Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:17 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 88 88 23 7967 7967 1095 Max 89 89 24 7978 7978 1104 Sum 6397 6397 1705 574089 574089 79099 bravais-lattice index = 14 lattice parameter (alat) = 12.2643 a.u. unit-cell volume = 5939.5578 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 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)= 12.264322 celldm(2)= 1.673035 celldm(3)= 1.961325 celldm(4)= 0.192864 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 1.673035 0.000000 ) a(3) = ( 0.000000 0.378270 1.924502 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597716 -0.117484 ) b(3) = ( 0.000000 0.000000 0.519615 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 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= 15 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 0.1732050), wk = 0.0555556 k( 3) = ( 0.0000000 0.1992387 -0.0391613), wk = 0.0555556 k( 4) = ( 0.0000000 0.1992387 0.1340437), wk = 0.0555556 k( 5) = ( 0.0000000 0.1992387 -0.2123663), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1732050), wk = 0.1111111 k( 8) = ( 0.2500000 0.1992387 -0.0391613), wk = 0.1111111 k( 9) = ( 0.2500000 0.1992387 0.1340437), wk = 0.1111111 k( 10) = ( 0.2500000 0.1992387 -0.2123663), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1732050), wk = 0.0555556 k( 13) = ( -0.5000000 0.1992387 -0.0391613), wk = 0.0555556 k( 14) = ( -0.5000000 0.1992387 0.1340437), wk = 0.0555556 k( 15) = ( -0.5000000 0.1992387 -0.2123663), wk = 0.0555556 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 574089 G-vectors FFT dimensions: ( 72, 120, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.99 Mb ( 2002, 196) NL pseudopotentials 15.52 Mb ( 1001, 1016) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7968) G-vector shells 0.06 Mb ( 7870) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.95 Mb ( 2002, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 6.08 Mb ( 1016, 2, 196) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 163.53280, renormalised to 164.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 22.4 secs per-process dynamical memory: 212.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 101.2 secs total energy = -934.53403308 Ry Harris-Foulkes estimate = -936.07362748 Ry estimated scf accuracy < 2.05728935 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 5.8 total cpu time spent up to now is 183.7 secs total energy = -934.30302899 Ry Harris-Foulkes estimate = -935.80574060 Ry estimated scf accuracy < 3.24910845 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 5.4 total cpu time spent up to now is 255.0 secs total energy = -935.03850222 Ry Harris-Foulkes estimate = -935.66745506 Ry estimated scf accuracy < 2.18428968 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 3.3 total cpu time spent up to now is 313.4 secs total energy = -935.30758539 Ry Harris-Foulkes estimate = -935.35878442 Ry estimated scf accuracy < 0.14760425 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-05, avg # of iterations = 7.5 total cpu time spent up to now is 388.0 secs total energy = -935.32415260 Ry Harris-Foulkes estimate = -935.33588929 Ry estimated scf accuracy < 0.04141043 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 6.0 total cpu time spent up to now is 454.7 secs total energy = -935.32680646 Ry Harris-Foulkes estimate = -935.33046236 Ry estimated scf accuracy < 0.01407199 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 4.1 total cpu time spent up to now is 515.0 secs total energy = -935.32781413 Ry Harris-Foulkes estimate = -935.32884524 Ry estimated scf accuracy < 0.00298304 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 7.4 total cpu time spent up to now is 633.0 secs total energy = -935.32843758 Ry Harris-Foulkes estimate = -935.32865698 Ry estimated scf accuracy < 0.00057926 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 3.1 total cpu time spent up to now is 692.6 secs total energy = -935.32853025 Ry Harris-Foulkes estimate = -935.32858309 Ry estimated scf accuracy < 0.00014161 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 2.1 total cpu time spent up to now is 746.6 secs total energy = -935.32854525 Ry Harris-Foulkes estimate = -935.32855650 Ry estimated scf accuracy < 0.00002767 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.1 total cpu time spent up to now is 841.0 secs total energy = -935.32855208 Ry Harris-Foulkes estimate = -935.32855302 Ry estimated scf accuracy < 0.00000286 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.1 total cpu time spent up to now is 915.8 secs total energy = -935.32855324 Ry Harris-Foulkes estimate = -935.32855341 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 979.6 secs total energy = -935.32855338 Ry Harris-Foulkes estimate = -935.32855340 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1043.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 71763 PWs) bands (ev): -15.7949 -15.7949 -15.7823 -15.7823 -15.5934 -15.5934 -15.5441 -15.5441 -15.4988 -15.4988 -15.4461 -15.4461 -15.4024 -15.4024 -15.3074 -15.3074 -15.2943 -15.2943 -15.2546 -15.2546 -15.2190 -15.2190 -15.0782 -15.0782 -8.8774 -8.8774 -8.8774 -8.8774 -8.8381 -8.8381 -8.8381 -8.8381 -8.4258 -8.4258 -8.4258 -8.4258 -8.3923 -8.3923 -8.3922 -8.3922 -8.3767 -8.3767 -8.3767 -8.3767 -4.6904 -4.6904 -4.6851 -4.6851 -4.4930 -4.4930 -4.4495 -4.4495 -4.4135 -4.4135 -4.4017 -4.4017 -4.3493 -4.3493 -4.2636 -4.2636 -4.2358 -4.2358 -4.1853 -4.1853 -4.1200 -4.1200 -3.8416 -3.8416 -3.3562 -3.3562 -3.3549 -3.3549 -3.3124 -3.3124 -3.2088 -3.2088 -3.1966 -3.1966 -3.1672 -3.1672 -3.1326 -3.1326 -3.0853 -3.0853 -3.0561 -3.0561 -2.9797 -2.9797 -2.9665 -2.9665 -2.9228 -2.9228 -2.8976 -2.8976 -2.8666 -2.8666 -2.8424 -2.8424 -2.6815 -2.6815 -2.5766 -2.5766 -2.5698 -2.5698 -2.5591 -2.5591 -2.4163 -2.4163 -2.3805 -2.3805 -2.3769 -2.3769 -2.3124 -2.3124 -2.2743 -2.2743 -2.1517 -2.1517 -2.0043 -2.0043 -1.6630 -1.6630 -1.5476 -1.5476 -1.5455 -1.5455 -1.4489 -1.4489 1.3853 1.3853 1.4353 1.4353 4.0624 4.0624 4.1045 4.1045 4.3038 4.3038 4.3759 4.3759 4.7518 4.7518 4.8207 4.8207 5.0909 5.0909 5.2040 5.2040 5.2974 5.2974 5.3132 5.3132 5.5015 5.5015 5.5028 5.5028 5.5867 5.5867 5.7242 5.7242 5.8262 5.8262 5.8825 5.8825 6.6877 6.6877 6.9967 6.9967 7.3852 7.3852 7.4397 7.4397 7.4587 7.4587 7.5259 7.5259 7.7848 7.7848 7.8789 7.8789 7.9862 7.9862 8.0355 8.0355 8.2349 8.2349 8.3581 8.3581 8.4747 8.4747 8.5529 8.5529 8.6324 8.6324 8.6494 8.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 71762 PWs) bands (ev): -15.7936 -15.7936 -15.7836 -15.7836 -15.5932 -15.5932 -15.5450 -15.5450 -15.4975 -15.4975 -15.4479 -15.4479 -15.4012 -15.4012 -15.3073 -15.3073 -15.2944 -15.2944 -15.2557 -15.2557 -15.2181 -15.2181 -15.0782 -15.0782 -8.8774 -8.8774 -8.8774 -8.8774 -8.8381 -8.8381 -8.8381 -8.8381 -8.4258 -8.4258 -8.4258 -8.4258 -8.3922 -8.3922 -8.3922 -8.3922 -8.3767 -8.3767 -8.3767 -8.3767 -4.6889 -4.6889 -4.6854 -4.6854 -4.4991 -4.4991 -4.4749 -4.4749 -4.4255 -4.4255 -4.3779 -4.3779 -4.3452 -4.3452 -4.2741 -4.2741 -4.2352 -4.2352 -4.1892 -4.1892 -4.0644 -4.0644 -3.8752 -3.8752 -3.3610 -3.3610 -3.3334 -3.3334 -3.2895 -3.2895 -3.2353 -3.2353 -3.2003 -3.2003 -3.1723 -3.1723 -3.1167 -3.1167 -3.0913 -3.0913 -3.0741 -3.0741 -3.0085 -3.0085 -2.9463 -2.9463 -2.9190 -2.9190 -2.8924 -2.8924 -2.8512 -2.8512 -2.7981 -2.7981 -2.6878 -2.6878 -2.6074 -2.6074 -2.5886 -2.5886 -2.5373 -2.5373 -2.4268 -2.4268 -2.4135 -2.4135 -2.3841 -2.3841 -2.2847 -2.2847 -2.2232 -2.2232 -2.1552 -2.1552 -2.0356 -2.0356 -1.6425 -1.6425 -1.5768 -1.5768 -1.5369 -1.5369 -1.4795 -1.4795 1.4075 1.4075 1.4743 1.4743 4.0517 4.0517 4.1364 4.1364 4.3312 4.3312 4.3558 4.3558 4.7701 4.7701 4.8049 4.8049 5.0247 5.0247 5.2296 5.2296 5.2546 5.2546 5.3320 5.3320 5.3516 5.3516 5.4422 5.4422 5.5428 5.5428 5.6708 5.6708 5.7259 5.7259 5.8354 5.8354 6.9816 6.9816 7.1727 7.1727 7.4576 7.4576 7.4868 7.4868 7.5102 7.5102 7.5667 7.5667 7.8393 7.8393 8.0184 8.0184 8.0512 8.0512 8.1263 8.1263 8.3666 8.3666 8.3935 8.3935 8.4304 8.4304 8.5209 8.5209 8.5870 8.5870 8.6455 8.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.0392 ( 71819 PWs) bands (ev): -15.7920 -15.7920 -15.7843 -15.7843 -15.5940 -15.5940 -15.5457 -15.5457 -15.4979 -15.4979 -15.4489 -15.4489 -15.3987 -15.3987 -15.3217 -15.3217 -15.2765 -15.2765 -15.2577 -15.2577 -15.2190 -15.2190 -15.0792 -15.0792 -8.8774 -8.8774 -8.8774 -8.8774 -8.8381 -8.8381 -8.8381 -8.8381 -8.4258 -8.4258 -8.4258 -8.4258 -8.3922 -8.3922 -8.3922 -8.3922 -8.3768 -8.3768 -8.3767 -8.3767 -4.6918 -4.6918 -4.6854 -4.6854 -4.5306 -4.5306 -4.4332 -4.4332 -4.4061 -4.4061 -4.3872 -4.3872 -4.3388 -4.3388 -4.2822 -4.2822 -4.2523 -4.2523 -4.1261 -4.1261 -4.0981 -4.0981 -3.9016 -3.9016 -3.3662 -3.3662 -3.3573 -3.3573 -3.3199 -3.3199 -3.2315 -3.2315 -3.1935 -3.1935 -3.1616 -3.1616 -3.1158 -3.1158 -3.0598 -3.0598 -3.0456 -3.0456 -3.0099 -3.0099 -2.9565 -2.9565 -2.9319 -2.9319 -2.9100 -2.9100 -2.8565 -2.8565 -2.8156 -2.8156 -2.7238 -2.7238 -2.6312 -2.6312 -2.5561 -2.5561 -2.5030 -2.5030 -2.4245 -2.4245 -2.3934 -2.3934 -2.3574 -2.3574 -2.2708 -2.2708 -2.2446 -2.2446 -2.1428 -2.1428 -2.0123 -2.0123 -1.6635 -1.6635 -1.5992 -1.5992 -1.5600 -1.5600 -1.4581 -1.4581 1.4131 1.4131 1.4720 1.4720 4.0851 4.0851 4.0996 4.0996 4.3054 4.3054 4.3437 4.3437 4.7466 4.7466 4.7976 4.7976 5.1119 5.1119 5.1994 5.1994 5.2870 5.2870 5.3220 5.3220 5.3478 5.3478 5.4947 5.4947 5.5442 5.5442 5.7257 5.7257 5.8068 5.8068 5.9350 5.9350 7.0008 7.0008 7.1702 7.1702 7.1789 7.1789 7.3678 7.3678 7.5050 7.5050 7.5772 7.5772 7.7617 7.7617 7.7975 7.7975 7.9635 7.9635 8.0955 8.0955 8.1860 8.1860 8.2860 8.2860 8.3081 8.3081 8.3333 8.3333 8.6187 8.6187 8.7403 8.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992 0.1340 ( 71825 PWs) bands (ev): -15.7920 -15.7920 -15.7840 -15.7840 -15.5940 -15.5940 -15.5466 -15.5466 -15.4975 -15.4975 -15.4481 -15.4481 -15.3998 -15.3998 -15.3217 -15.3217 -15.2766 -15.2766 -15.2570 -15.2570 -15.2191 -15.2191 -15.0792 -15.0792 -8.8774 -8.8774 -8.8774 -8.8774 -8.8381 -8.8381 -8.8381 -8.8381 -8.4258 -8.4258 -8.4258 -8.4258 -8.3923 -8.3923 -8.3922 -8.3922 -8.3767 -8.3767 -8.3767 -8.3767 -4.6959 -4.6959 -4.6812 -4.6812 -4.5324 -4.5324 -4.4542 -4.4542 -4.4284 -4.4284 -4.3738 -4.3738 -4.3323 -4.3323 -4.2607 -4.2607 -4.2488 -4.2488 -4.1252 -4.1252 -4.0836 -4.0836 -3.9239 -3.9239 -3.3518 -3.3518 -3.3415 -3.3415 -3.3011 -3.3011 -3.2677 -3.2677 -3.2051 -3.2051 -3.1607 -3.1607 -3.1104 -3.1104 -3.0859 -3.0859 -3.0450 -3.0450 -3.0092 -3.0092 -2.9606 -2.9606 -2.9289 -2.9289 -2.8590 -2.8590 -2.8254 -2.8254 -2.8061 -2.8061 -2.7420 -2.7420 -2.6332 -2.6332 -2.5851 -2.5851 -2.4959 -2.4959 -2.4360 -2.4360 -2.4115 -2.4115 -2.3583 -2.3583 -2.2809 -2.2809 -2.2275 -2.2275 -2.1132 -2.1132 -2.0326 -2.0326 -1.6603 -1.6603 -1.6287 -1.6287 -1.5291 -1.5291 -1.4897 -1.4897 1.4539 1.4539 1.4812 1.4812 4.0530 4.0530 4.1471 4.1471 4.3035 4.3035 4.3411 4.3411 4.7638 4.7638 4.7924 4.7924 5.0399 5.0399 5.2264 5.2264 5.2553 5.2553 5.3052 5.3052 5.3684 5.3684 5.4666 5.4666 5.4942 5.4942 5.6003 5.6003 5.7645 5.7645 5.8522 5.8522 7.0338 7.0338 7.2300 7.2300 7.2758 7.2758 7.4680 7.4680 7.5021 7.5021 7.7010 7.7010 7.9163 7.9163 8.0738 8.0738 8.1222 8.1222 8.1449 8.1449 8.1502 8.1502 8.2634 8.2634 8.3678 8.3678 8.3832 8.3832 8.6134 8.6134 8.7722 8.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.2124 ( 71834 PWs) bands (ev): -15.7912 -15.7912 -15.7849 -15.7849 -15.5939 -15.5939 -15.5467 -15.5467 -15.4969 -15.4969 -15.4494 -15.4494 -15.3985 -15.3985 -15.3217 -15.3217 -15.2767 -15.2767 -15.2577 -15.2577 -15.2186 -15.2186 -15.0792 -15.0792 -8.8774 -8.8774 -8.8774 -8.8774 -8.8381 -8.8381 -8.8381 -8.8381 -8.4258 -8.4258 -8.4258 -8.4258 -8.3922 -8.3922 -8.3922 -8.3922 -8.3768 -8.3768 -8.3767 -8.3767 -4.6932 -4.6932 -4.6828 -4.6828 -4.5323 -4.5323 -4.4549 -4.4549 -4.4299 -4.4299 -4.3754 -4.3754 -4.3306 -4.3306 -4.2661 -4.2661 -4.2560 -4.2560 -4.1139 -4.1139 -4.0658 -4.0658 -3.9393 -3.9393 -3.3557 -3.3557 -3.3397 -3.3397 -3.3160 -3.3160 -3.2480 -3.2480 -3.1975 -3.1975 -3.1502 -3.1502 -3.1325 -3.1325 -3.0802 -3.0802 -3.0423 -3.0423 -3.0057 -3.0057 -2.9749 -2.9749 -2.9342 -2.9342 -2.8868 -2.8868 -2.8088 -2.8088 -2.7811 -2.7811 -2.7142 -2.7142 -2.6857 -2.6857 -2.5621 -2.5621 -2.5063 -2.5063 -2.4284 -2.4284 -2.4002 -2.4002 -2.3733 -2.3733 -2.2848 -2.2848 -2.2104 -2.2104 -2.1197 -2.1197 -2.0312 -2.0312 -1.6782 -1.6782 -1.5966 -1.5966 -1.5656 -1.5656 -1.4738 -1.4738 1.4343 1.4343 1.5064 1.5064 4.0590 4.0590 4.1175 4.1175 4.3052 4.3052 4.3677 4.3677 4.7605 4.7605 4.7916 4.7916 5.0498 5.0498 5.2226 5.2226 5.2527 5.2527 5.3017 5.3017 5.3624 5.3624 5.4571 5.4571 5.4673 5.4673 5.6161 5.6161 5.7577 5.7577 5.8613 5.8613 7.0880 7.0880 7.2919 7.2919 7.3446 7.3446 7.4022 7.4022 7.4672 7.4672 7.5160 7.5160 7.8235 7.8235 8.0947 8.0947 8.1862 8.1862 8.2046 8.2046 8.2255 8.2255 8.3252 8.3252 8.4113 8.4113 8.4541 8.4541 8.6257 8.6258 8.7294 8.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 71755 PWs) bands (ev): -15.7867 -15.7867 -15.7783 -15.7783 -15.5910 -15.5910 -15.5555 -15.5555 -15.4847 -15.4847 -15.4438 -15.4438 -15.3763 -15.3763 -15.3122 -15.3122 -15.2803 -15.2803 -15.2535 -15.2535 -15.2464 -15.2464 -15.1100 -15.1100 -8.8774 -8.8774 -8.8773 -8.8773 -8.8381 -8.8381 -8.8380 -8.8380 -8.4257 -8.4257 -8.4256 -8.4256 -8.3922 -8.3922 -8.3921 -8.3921 -8.3767 -8.3767 -8.3767 -8.3767 -4.7029 -4.7029 -4.6739 -4.6739 -4.5176 -4.5176 -4.4664 -4.4664 -4.4373 -4.4373 -4.3874 -4.3874 -4.3452 -4.3452 -4.2943 -4.2943 -4.2660 -4.2660 -4.1935 -4.1935 -4.1138 -4.1138 -3.9663 -3.9663 -3.3943 -3.3943 -3.3417 -3.3417 -3.3204 -3.3204 -3.2672 -3.2672 -3.2103 -3.2103 -3.1665 -3.1665 -3.1415 -3.1415 -3.1090 -3.1090 -3.0547 -3.0547 -2.9881 -2.9881 -2.9473 -2.9473 -2.9014 -2.9014 -2.8514 -2.8514 -2.8035 -2.8035 -2.7639 -2.7639 -2.6449 -2.6449 -2.6195 -2.6195 -2.5634 -2.5634 -2.5320 -2.5320 -2.4427 -2.4427 -2.3751 -2.3751 -2.3325 -2.3325 -2.2789 -2.2789 -2.1932 -2.1932 -2.0948 -2.0948 -2.0171 -2.0171 -1.6243 -1.6243 -1.5550 -1.5550 -1.5050 -1.5050 -1.4663 -1.4663 1.4298 1.4298 1.4591 1.4591 4.1841 4.1841 4.2051 4.2051 4.3985 4.3985 4.4241 4.4241 4.4980 4.4980 4.7469 4.7469 5.0812 5.0812 5.1897 5.1897 5.2628 5.2628 5.3933 5.3933 5.4806 5.4806 5.5302 5.5302 5.6630 5.6630 5.7029 5.7029 5.7721 5.7721 5.8631 5.8631 6.8480 6.8480 7.1233 7.1233 7.3347 7.3347 7.5146 7.5146 7.5895 7.5895 7.6439 7.6439 7.8816 7.8816 7.9016 7.9016 8.0923 8.0923 8.1078 8.1078 8.1439 8.1439 8.3676 8.3676 8.4726 8.4726 8.5419 8.5419 8.7237 8.7238 8.7528 8.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 71745 PWs) bands (ev): -15.7858 -15.7858 -15.7791 -15.7791 -15.5908 -15.5908 -15.5555 -15.5555 -15.4847 -15.4847 -15.4451 -15.4451 -15.3753 -15.3753 -15.3121 -15.3121 -15.2805 -15.2805 -15.2556 -15.2556 -15.2443 -15.2443 -15.1100 -15.1100 -8.8774 -8.8774 -8.8773 -8.8773 -8.8381 -8.8381 -8.8380 -8.8380 -8.4257 -8.4257 -8.4256 -8.4256 -8.3922 -8.3922 -8.3921 -8.3921 -8.3767 -8.3767 -8.3767 -8.3767 -4.7017 -4.7017 -4.6766 -4.6766 -4.5234 -4.5234 -4.4844 -4.4844 -4.4373 -4.4373 -4.3837 -4.3837 -4.3426 -4.3426 -4.2894 -4.2894 -4.2671 -4.2671 -4.1679 -4.1679 -4.1130 -4.1130 -3.9803 -3.9803 -3.3905 -3.3905 -3.3582 -3.3582 -3.2927 -3.2927 -3.2636 -3.2636 -3.2144 -3.2144 -3.1721 -3.1721 -3.1363 -3.1363 -3.0971 -3.0971 -3.0459 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-2.4390 -2.4369 -2.4369 -2.3595 -2.3595 -2.3444 -2.3444 -2.1929 -2.1929 -2.1916 -2.1916 -2.0492 -2.0492 -2.0465 -2.0465 -1.5757 -1.5757 -1.5756 -1.5756 -1.4855 -1.4855 -1.4852 -1.4852 1.5012 1.5012 1.5021 1.5021 4.3083 4.3083 4.3494 4.3494 4.3950 4.3950 4.4008 4.4008 4.5224 4.5224 4.5660 4.5660 5.1600 5.1600 5.2004 5.2004 5.3387 5.3387 5.3531 5.3531 5.4523 5.4523 5.4573 5.4573 5.5911 5.5911 5.6074 5.6074 5.7661 5.7661 5.7727 5.7727 6.9832 6.9832 6.9918 6.9918 7.5588 7.5588 7.5603 7.5603 7.8062 7.8062 7.8074 7.8074 7.9550 7.9550 7.9683 7.9683 8.2891 8.2891 8.2986 8.2986 8.4995 8.4995 8.5001 8.5001 8.6347 8.6347 8.6398 8.6398 8.7077 8.7077 8.7122 8.7122 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1992-0.0392 ( 71664 PWs) bands (ev): -15.7756 -15.7756 -15.7756 -15.7756 -15.5787 -15.5787 -15.5787 -15.5787 -15.4562 -15.4562 -15.4562 -15.4562 -15.3131 -15.3131 -15.3131 -15.3131 -15.3021 -15.3021 -15.3021 -15.3021 -15.1852 -15.1852 -15.1852 -15.1852 -8.8772 -8.8772 -8.8772 -8.8772 -8.8381 -8.8381 -8.8381 -8.8381 -8.4256 -8.4256 -8.4256 -8.4256 -8.3920 -8.3920 -8.3920 -8.3920 -8.3767 -8.3767 -8.3767 -8.3767 -4.6969 -4.6969 -4.6958 -4.6958 -4.5056 -4.5056 -4.5021 -4.5021 -4.4089 -4.4089 -4.4020 -4.4020 -4.3176 -4.3176 -4.3079 -4.3079 -4.2573 -4.2573 -4.2454 -4.2454 -4.1338 -4.1338 -4.1230 -4.1230 -3.4048 -3.4048 -3.4009 -3.4009 -3.3115 -3.3115 -3.3055 -3.3055 -3.2020 -3.2020 -3.1929 -3.1929 -3.1289 -3.1289 -3.1074 -3.1074 -3.0426 -3.0426 -3.0227 -3.0227 -2.9601 -2.9601 -2.9014 -2.9014 -2.7630 -2.7630 -2.7592 -2.7592 -2.6895 -2.6895 -2.6724 -2.6724 -2.5899 -2.5899 -2.5552 -2.5552 -2.4403 -2.4403 -2.4116 -2.4116 -2.3522 -2.3522 -2.3517 -2.3517 -2.1961 -2.1961 -2.1941 -2.1941 -2.0435 -2.0435 -2.0395 -2.0395 -1.5765 -1.5765 -1.5740 -1.5740 -1.4949 -1.4949 -1.4936 -1.4936 1.4990 1.4990 1.5027 1.5027 4.2917 4.2917 4.3096 4.3096 4.4045 4.4045 4.4132 4.4132 4.5333 4.5333 4.5440 4.5440 5.2050 5.2050 5.2096 5.2096 5.3061 5.3061 5.3392 5.3392 5.4833 5.4833 5.5063 5.5063 5.6574 5.6574 5.6664 5.6664 5.8011 5.8011 5.8073 5.8073 7.0625 7.0625 7.0639 7.0639 7.5104 7.5104 7.5147 7.5147 7.7819 7.7819 7.7992 7.7992 7.9856 7.9856 7.9972 7.9972 8.1513 8.1513 8.1580 8.1580 8.3245 8.3245 8.3318 8.3318 8.5019 8.5019 8.5141 8.5141 8.6486 8.6486 8.6506 8.6506 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 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0.0000 0.0000 0.0000 k =-0.5000 0.1992 0.1340 ( 71732 PWs) bands (ev): -15.7756 -15.7756 -15.7756 -15.7756 -15.5783 -15.5783 -15.5783 -15.5783 -15.4571 -15.4571 -15.4571 -15.4571 -15.3120 -15.3120 -15.3120 -15.3120 -15.3027 -15.3027 -15.3027 -15.3027 -15.1852 -15.1852 -15.1852 -15.1852 -8.8772 -8.8772 -8.8772 -8.8772 -8.8381 -8.8381 -8.8381 -8.8381 -8.4256 -8.4256 -8.4256 -8.4256 -8.3920 -8.3920 -8.3920 -8.3920 -8.3767 -8.3767 -8.3767 -8.3767 -4.6977 -4.6977 -4.6966 -4.6966 -4.5151 -4.5151 -4.5139 -4.5139 -4.4042 -4.4042 -4.3926 -4.3926 -4.3321 -4.3321 -4.3047 -4.3047 -4.2417 -4.2417 -4.2278 -4.2278 -4.1393 -4.1393 -4.1350 -4.1350 -3.3931 -3.3931 -3.3890 -3.3890 -3.3225 -3.3225 -3.3075 -3.3075 -3.2039 -3.2039 -3.1930 -3.1930 -3.1283 -3.1283 -3.0907 -3.0907 -3.0376 -3.0376 -3.0241 -3.0241 -2.9466 -2.9466 -2.8856 -2.8856 -2.7980 -2.7980 -2.7624 -2.7624 -2.7218 -2.7218 -2.6762 -2.6762 -2.5599 -2.5599 -2.5388 -2.5388 -2.4438 -2.4438 -2.4113 -2.4113 -2.3713 -2.3713 -2.3544 -2.3544 -2.1981 -2.1981 -2.1955 -2.1955 -2.0432 -2.0432 -2.0413 -2.0413 -1.5799 -1.5799 -1.5769 -1.5769 -1.4954 -1.4954 -1.4944 -1.4944 1.5172 1.5172 1.5221 1.5221 4.2633 4.2633 4.2912 4.2912 4.4109 4.4109 4.4478 4.4478 4.5401 4.5401 4.5869 4.5869 5.1731 5.1731 5.1764 5.1764 5.2565 5.2565 5.2811 5.2811 5.4709 5.4709 5.5030 5.5030 5.6020 5.6020 5.6193 5.6193 5.7718 5.7718 5.8319 5.8319 7.0825 7.0825 7.1080 7.1080 7.4832 7.4832 7.4885 7.4885 7.8960 7.8960 7.8971 7.8971 8.0313 8.0313 8.0499 8.0499 8.3634 8.3634 8.3659 8.3659 8.4317 8.4317 8.4434 8.4434 8.5600 8.5600 8.5660 8.5661 8.6264 8.6265 8.6268 8.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.2124 ( 71738 PWs) bands (ev): -15.7756 -15.7756 -15.7756 -15.7756 -15.5783 -15.5783 -15.5783 -15.5783 -15.4571 -15.4571 -15.4571 -15.4571 -15.3120 -15.3120 -15.3120 -15.3120 -15.3027 -15.3027 -15.3027 -15.3027 -15.1852 -15.1852 -15.1852 -15.1852 -8.8772 -8.8772 -8.8772 -8.8772 -8.8381 -8.8381 -8.8381 -8.8381 -8.4256 -8.4256 -8.4256 -8.4256 -8.3920 -8.3920 -8.3920 -8.3920 -8.3767 -8.3767 -8.3767 -8.3767 -4.6976 -4.6976 -4.6974 -4.6974 -4.5153 -4.5153 -4.5141 -4.5141 -4.4027 -4.4027 -4.4022 -4.4022 -4.3128 -4.3128 -4.3069 -4.3069 -4.2540 -4.2540 -4.2196 -4.2196 -4.1537 -4.1537 -4.1231 -4.1231 -3.4004 -3.4004 -3.3970 -3.3970 -3.3061 -3.3061 -3.2999 -3.2999 -3.2087 -3.2087 -3.1911 -3.1911 -3.1313 -3.1313 -3.0994 -3.0994 -3.0469 -3.0469 -3.0043 -3.0043 -2.9451 -2.9451 -2.9001 -2.9001 -2.7952 -2.7952 -2.7689 -2.7689 -2.7109 -2.7109 -2.6721 -2.6721 -2.5656 -2.5656 -2.5330 -2.5330 -2.4518 -2.4518 -2.4144 -2.4144 -2.3728 -2.3728 -2.3450 -2.3450 -2.1998 -2.1998 -2.1956 -2.1956 -2.0451 -2.0451 -2.0377 -2.0377 -1.5787 -1.5787 -1.5783 -1.5783 -1.4960 -1.4960 -1.4954 -1.4954 1.5194 1.5194 1.5227 1.5227 4.2726 4.2726 4.2903 4.2903 4.4007 4.4007 4.4361 4.4361 4.5427 4.5427 4.5807 4.5807 5.1686 5.1686 5.1877 5.1877 5.2635 5.2635 5.3127 5.3127 5.4591 5.4591 5.5328 5.5328 5.5916 5.5916 5.6400 5.6400 5.7416 5.7416 5.8132 5.8132 7.0495 7.0495 7.0505 7.0505 7.4543 7.4543 7.4556 7.4556 7.9206 7.9206 7.9469 7.9469 8.0723 8.0723 8.0832 8.0832 8.2621 8.2621 8.2740 8.2740 8.4649 8.4649 8.4733 8.4733 8.5626 8.5626 8.5737 8.5737 8.7033 8.7034 8.7135 8.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3080 ev ! total energy = -935.32855340 Ry Harris-Foulkes estimate = -935.32855340 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -364.81253990 Ry hartree contribution = 252.86007533 Ry xc contribution = -236.20936926 Ry ewald contribution = -587.16671958 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Cs6GaSb3.save init_run : 18.73s CPU 19.34s WALL ( 1 calls) electrons : 994.97s CPU 1020.90s WALL ( 1 calls) Called by init_run: wfcinit : 16.41s CPU 16.85s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 882.80s CPU 904.52s WALL ( 14 calls) sum_band : 92.27s CPU 94.42s WALL ( 14 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 15 calls) v_h : 0.04s CPU 0.03s WALL ( 15 calls) v_xc : 0.24s CPU 0.25s WALL ( 15 calls) newd : 20.10s CPU 22.21s WALL ( 15 calls) mix_rho : 0.27s CPU 0.28s WALL ( 14 calls) Called by c_bands: init_us_2 : 5.08s CPU 5.04s WALL ( 435 calls) cegterg : 783.87s CPU 797.97s WALL ( 210 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.44s WALL ( 210 calls) addusdens : 3.18s CPU 4.92s WALL ( 14 calls) Called by *egterg: h_psi : 488.82s CPU 491.94s WALL ( 1175 calls) s_psi : 67.46s CPU 67.39s WALL ( 1175 calls) g_psi : 1.26s CPU 1.36s WALL ( 950 calls) cdiaghg : 79.40s CPU 79.53s WALL ( 1160 calls) cegterg:over : 43.15s CPU 43.12s WALL ( 950 calls) cegterg:upda : 47.81s CPU 47.84s WALL ( 950 calls) cegterg:last : 13.86s CPU 13.88s WALL ( 210 calls) cdiaghg:chol : 3.91s CPU 3.90s WALL ( 1160 calls) cdiaghg:inve : 3.08s CPU 3.18s WALL ( 1160 calls) cdiaghg:para : 6.60s CPU 6.41s WALL ( 2320 calls) Called by h_psi: h_psi:vloc : 314.48s CPU 316.90s WALL ( 1175 calls) h_psi:vnl : 171.79s CPU 172.41s WALL ( 1175 calls) add_vuspsi : 90.73s CPU 91.41s WALL ( 1175 calls) General routines calbec : 110.27s CPU 110.16s WALL ( 1385 calls) fft : 0.59s CPU 0.61s WALL ( 281 calls) fftw : 351.91s CPU 354.41s WALL ( 535076 calls) Parallel routines fft_scatter : 192.10s CPU 193.71s WALL ( 535357 calls) PWSCF : 17m27.46s CPU 18m 1.27s WALL This run was terminated on: 14:50:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=