.7148 -6.7148 -6.7146 -6.7146 -6.7123 -6.7123 -6.7114 -6.7114 -5.8965 -5.8965 -5.8954 -5.8954 -5.8913 -5.8913 -5.8912 -5.8912 -5.8750 -5.8750 -5.8739 -5.8739 -5.8705 -5.8705 -5.8700 -5.8700 -5.8529 -5.8529 -5.8519 -5.8519 -5.8501 -5.8501 -5.8497 -5.8497 -5.5536 -5.5536 -5.5509 -5.5509 -5.4797 -5.4797 -5.4774 -5.4774 -5.4330 -5.4330 -5.4268 -5.4268 -5.3812 -5.3812 -5.3755 -5.3755 -5.2726 -5.2726 -5.2455 -5.2455 -5.2016 -5.2016 -5.1827 -5.1827 -5.0980 -5.0980 -5.0969 -5.0969 -5.0430 -5.0430 -5.0418 -5.0418 3.1213 3.1213 3.1228 3.1228 3.1371 3.1371 3.1395 3.1395 6.1476 6.1476 6.1501 6.1501 6.4927 6.4927 6.5059 6.5059 7.2996 7.2996 7.3261 7.3261 7.4765 7.4765 7.5389 7.5389 7.6033 7.6033 7.6348 7.6348 7.7119 7.7119 7.7572 7.7572 8.3814 8.3814 8.3924 8.3924 8.6426 8.6426 8.6452 8.6452 8.9517 8.9517 8.9573 8.9573 9.1286 9.1286 9.1507 9.1507 9.2939 9.2939 9.2986 9.2986 9.4442 9.4443 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 0.9983 0.9983 0.9830 0.9830 0.1670 0.1670 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6900 ev ! total energy = -1063.29596228 Ry Harris-Foulkes estimate = -1063.29596228 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.08296812 Ry hartree contribution = 217.32113987 Ry xc contribution = -346.78194466 Ry ewald contribution = -630.75140963 Ry smearing contrib. (-TS) = -0.00077975 Ry convergence has been achieved in 10 iterations Writing output data file Ba2In.save init_run : 3.40s CPU 3.54s WALL ( 1 calls) electrons : 128.80s CPU 130.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 111.72s CPU 112.63s WALL ( 11 calls) sum_band : 15.02s CPU 15.19s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 2.00s CPU 2.06s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 276 calls) cegterg : 107.92s CPU 108.74s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.03s WALL ( 132 calls) addusdens : 0.85s CPU 0.86s WALL ( 11 calls) Called by *egterg: h_psi : 64.14s CPU 64.91s WALL ( 651 calls) s_psi : 8.88s CPU 8.84s WALL ( 651 calls) g_psi : 0.08s CPU 0.10s WALL ( 507 calls) cdiaghg : 24.66s CPU 24.73s WALL ( 627 calls) cegterg:over : 4.76s CPU 4.77s WALL ( 507 calls) cegterg:upda : 3.73s CPU 3.65s WALL ( 507 calls) cegterg:last : 1.35s CPU 1.38s WALL ( 132 calls) cdiaghg:chol : 1.20s CPU 1.23s WALL ( 627 calls) cdiaghg:inve : 0.99s CPU 0.96s WALL ( 627 calls) cdiaghg:para : 1.94s CPU 1.93s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 51.18s CPU 51.93s WALL ( 651 calls) h_psi:vnl : 12.82s CPU 12.83s WALL ( 651 calls) add_vuspsi : 6.90s CPU 6.89s WALL ( 651 calls) General routines calbec : 8.09s CPU 8.13s WALL ( 783 calls) fft : 0.16s CPU 0.20s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 58.24s CPU 59.08s WALL ( 264752 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 32.96s CPU 33.81s WALL ( 265175 calls) PWSCF : 2m19.30s CPU 2m24.19s WALL This run was terminated on: 22: 3:28 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=