Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:34: 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 74 59 16 3606 2549 362 Max 75 60 17 3611 2574 365 Sum 5353 4267 1159 259813 184499 26127 bravais-lattice index = 14 lattice parameter (alat) = 13.8895 a.u. unit-cell volume = 1908.5262 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 13.889486 celldm(2)= 1.000000 celldm(3)= 0.822449 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.822449 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.215881 ) PseudoPot. # 1 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Cl 7.00 35.45300 Cl( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3039702), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6079404), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3039702), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6079404), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3039702), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6079404), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3039702), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6079404), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3039702), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 259813 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 184499 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 656, 98) NL pseudopotentials 1.98 Mb ( 328, 396) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3608) G-vector shells 0.01 Mb ( 1706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.92 Mb ( 656, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.18 Mb ( 396, 2, 98) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 81.91846, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 122.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 3.6 total cpu time spent up to now is 23.2 secs total energy = -483.57237283 Ry Harris-Foulkes estimate = -483.88329293 Ry estimated scf accuracy < 0.45732767 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 6.5 total cpu time spent up to now is 35.6 secs total energy = -483.64675290 Ry Harris-Foulkes estimate = -483.80651422 Ry estimated scf accuracy < 0.27903431 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 7.9 total cpu time spent up to now is 47.6 secs total energy = -483.72192863 Ry Harris-Foulkes estimate = -483.74742479 Ry estimated scf accuracy < 0.05818792 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-05, avg # of iterations = 6.5 total cpu time spent up to now is 57.7 secs total energy = -483.73416647 Ry Harris-Foulkes estimate = -483.73438206 Ry estimated scf accuracy < 0.00128021 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 9.6 total cpu time spent up to now is 72.3 secs total energy = -483.73457763 Ry Harris-Foulkes estimate = -483.73467168 Ry estimated scf accuracy < 0.00025549 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 10.5 total cpu time spent up to now is 85.3 secs total energy = -483.73437036 Ry Harris-Foulkes estimate = -483.73505341 Ry estimated scf accuracy < 0.00364895 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 7.1 total cpu time spent up to now is 96.2 secs total energy = -483.73470593 Ry Harris-Foulkes estimate = -483.73470825 Ry estimated scf accuracy < 0.00000834 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.2 total cpu time spent up to now is 105.4 secs total energy = -483.73470793 Ry Harris-Foulkes estimate = -483.73470785 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 4.9 total cpu time spent up to now is 118.0 secs total energy = -483.73470816 Ry Harris-Foulkes estimate = -483.73470815 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.2 total cpu time spent up to now is 127.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23133 PWs) bands (ev): -42.7819 -42.7819 -42.7284 -42.7284 -21.8657 -21.8657 -21.8497 -21.8497 -21.4493 -21.4493 -21.3754 -21.3754 -21.3635 -21.3635 -20.9688 -20.9688 -14.4370 -14.4370 -14.4068 -14.4068 -10.1211 -10.1211 -9.6315 -9.6315 -9.6313 -9.6313 -9.6311 -9.6311 -9.6252 -9.6252 -9.6041 -9.6041 -3.3247 -3.3247 -3.1877 -3.1877 -2.0206 -2.0206 -1.9863 -1.9863 -1.7870 -1.7870 -1.7386 -1.7386 0.2754 0.2754 0.8422 0.8422 1.1378 1.1378 1.4440 1.4440 1.4686 1.4686 1.5898 1.5898 1.5910 1.5910 1.8366 1.8366 1.8576 1.8576 1.9278 1.9278 1.9326 1.9326 2.1772 2.1772 2.2764 2.2764 2.4408 2.4408 2.7493 2.7493 2.9211 2.9211 2.9227 2.9227 3.0594 3.0594 6.8813 6.8813 8.0509 8.0509 8.0654 8.0654 8.8379 8.8379 8.8404 8.8404 9.0700 9.0700 9.5218 9.5218 9.5276 9.5276 10.2048 10.2048 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 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 0.3040 ( 23085 PWs) bands (ev): -42.7741 -42.7741 -42.7362 -42.7362 -21.8530 -21.8530 -21.8451 -21.8451 -21.4369 -21.4369 -21.3762 -21.3762 -21.3288 -21.3288 -21.0381 -21.0381 -14.4310 -14.4310 -14.4096 -14.4096 -10.0540 -10.0540 -9.6903 -9.6903 -9.6297 -9.6297 -9.6296 -9.6296 -9.6286 -9.6286 -9.6245 -9.6245 -3.3070 -3.3070 -3.2152 -3.2152 -2.0110 -2.0110 -1.9325 -1.9325 -1.8470 -1.8470 -1.7897 -1.7897 0.4768 0.4768 0.6871 0.6871 1.3634 1.3634 1.4558 1.4558 1.4663 1.4663 1.5891 1.5891 1.5945 1.5945 1.6519 1.6519 1.6765 1.6765 2.0050 2.0050 2.0239 2.0239 2.3996 2.3996 2.4193 2.4193 2.5039 2.5039 2.5254 2.5254 2.8558 2.8558 2.9465 2.9465 2.9615 2.9615 7.3003 7.3003 8.1796 8.1796 8.1942 8.1942 8.7031 8.7031 8.7117 8.7117 9.6287 9.6287 9.6453 9.6453 9.7580 9.7580 9.7597 9.7597 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 0.9918 0.9918 0.9764 0.9764 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 0.0000-0.6079 ( 23024 PWs) bands (ev): -42.7553 -42.7553 -42.7551 -42.7551 -21.8409 -21.8409 -21.8408 -21.8408 -21.4067 -21.4067 -21.4066 -21.4066 -21.1944 -21.1944 -21.1943 -21.1943 -14.4187 -14.4187 -14.4187 -14.4187 -9.8815 -9.8815 -9.8815 -9.8815 -9.6279 -9.6279 -9.6279 -9.6279 -9.6249 -9.6249 -9.6249 -9.6249 -3.2665 -3.2665 -3.2665 -3.2665 -1.9539 -1.9539 -1.9538 -1.9538 -1.8596 -1.8596 -1.8596 -1.8596 0.7081 0.7081 0.7081 0.7081 1.4202 1.4202 1.4202 1.4202 1.4882 1.4882 1.4882 1.4882 1.7285 1.7285 1.7285 1.7285 1.8341 1.8341 1.8342 1.8342 1.8528 1.8528 1.8529 1.8529 2.7237 2.7237 2.7237 2.7237 2.7859 2.7859 2.7859 2.7859 2.8526 2.8526 2.8526 2.8526 8.3612 8.3612 8.3612 8.3612 8.4691 8.4691 8.4692 8.4692 8.4837 8.4837 8.4838 8.4838 9.7017 9.7017 9.7017 9.7017 9.7029 9.7029 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 23058 PWs) bands (ev): -42.7819 -42.7819 -42.7284 -42.7284 -21.8657 -21.8657 -21.8497 -21.8497 -21.4493 -21.4493 -21.3754 -21.3754 -21.3635 -21.3635 -20.9688 -20.9688 -14.4320 -14.4320 -14.4097 -14.4097 -10.1077 -10.1077 -9.6843 -9.6843 -9.6595 -9.6595 -9.6359 -9.6359 -9.6258 -9.6258 -9.5515 -9.5515 -3.2812 -3.2812 -3.1825 -3.1825 -1.9458 -1.9458 -1.9076 -1.9076 -1.7651 -1.7651 -1.7404 -1.7404 0.4438 0.4438 0.7455 0.7455 1.0929 1.0929 1.4558 1.4558 1.4714 1.4714 1.5688 1.5688 1.6368 1.6368 1.7147 1.7147 1.8848 1.8848 1.9555 1.9555 1.9818 1.9818 2.0539 2.0539 2.1969 2.1969 2.3196 2.3196 2.4970 2.4970 2.7813 2.7813 2.8880 2.8880 2.9582 2.9582 6.9642 6.9642 8.1657 8.1657 8.2940 8.2940 8.8865 8.8865 8.8939 8.8939 9.5776 9.5776 9.6006 9.6006 9.6387 9.6387 9.9791 9.9791 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 0.9970 0.9970 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3040 ( 23063 PWs) bands (ev): -42.7741 -42.7741 -42.7362 -42.7362 -21.8530 -21.8530 -21.8451 -21.8451 -21.4369 -21.4369 -21.3762 -21.3762 -21.3288 -21.3288 -21.0381 -21.0381 -14.4272 -14.4272 -14.4114 -14.4114 -10.0361 -10.0361 -9.7067 -9.7067 -9.6611 -9.6611 -9.6328 -9.6328 -9.6257 -9.6257 -9.6156 -9.6156 -3.2690 -3.2690 -3.2017 -3.2017 -1.9353 -1.9353 -1.8784 -1.8784 -1.8188 -1.8188 -1.7636 -1.7636 0.5973 0.5973 0.7427 0.7427 1.2556 1.2556 1.4076 1.4076 1.4456 1.4456 1.4923 1.4923 1.6068 1.6068 1.6678 1.6678 1.6882 1.6882 1.8859 1.8859 2.0310 2.0310 2.2877 2.2877 2.4008 2.4008 2.4350 2.4350 2.4596 2.4596 2.6931 2.6931 2.8480 2.8480 2.8679 2.8679 7.3863 7.3863 8.2563 8.2563 8.3587 8.3587 8.7268 8.7268 8.7438 8.7438 9.5513 9.5513 9.7030 9.7030 9.8249 9.8249 9.9169 9.9169 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 0.3012 0.3012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6079 ( 23050 PWs) bands (ev): -42.7553 -42.7553 -42.7551 -42.7551 -21.8409 -21.8409 -21.8408 -21.8408 -21.4067 -21.4067 -21.4066 -21.4066 -21.1944 -21.1944 -21.1943 -21.1943 -14.4178 -14.4178 -14.4178 -14.4178 -9.8594 -9.8594 -9.8594 -9.8594 -9.6587 -9.6587 -9.6587 -9.6587 -9.6276 -9.6276 -9.6276 -9.6276 -3.2391 -3.2391 -3.2391 -3.2391 -1.8965 -1.8965 -1.8965 -1.8965 -1.8204 -1.8204 -1.8204 -1.8204 0.8132 0.8132 0.8132 0.8132 1.2565 1.2565 1.2565 1.2565 1.4612 1.4612 1.4612 1.4612 1.7013 1.7013 1.7013 1.7013 1.8384 1.8384 1.8384 1.8384 1.8880 1.8880 1.8880 1.8880 2.5877 2.5877 2.5877 2.5877 2.6511 2.6511 2.6511 2.6511 2.8019 2.8019 2.8019 2.8019 8.4268 8.4268 8.4269 8.4269 8.4890 8.4890 8.4891 8.4891 8.5155 8.5155 8.5156 8.5156 9.8045 9.8045 9.8046 9.8046 9.9183 9.9183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 23062 PWs) bands (ev): -42.7819 -42.7819 -42.7284 -42.7284 -21.8657 -21.8657 -21.8497 -21.8497 -21.4493 -21.4493 -21.3754 -21.3754 -21.3635 -21.3635 -20.9688 -20.9688 -14.4245 -14.4245 -14.4150 -14.4150 -10.0923 -10.0923 -9.7038 -9.7038 -9.6991 -9.6991 -9.6392 -9.6392 -9.6251 -9.6251 -9.5252 -9.5252 -3.2261 -3.2261 -3.1895 -3.1895 -1.8730 -1.8730 -1.7877 -1.7877 -1.7681 -1.7681 -1.7423 -1.7423 0.6247 0.6247 0.6576 0.6576 1.1308 1.1308 1.3797 1.3797 1.4928 1.4928 1.5547 1.5547 1.6344 1.6344 1.6778 1.6778 1.8732 1.8732 1.9486 1.9486 1.9778 1.9778 2.0212 2.0212 2.0717 2.0717 2.1241 2.1241 2.2594 2.2594 2.7215 2.7215 2.8512 2.8512 2.8705 2.8705 7.0328 7.0328 8.2757 8.2757 8.5097 8.5097 8.9180 8.9180 8.9395 8.9395 9.6879 9.6879 9.7455 9.7455 9.7644 9.7644 10.3360 10.3366 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 0.0937 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3040 ( 23052 PWs) bands (ev): -42.7741 -42.7741 -42.7362 -42.7362 -21.8530 -21.8530 -21.8451 -21.8451 -21.4369 -21.4369 -21.3762 -21.3762 -21.3288 -21.3288 -21.0381 -21.0381 -14.4217 -14.4217 -14.4149 -14.4149 -10.0146 -10.0146 -9.7145 -9.7145 -9.7031 -9.7031 -9.6356 -9.6356 -9.6256 -9.6256 -9.6060 -9.6060 -3.2236 -3.2236 -3.1960 -3.1960 -1.8709 -1.8709 -1.8155 -1.8155 -1.7663 -1.7663 -1.7463 -1.7463 0.7088 0.7088 0.8464 0.8464 1.1319 1.1319 1.3597 1.3597 1.4134 1.4134 1.4779 1.4779 1.5729 1.5729 1.6352 1.6352 1.6893 1.6893 1.7984 1.7984 2.0426 2.0426 2.0872 2.0872 2.3223 2.3223 2.3433 2.3433 2.4953 2.4953 2.5503 2.5503 2.7549 2.7549 2.8130 2.8130 7.4623 7.4623 8.3306 8.3306 8.5027 8.5027 8.7290 8.7290 8.7701 8.7701 9.5072 9.5072 9.7951 9.7951 9.8964 9.8964 9.9279 9.9279 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6079 ( 23052 PWs) bands (ev): -42.7553 -42.7553 -42.7551 -42.7551 -21.8409 -21.8409 -21.8408 -21.8408 -21.4067 -21.4067 -21.4066 -21.4066 -21.1944 -21.1944 -21.1943 -21.1943 -14.4168 -14.4168 -14.4168 -14.4168 -9.8268 -9.8268 -9.8268 -9.8268 -9.7012 -9.7012 -9.7012 -9.7012 -9.6289 -9.6289 -9.6289 -9.6289 -3.2119 -3.2119 -3.2119 -3.2119 -1.8536 -1.8536 -1.8536 -1.8536 -1.7588 -1.7588 -1.7588 -1.7588 0.9129 0.9129 0.9129 0.9129 1.1361 1.1361 1.1361 1.1361 1.4610 1.4610 1.4610 1.4610 1.6060 1.6060 1.6060 1.6060 1.8529 1.8529 1.8530 1.8530 1.9205 1.9205 1.9205 1.9205 2.4468 2.4468 2.4469 2.4469 2.4970 2.4970 2.4970 2.4970 2.7773 2.7773 2.7773 2.7773 8.4395 8.4395 8.4395 8.4395 8.5399 8.5399 8.5399 8.5399 8.5767 8.5767 8.5767 8.5767 9.6804 9.6804 9.6805 9.6805 10.0312 10.0312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 23054 PWs) bands (ev): -42.7819 -42.7819 -42.7284 -42.7284 -21.8657 -21.8657 -21.8497 -21.8497 -21.4493 -21.4493 -21.3754 -21.3754 -21.3635 -21.3635 -20.9688 -20.9688 -14.4247 -14.4247 -14.4149 -14.4149 -10.0915 -10.0915 -9.7107 -9.7107 -9.6999 -9.6999 -9.6300 -9.6300 -9.6267 -9.6267 -9.5258 -9.5258 -3.2284 -3.2284 -3.1867 -3.1867 -1.8647 -1.8647 -1.8020 -1.8020 -1.7677 -1.7677 -1.7400 -1.7400 0.6523 0.6523 0.6764 0.6764 1.0570 1.0570 1.3342 1.3342 1.5320 1.5320 1.5835 1.5835 1.6289 1.6289 1.6685 1.6685 1.8082 1.8082 1.9921 1.9921 2.0091 2.0091 2.0185 2.0185 2.0644 2.0644 2.1997 2.1997 2.3219 2.3219 2.6020 2.6020 2.8507 2.8507 2.8647 2.8647 7.0438 7.0438 8.3277 8.3277 8.4541 8.4541 8.9214 8.9214 8.9348 8.9348 9.7136 9.7136 9.7603 9.7603 9.8431 9.8431 10.0297 10.0298 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3040 ( 23047 PWs) bands (ev): -42.7741 -42.7741 -42.7362 -42.7362 -21.8530 -21.8530 -21.8451 -21.8451 -21.4369 -21.4369 -21.3762 -21.3762 -21.3288 -21.3288 -21.0381 -21.0381 -14.4218 -14.4218 -14.4148 -14.4148 -10.0134 -10.0134 -9.7191 -9.7191 -9.7052 -9.7052 -9.6284 -9.6284 -9.6254 -9.6254 -9.6078 -9.6078 -3.2242 -3.2242 -3.1946 -3.1946 -1.8577 -1.8577 -1.8079 -1.8079 -1.7877 -1.7877 -1.7504 -1.7504 0.7679 0.7679 0.8310 0.8310 1.1025 1.1025 1.3029 1.3029 1.4201 1.4201 1.4406 1.4406 1.6075 1.6075 1.6379 1.6379 1.6858 1.6858 1.8470 1.8470 2.0528 2.0528 2.1493 2.1493 2.2604 2.2604 2.3256 2.3256 2.5242 2.5242 2.6027 2.6027 2.7263 2.7263 2.7538 2.7538 7.4728 7.4728 8.3670 8.3670 8.4631 8.4631 8.7410 8.7410 8.7650 8.7650 9.5738 9.5738 9.7119 9.7119 9.7871 9.7871 10.0419 10.0419 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.6079 ( 23088 PWs) bands (ev): -42.7553 -42.7553 -42.7551 -42.7551 -21.8409 -21.8409 -21.8408 -21.8408 -21.4067 -21.4067 -21.4066 -21.4066 -21.1944 -21.1944 -21.1943 -21.1943 -14.4168 -14.4168 -14.4168 -14.4168 -9.8250 -9.8250 -9.8245 -9.8245 -9.7079 -9.7079 -9.7058 -9.7058 -9.6266 -9.6266 -9.6240 -9.6240 -3.2147 -3.2147 -3.2082 -3.2082 -1.8530 -1.8530 -1.8267 -1.8267 -1.7816 -1.7816 -1.7689 -1.7689 0.9510 0.9510 0.9584 0.9584 1.1127 1.1127 1.1146 1.1146 1.3720 1.3720 1.4227 1.4227 1.6306 1.6306 1.6315 1.6315 1.8749 1.8749 1.8821 1.8821 1.9063 1.9063 1.9389 1.9389 2.4430 2.4430 2.4474 2.4474 2.5334 2.5334 2.5617 2.5617 2.7052 2.7052 2.7310 2.7310 8.4386 8.4386 8.4549 8.4549 8.5294 8.5294 8.5321 8.5321 8.5754 8.5754 8.5870 8.5870 9.7693 9.7693 9.7701 9.7701 9.9404 9.9405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3040 ( 23063 PWs) bands (ev): -42.7741 -42.7741 -42.7362 -42.7362 -21.8530 -21.8530 -21.8451 -21.8451 -21.4369 -21.4369 -21.3762 -21.3762 -21.3288 -21.3288 -21.0381 -21.0381 -14.4272 -14.4272 -14.4114 -14.4114 -10.0361 -10.0361 -9.7067 -9.7067 -9.6611 -9.6611 -9.6328 -9.6328 -9.6257 -9.6257 -9.6156 -9.6156 -3.2690 -3.2690 -3.2017 -3.2017 -1.9353 -1.9353 -1.8784 -1.8784 -1.8188 -1.8188 -1.7636 -1.7636 0.5973 0.5973 0.7427 0.7427 1.2556 1.2556 1.4076 1.4076 1.4456 1.4456 1.4923 1.4923 1.6068 1.6068 1.6678 1.6678 1.6882 1.6882 1.8858 1.8858 2.0310 2.0310 2.2877 2.2877 2.4008 2.4008 2.4350 2.4350 2.4596 2.4596 2.6931 2.6931 2.8480 2.8480 2.8679 2.8679 7.3863 7.3863 8.2563 8.2563 8.3587 8.3587 8.7268 8.7268 8.7438 8.7438 9.5513 9.5513 9.7030 9.7030 9.8249 9.8249 9.9169 9.9169 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 0.3011 0.3011 0.0002 0.0002 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 8.2449 ev ! total energy = -483.73470817 Ry Harris-Foulkes estimate = -483.73470817 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.31113695 Ry hartree contribution = 128.99998558 Ry xc contribution = -113.23551725 Ry ewald contribution = -299.18773754 Ry smearing contrib. (-TS) = -0.00030201 Ry convergence has been achieved in 10 iterations Writing output data file CsScCl3.save init_run : 3.14s CPU 3.33s WALL ( 1 calls) electrons : 117.87s CPU 121.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.35s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 102.14s CPU 104.23s WALL ( 11 calls) sum_band : 12.13s CPU 12.86s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.14s WALL ( 11 calls) newd : 3.52s CPU 4.22s WALL ( 11 calls) mix_rho : 0.11s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.41s WALL ( 299 calls) cegterg : 95.29s CPU 97.17s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.38s WALL ( 143 calls) addusdens : 0.78s CPU 1.39s WALL ( 11 calls) Called by *egterg: h_psi : 56.75s CPU 57.51s WALL ( 1030 calls) s_psi : 4.66s CPU 4.68s WALL ( 1030 calls) g_psi : 0.12s CPU 0.12s WALL ( 874 calls) cdiaghg : 23.90s CPU 23.91s WALL ( 1004 calls) cegterg:over : 4.66s CPU 4.68s WALL ( 874 calls) cegterg:upda : 4.30s CPU 4.36s WALL ( 874 calls) cegterg:last : 1.06s CPU 1.07s WALL ( 143 calls) cdiaghg:chol : 1.11s CPU 1.09s WALL ( 1004 calls) cdiaghg:inve : 0.84s CPU 0.81s WALL ( 1004 calls) cdiaghg:para : 1.58s CPU 1.62s WALL ( 2008 calls) Called by h_psi: h_psi:vloc : 44.32s CPU 45.12s WALL ( 1030 calls) h_psi:vnl : 12.26s CPU 12.25s WALL ( 1030 calls) add_vuspsi : 6.67s CPU 6.71s WALL ( 1030 calls) General routines calbec : 7.26s CPU 7.21s WALL ( 1173 calls) fft : 0.42s CPU 0.43s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 48.97s CPU 49.71s WALL ( 199996 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 28.04s CPU 28.51s WALL ( 200419 calls) PWSCF : 2m 7.67s CPU 2m14.03s WALL This run was terminated on: 6:36:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=