Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:56 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 170 170 44 14286 14286 1916 Max 171 171 45 14291 14291 1923 Sum 6125 6125 1605 514359 514359 69089 bravais-lattice index = 14 lattice parameter (alat) = 13.5021 a.u. unit-cell volume = 5320.4066 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 13.502092 celldm(2)= 1.318824 celldm(3)= 1.638908 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 1.318824 0.000000 ) a(3) = ( 0.000000 0.000000 1.638908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.758251 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610162 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6594122 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194542 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6594122 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194542 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6594122 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8194542 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6594122 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8194542 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2033874), wk = 0.0740741 k( 3) = ( 0.0000000 0.2527504 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2527504 0.2033874), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2033874), wk = 0.1481481 k( 7) = ( 0.3333333 0.2527504 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2527504 0.2033874), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 514359 G-vectors FFT dimensions: ( 80, 108, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.86 Mb ( 3598, 216) NL pseudopotentials 25.47 Mb ( 1799, 928) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.11 Mb ( 14288) G-vector shells 0.05 Mb ( 6919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 47.43 Mb ( 3598, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 6.12 Mb ( 928, 2, 216) Arrays for rho mixing 4.22 Mb ( 34560, 8) Initial potential from superposition of free atoms starting charge 179.84499, renormalised to 180.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 20.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.81E-04, avg # of iterations = 2.1 total cpu time spent up to now is 111.2 secs total energy = -957.20860325 Ry Harris-Foulkes estimate = -958.28076164 Ry estimated scf accuracy < 1.60221678 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 4.1 total cpu time spent up to now is 169.6 secs total energy = -953.98461941 Ry Harris-Foulkes estimate = -961.82327515 Ry estimated scf accuracy < 44.11257365 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 3.5 total cpu time spent up to now is 222.9 secs total energy = -957.97147236 Ry Harris-Foulkes estimate = -958.10613671 Ry estimated scf accuracy < 0.74358159 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 264.6 secs total energy = -957.99927591 Ry Harris-Foulkes estimate = -958.04567312 Ry estimated scf accuracy < 0.21066978 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.17E-04, avg # of iterations = 5.1 total cpu time spent up to now is 309.4 secs total energy = -958.01422463 Ry Harris-Foulkes estimate = -958.02616743 Ry estimated scf accuracy < 0.05958549 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.31E-05, avg # of iterations = 10.9 total cpu time spent up to now is 366.1 secs total energy = -958.02054952 Ry Harris-Foulkes estimate = -958.02132415 Ry estimated scf accuracy < 0.00270387 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 12.4 total cpu time spent up to now is 434.9 secs total energy = -958.02102723 Ry Harris-Foulkes estimate = -958.02113331 Ry estimated scf accuracy < 0.00030719 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.1 total cpu time spent up to now is 480.9 secs total energy = -958.02104665 Ry Harris-Foulkes estimate = -958.02115067 Ry estimated scf accuracy < 0.00029216 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 1.1 total cpu time spent up to now is 520.8 secs total energy = -958.02109944 Ry Harris-Foulkes estimate = -958.02111902 Ry estimated scf accuracy < 0.00006084 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 1.6 total cpu time spent up to now is 561.4 secs total energy = -958.02110912 Ry Harris-Foulkes estimate = -958.02110963 Ry estimated scf accuracy < 0.00000115 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-10, avg # of iterations = 4.0 total cpu time spent up to now is 628.2 secs total energy = -958.02111023 Ry Harris-Foulkes estimate = -958.02111031 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 676.2 secs total energy = -958.02111027 Ry Harris-Foulkes estimate = -958.02111028 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 720.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 64255 PWs) bands (ev): -16.8473 -16.8473 -16.8412 -16.8412 -16.8403 -16.8403 -16.8390 -16.8390 -12.7073 -12.7073 -12.6592 -12.6592 -12.6399 -12.6399 -12.5995 -12.5995 -12.3782 -12.3782 -12.3734 -12.3734 -12.3180 -12.3180 -12.3172 -12.3172 -12.2681 -12.2681 -12.2469 -12.2469 -12.2021 -12.2021 -12.1831 -12.1831 -12.0985 -12.0985 -12.0925 -12.0925 -12.0840 -12.0840 -12.0691 -12.0691 -5.6368 -5.6368 -5.6347 -5.6347 -5.6270 -5.6270 -5.6152 -5.6152 -4.2715 -4.2715 -4.2651 -4.2651 -4.2391 -4.2391 -4.2224 -4.2224 -4.2170 -4.2170 -4.2150 -4.2150 -4.1813 -4.1813 -4.1723 -4.1723 -2.5277 -2.5277 -2.4888 -2.4888 -2.2104 -2.2104 -2.1919 -2.1919 -1.6813 -1.6813 -1.6747 -1.6747 -1.5064 -1.5064 -1.4791 -1.4791 -1.4299 -1.4299 -1.4216 -1.4216 -1.4000 -1.4000 -1.3927 -1.3927 -1.3774 -1.3774 -1.3210 -1.3210 -1.3004 -1.3004 -1.2909 -1.2909 -1.2429 -1.2429 -1.0713 -1.0713 -1.0433 -1.0433 -1.0314 -1.0314 -0.9909 -0.9909 -0.9418 -0.9418 -0.9377 -0.9377 -0.9188 -0.9188 -0.9172 -0.9172 -0.8019 -0.8019 -0.7914 -0.7914 -0.7537 -0.7537 -0.6851 -0.6851 -0.6695 -0.6695 -0.5992 -0.5992 -0.5113 -0.5113 -0.4134 -0.4134 -0.4023 -0.4023 -0.2613 -0.2613 -0.2452 -0.2452 0.0324 0.0324 0.0385 0.0385 0.1258 0.1258 0.1319 0.1319 0.1708 0.1708 0.2961 0.2961 0.3161 0.3161 0.3634 0.3634 0.3695 0.3695 0.3997 0.3997 0.4232 0.4232 0.4471 0.4471 2.0654 2.0654 2.0919 2.0919 2.1141 2.1141 2.1260 2.1260 2.1409 2.1409 2.1565 2.1565 2.1719 2.1719 2.1985 2.1985 2.6248 2.6248 2.6562 2.6562 2.7002 2.7002 2.7382 2.7382 2.7828 2.7828 2.7917 2.7917 2.8511 2.8511 2.8847 2.8847 2.9049 2.9049 2.9213 2.9213 2.9563 2.9563 2.9709 2.9709 6.4789 6.4789 7.9373 7.9373 8.0083 8.0083 8.0294 8.0294 8.1565 8.1565 8.2003 8.2003 8.2468 8.2468 8.2892 8.2892 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9360 0.9360 0.5929 0.5929 0.0544 0.0544 0.0035 0.0035 0.0001 0.0001 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 0.0000 0.0000 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 0.2034 ( 64271 PWs) bands (ev): -16.8460 -16.8460 -16.8430 -16.8430 -16.8398 -16.8398 -16.8391 -16.8391 -12.7002 -12.7002 -12.6802 -12.6802 -12.6205 -12.6205 -12.6043 -12.6043 -12.3770 -12.3770 -12.3746 -12.3746 -12.3178 -12.3178 -12.3174 -12.3174 -12.2646 -12.2646 -12.2548 -12.2548 -12.1940 -12.1940 -12.1851 -12.1851 -12.1025 -12.1025 -12.0934 -12.0934 -12.0803 -12.0803 -12.0702 -12.0702 -5.6365 -5.6365 -5.6338 -5.6338 -5.6248 -5.6248 -5.6182 -5.6182 -4.2684 -4.2684 -4.2619 -4.2619 -4.2376 -4.2376 -4.2295 -4.2295 -4.2083 -4.2083 -4.2048 -4.2048 -4.1910 -4.1910 -4.1828 -4.1828 -2.5113 -2.5113 -2.4894 -2.4894 -2.2241 -2.2241 -2.2124 -2.2124 -1.6812 -1.6812 -1.6702 -1.6702 -1.5023 -1.5023 -1.4898 -1.4898 -1.4831 -1.4831 -1.4335 -1.4335 -1.3945 -1.3945 -1.3928 -1.3928 -1.3642 -1.3642 -1.3191 -1.3191 -1.2523 -1.2523 -1.2377 -1.2377 -1.2023 -1.2023 -1.1357 -1.1357 -1.0425 -1.0425 -1.0215 -1.0215 -1.0133 -1.0133 -0.9606 -0.9606 -0.9001 -0.9001 -0.8917 -0.8917 -0.8847 -0.8847 -0.8228 -0.8228 -0.7902 -0.7902 -0.7639 -0.7639 -0.7510 -0.7510 -0.7197 -0.7197 -0.5315 -0.5315 -0.4610 -0.4610 -0.4496 -0.4496 -0.3625 -0.3625 -0.3090 -0.3090 -0.2870 -0.2870 0.0609 0.0609 0.0921 0.0921 0.1160 0.1160 0.1715 0.1715 0.2163 0.2163 0.2384 0.2384 0.2594 0.2594 0.3341 0.3341 0.3749 0.3749 0.3988 0.3988 0.4327 0.4327 0.4511 0.4511 2.0719 2.0719 2.0936 2.0936 2.1125 2.1125 2.1254 2.1254 2.1402 2.1402 2.1573 2.1573 2.1825 2.1825 2.1978 2.1978 2.6393 2.6393 2.6484 2.6484 2.7138 2.7138 2.7243 2.7243 2.7645 2.7645 2.7672 2.7672 2.8717 2.8717 2.8909 2.8909 2.8970 2.8970 2.9088 2.9088 2.9612 2.9612 2.9691 2.9691 6.7495 6.7495 7.3950 7.3950 8.0672 8.0672 8.1223 8.1223 8.1776 8.1776 8.2104 8.2104 8.2371 8.2371 8.3215 8.3215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8344 0.8344 0.7215 0.7215 0.0207 0.0207 0.0097 0.0097 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528-0.0000 ( 64327 PWs) bands (ev): -16.8457 -16.8457 -16.8424 -16.8424 -16.8405 -16.8405 -16.8392 -16.8392 -12.6910 -12.6910 -12.6636 -12.6636 -12.6403 -12.6403 -12.6248 -12.6248 -12.3769 -12.3769 -12.3745 -12.3745 -12.3179 -12.3179 -12.3175 -12.3175 -12.2446 -12.2446 -12.2297 -12.2297 -12.2187 -12.2187 -12.1916 -12.1916 -12.1018 -12.1018 -12.0993 -12.0993 -12.0750 -12.0750 -12.0688 -12.0688 -5.6371 -5.6371 -5.6339 -5.6339 -5.6258 -5.6258 -5.6187 -5.6187 -4.2699 -4.2699 -4.2557 -4.2557 -4.2517 -4.2517 -4.2306 -4.2306 -4.2089 -4.2089 -4.2056 -4.2056 -4.1875 -4.1875 -4.1819 -4.1819 -2.4646 -2.4646 -2.4250 -2.4250 -2.3140 -2.3140 -2.2818 -2.2818 -1.6170 -1.6170 -1.5571 -1.5571 -1.5097 -1.5097 -1.4949 -1.4949 -1.4818 -1.4818 -1.4165 -1.4165 -1.4044 -1.4044 -1.4003 -1.4003 -1.3852 -1.3852 -1.3718 -1.3718 -1.2826 -1.2826 -1.2774 -1.2774 -1.1649 -1.1649 -1.0906 -1.0906 -1.0655 -1.0655 -1.0293 -1.0293 -0.9717 -0.9717 -0.9417 -0.9417 -0.9186 -0.9186 -0.9100 -0.9100 -0.8979 -0.8979 -0.8535 -0.8535 -0.7744 -0.7744 -0.7403 -0.7403 -0.7274 -0.7274 -0.6931 -0.6931 -0.5777 -0.5777 -0.5525 -0.5525 -0.3751 -0.3751 -0.3591 -0.3591 -0.3455 -0.3455 -0.3052 -0.3052 -0.0895 -0.0895 0.1070 0.1070 0.1581 0.1581 0.1779 0.1779 0.1920 0.1920 0.3098 0.3098 0.3323 0.3323 0.3518 0.3518 0.3668 0.3668 0.3799 0.3799 0.4028 0.4028 0.4741 0.4741 2.0596 2.0596 2.0942 2.0942 2.1094 2.1094 2.1206 2.1206 2.1682 2.1682 2.1786 2.1786 2.2015 2.2015 2.2078 2.2078 2.6194 2.6194 2.6414 2.6414 2.6642 2.6642 2.6944 2.6944 2.8038 2.8038 2.8265 2.8265 2.8420 2.8420 2.8821 2.8821 2.8986 2.8986 2.9314 2.9314 2.9372 2.9372 2.9643 2.9643 6.8830 6.8830 7.6955 7.6955 7.8862 7.8862 8.0116 8.0116 8.1133 8.1133 8.1672 8.1672 8.2719 8.2719 8.3605 8.3611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9563 0.9563 0.8128 0.8128 0.4472 0.4472 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528 0.2034 ( 64294 PWs) bands (ev): -16.8447 -16.8447 -16.8426 -16.8426 -16.8408 -16.8408 -16.8397 -16.8397 -12.6857 -12.6857 -12.6728 -12.6728 -12.6344 -12.6344 -12.6273 -12.6273 -12.3763 -12.3763 -12.3751 -12.3751 -12.3178 -12.3178 -12.3176 -12.3176 -12.2422 -12.2422 -12.2363 -12.2363 -12.2081 -12.2081 -12.1961 -12.1961 -12.1015 -12.1015 -12.0967 -12.0967 -12.0768 -12.0768 -12.0715 -12.0715 -5.6349 -5.6349 -5.6314 -5.6314 -5.6269 -5.6269 -5.6217 -5.6217 -4.2621 -4.2621 -4.2533 -4.2533 -4.2460 -4.2460 -4.2334 -4.2334 -4.2078 -4.2078 -4.2042 -4.2042 -4.1946 -4.1946 -4.1906 -4.1906 -2.4549 -2.4549 -2.4325 -2.4325 -2.3153 -2.3153 -2.2965 -2.2965 -1.6162 -1.6162 -1.5818 -1.5818 -1.5242 -1.5242 -1.4919 -1.4919 -1.4863 -1.4863 -1.4710 -1.4710 -1.3964 -1.3964 -1.3951 -1.3951 -1.3436 -1.3436 -1.3168 -1.3168 -1.2570 -1.2570 -1.2483 -1.2483 -1.1597 -1.1597 -1.1181 -1.1181 -1.0589 -1.0589 -1.0425 -1.0425 -0.9860 -0.9860 -0.9580 -0.9580 -0.9129 -0.9129 -0.8902 -0.8902 -0.8637 -0.8637 -0.8404 -0.8404 -0.8129 -0.8129 -0.7640 -0.7640 -0.7439 -0.7439 -0.7089 -0.7089 -0.5277 -0.5277 -0.5098 -0.5098 -0.4148 -0.4148 -0.3841 -0.3841 -0.3457 -0.3457 -0.3306 -0.3306 -0.0413 -0.0413 0.0630 0.0630 0.1918 0.1918 0.2038 0.2038 0.2346 0.2346 0.2650 0.2650 0.2934 0.2934 0.3382 0.3382 0.3726 0.3726 0.3776 0.3776 0.4201 0.4201 0.4605 0.4605 2.0715 2.0715 2.0941 2.0941 2.1100 2.1100 2.1219 2.1219 2.1795 2.1795 2.1843 2.1843 2.1948 2.1948 2.2022 2.2022 2.6226 2.6226 2.6348 2.6348 2.6481 2.6481 2.6650 2.6650 2.8075 2.8075 2.8224 2.8224 2.8677 2.8677 2.8880 2.8880 2.9044 2.9044 2.9194 2.9194 2.9467 2.9467 2.9590 2.9590 7.1002 7.1002 7.5667 7.5667 7.8870 7.8870 7.9770 7.9770 8.1746 8.1746 8.2050 8.2050 8.2485 8.2485 8.2847 8.2848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9452 0.9452 0.8757 0.8757 0.7254 0.7254 0.4334 0.4334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 64364 PWs) bands (ev): -16.8452 -16.8452 -16.8417 -16.8417 -16.8404 -16.8404 -16.8393 -16.8393 -12.6577 -12.6577 -12.6067 -12.6067 -12.5919 -12.5919 -12.5847 -12.5847 -12.4312 -12.4312 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0.0723 0.0723 0.1202 0.1202 0.1849 0.1849 0.1990 0.1990 0.2348 0.2348 0.2490 0.2490 0.3107 0.3107 0.3442 0.3442 0.3576 0.3576 0.4163 0.4163 2.0230 2.0230 2.0801 2.0801 2.1355 2.1355 2.1550 2.1550 2.1640 2.1640 2.1936 2.1936 2.2072 2.2072 2.2289 2.2289 2.6469 2.6469 2.6511 2.6511 2.6556 2.6556 2.7007 2.7007 2.7656 2.7656 2.7825 2.7825 2.7991 2.7991 2.8338 2.8338 2.8450 2.8450 2.8487 2.8487 2.8565 2.8565 2.8898 2.8898 7.1282 7.1282 7.9617 7.9617 8.0361 8.0361 8.1048 8.1048 8.2538 8.2538 8.3190 8.3190 8.3639 8.3639 8.4268 8.4268 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7425 0.7425 0.6804 0.6804 0.6039 0.6039 0.0523 0.0523 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2034 ( 64296 PWs) bands (ev): -16.8441 -16.8441 -16.8417 -16.8417 -16.8410 -16.8410 -16.8398 -16.8398 -12.6493 -12.6493 -12.6273 -12.6273 -12.5818 -12.5818 -12.5815 -12.5815 -12.4356 -12.4356 -12.4333 -12.4333 -12.3977 -12.3977 -12.3814 -12.3814 -12.2172 -12.2172 -12.2159 -12.2159 -12.1947 -12.1947 -12.1880 -12.1880 -12.1009 -12.1009 -12.0906 -12.0906 -12.0885 -12.0885 -12.0780 -12.0780 -5.6330 -5.6330 -5.6254 -5.6254 -5.6222 -5.6222 -5.6179 -5.6179 -4.2579 -4.2579 -4.2406 -4.2406 -4.2380 -4.2380 -4.2247 -4.2247 -4.2068 -4.2068 -4.1975 -4.1975 -4.1841 -4.1841 -4.1770 -4.1770 -2.3358 -2.3358 -2.3168 -2.3168 -2.1006 -2.1006 -2.0713 -2.0713 -1.8857 -1.8857 -1.8367 -1.8367 -1.6675 -1.6675 -1.6470 -1.6470 -1.4461 -1.4461 -1.4298 -1.4298 -1.4116 -1.4116 -1.4041 -1.4041 -1.3153 -1.3153 -1.2926 -1.2926 -1.2593 -1.2593 -1.2567 -1.2567 -1.1134 -1.1134 -1.0463 -1.0463 -0.9926 -0.9926 -0.9819 -0.9819 -0.9518 -0.9518 -0.9286 -0.9286 -0.8678 -0.8678 -0.8390 -0.8390 -0.8320 -0.8320 -0.7998 -0.7998 -0.7884 -0.7884 -0.7698 -0.7698 -0.7320 -0.7320 -0.7171 -0.7171 -0.6794 -0.6794 -0.5784 -0.5784 -0.4100 -0.4100 -0.3260 -0.3260 -0.2991 -0.2991 -0.2424 -0.2424 -0.0013 -0.0013 0.0529 0.0529 0.1131 0.1131 0.1503 0.1503 0.1588 0.1588 0.1794 0.1794 0.2155 0.2155 0.2417 0.2417 0.2996 0.2996 0.3236 0.3236 0.3723 0.3723 0.3801 0.3801 2.0426 2.0426 2.0903 2.0903 2.0992 2.0992 2.1316 2.1316 2.1966 2.1966 2.1983 2.1983 2.2084 2.2084 2.2244 2.2244 2.6473 2.6473 2.6537 2.6537 2.6596 2.6596 2.6782 2.6782 2.7636 2.7636 2.7863 2.7863 2.8097 2.8097 2.8253 2.8253 2.8451 2.8451 2.8542 2.8542 2.8663 2.8663 2.8831 2.8831 7.3188 7.3188 7.7651 7.7651 8.0164 8.0164 8.1331 8.1331 8.2208 8.2208 8.2452 8.2452 8.4107 8.4107 8.4384 8.4384 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7377 0.7377 0.6370 0.6370 0.5316 0.5316 0.2251 0.2251 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2528-0.0000 ( 64294 PWs) bands (ev): -16.8444 -16.8444 -16.8426 -16.8426 -16.8401 -16.8401 -16.8395 -16.8395 -12.6467 -12.6467 -12.6201 -12.6201 -12.5929 -12.5929 -12.5910 -12.5910 -12.4297 -12.4297 -12.4292 -12.4292 -12.4001 -12.4001 -12.3836 -12.3836 -12.2154 -12.2154 -12.2052 -12.2052 -12.2031 -12.2031 -12.1899 -12.1899 -12.1040 -12.1040 -12.1031 -12.1031 -12.0747 -12.0747 -12.0719 -12.0719 -5.6345 -5.6345 -5.6315 -5.6315 -5.6190 -5.6190 -5.6157 -5.6157 -4.2648 -4.2648 -4.2557 -4.2557 -4.2324 -4.2324 -4.2203 -4.2203 -4.2122 -4.2122 -4.2041 -4.2041 -4.1735 -4.1735 -4.1679 -4.1679 -2.2980 -2.2980 -2.2669 -2.2669 -2.1836 -2.1836 -2.1430 -2.1430 -1.8128 -1.8128 -1.7408 -1.7408 -1.7063 -1.7063 -1.6447 -1.6447 -1.4484 -1.4484 -1.4215 -1.4215 -1.4051 -1.4051 -1.3749 -1.3749 -1.3639 -1.3639 -1.3579 -1.3579 -1.2849 -1.2849 -1.2836 -1.2836 -1.0955 -1.0955 -1.0240 -1.0240 -0.9761 -0.9761 -0.9598 -0.9598 -0.9403 -0.9403 -0.9150 -0.9150 -0.8790 -0.8790 -0.8537 -0.8537 -0.8369 -0.8369 -0.8268 -0.8268 -0.7636 -0.7636 -0.7346 -0.7346 -0.7069 -0.7069 -0.6924 -0.6924 -0.6459 -0.6459 -0.5753 -0.5753 -0.4774 -0.4774 -0.4726 -0.4726 -0.2896 -0.2896 -0.2800 -0.2800 0.0166 0.0166 0.0281 0.0281 0.0751 0.0751 0.1179 0.1179 0.1736 0.1736 0.2138 0.2138 0.2317 0.2317 0.3000 0.3000 0.3102 0.3102 0.3251 0.3251 0.3963 0.3963 0.4048 0.4048 2.0396 2.0396 2.0730 2.0730 2.1493 2.1493 2.1644 2.1644 2.1882 2.1882 2.1952 2.1952 2.2178 2.2178 2.2370 2.2370 2.6487 2.6487 2.6586 2.6586 2.6756 2.6756 2.6928 2.6928 2.7374 2.7374 2.7461 2.7461 2.7527 2.7527 2.7956 2.7956 2.8588 2.8588 2.8781 2.8781 2.8834 2.8834 2.8909 2.8909 7.4385 7.4385 7.9679 7.9679 8.0218 8.0218 8.1384 8.1384 8.2320 8.2320 8.2595 8.2596 8.3303 8.3303 8.3779 8.3780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7172 0.7172 0.5505 0.5505 0.2596 0.2596 0.0901 0.0901 0.0037 0.0037 0.0020 0.0020 0.0012 0.0012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2528 0.2034 ( 64274 PWs) bands (ev): -16.8434 -16.8434 -16.8420 -16.8420 -16.8410 -16.8410 -16.8402 -16.8402 -12.6394 -12.6394 -12.6245 -12.6245 -12.5973 -12.5973 -12.5910 -12.5910 -12.4311 -12.4311 -12.4293 -12.4293 -12.3946 -12.3946 -12.3866 -12.3866 -12.2131 -12.2131 -12.2081 -12.2081 -12.1994 -12.1994 -12.1930 -12.1930 -12.0991 -12.0991 -12.0949 -12.0949 -12.0817 -12.0817 -12.0776 -12.0776 -5.6324 -5.6324 -5.6287 -5.6287 -5.6207 -5.6207 -5.6184 -5.6184 -4.2555 -4.2555 -4.2468 -4.2468 -4.2372 -4.2372 -4.2285 -4.2285 -4.2056 -4.2056 -4.1990 -4.1990 -4.1821 -4.1821 -4.1776 -4.1776 -2.2875 -2.2875 -2.2697 -2.2697 -2.1768 -2.1768 -2.1548 -2.1548 -1.8058 -1.8058 -1.7686 -1.7686 -1.7062 -1.7062 -1.6771 -1.6771 -1.4591 -1.4591 -1.4384 -1.4384 -1.4089 -1.4089 -1.3958 -1.3958 -1.3138 -1.3138 -1.2967 -1.2967 -1.2630 -1.2630 -1.2597 -1.2597 -1.0872 -1.0872 -1.0409 -1.0409 -1.0150 -1.0150 -0.9917 -0.9917 -0.9289 -0.9289 -0.9188 -0.9188 -0.8661 -0.8661 -0.8471 -0.8471 -0.8274 -0.8274 -0.8080 -0.8080 -0.7821 -0.7821 -0.7572 -0.7572 -0.6930 -0.6930 -0.6848 -0.6848 -0.6512 -0.6512 -0.6117 -0.6117 -0.4294 -0.4294 -0.4149 -0.4149 -0.3173 -0.3173 -0.3084 -0.3084 0.0171 0.0171 0.0437 0.0437 0.0787 0.0787 0.1282 0.1282 0.1583 0.1583 0.1979 0.1979 0.2404 0.2404 0.2729 0.2729 0.3256 0.3256 0.3434 0.3434 0.3713 0.3713 0.3904 0.3904 2.0567 2.0567 2.0809 2.0809 2.1264 2.1264 2.1444 2.1444 2.1950 2.1950 2.1975 2.1975 2.2248 2.2248 2.2337 2.2337 2.6481 2.6481 2.6552 2.6552 2.6781 2.6781 2.6879 2.6879 2.7382 2.7382 2.7466 2.7466 2.7804 2.7804 2.7940 2.7940 2.8536 2.8536 2.8632 2.8632 2.8886 2.8886 2.8931 2.8931 7.5794 7.5794 7.8533 7.8533 8.0603 8.0603 8.1120 8.1120 8.2650 8.2650 8.2764 8.2764 8.3368 8.3368 8.3970 8.3971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7260 0.7260 0.6113 0.6113 0.2253 0.2253 0.1243 0.1243 0.0035 0.0035 0.0019 0.0019 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6613 ev ! total energy = -958.02111027 Ry Harris-Foulkes estimate = -958.02111027 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -277.58829682 Ry hartree contribution = 223.14402854 Ry xc contribution = -320.88942650 Ry ewald contribution = -582.68336213 Ry smearing contrib. (-TS) = -0.00405336 Ry convergence has been achieved in 13 iterations Writing output data file CsFeCl4.save init_run : 24.04s CPU 18.37s WALL ( 1 calls) electrons : 923.21s CPU 700.12s WALL ( 1 calls) Called by init_run: wfcinit : 19.92s CPU 15.26s WALL ( 1 calls) potinit : 0.40s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 691.29s CPU 570.22s WALL ( 14 calls) sum_band : 205.14s CPU 109.74s WALL ( 14 calls) v_of_rho : 0.83s CPU 0.45s WALL ( 14 calls) v_h : 0.05s CPU 0.03s WALL ( 14 calls) v_xc : 0.78s CPU 0.42s WALL ( 14 calls) newd : 25.92s CPU 19.64s WALL ( 14 calls) mix_rho : 0.96s CPU 0.51s WALL ( 14 calls) Called by c_bands: init_us_2 : 8.60s CPU 4.54s WALL ( 232 calls) cegterg : 592.72s CPU 504.02s WALL ( 112 calls) Called by sum_band: sum_band:bec : 10.03s CPU 5.48s WALL ( 112 calls) addusdens : 14.39s CPU 9.19s WALL ( 14 calls) Called by *egterg: h_psi : 389.46s CPU 291.50s WALL ( 585 calls) s_psi : 63.25s CPU 63.21s WALL ( 585 calls) g_psi : 1.30s CPU 1.31s WALL ( 465 calls) cdiaghg : 48.04s CPU 48.86s WALL ( 569 calls) cegterg:over : 35.43s CPU 35.42s WALL ( 465 calls) cegterg:upda : 37.11s CPU 39.45s WALL ( 465 calls) cegterg:last : 12.22s CPU 12.24s WALL ( 112 calls) cdiaghg:chol : 3.17s CPU 3.29s WALL ( 569 calls) cdiaghg:inve : 2.40s CPU 2.45s WALL ( 569 calls) cdiaghg:para : 4.71s CPU 4.72s WALL ( 1138 calls) Called by h_psi: h_psi:vloc : 258.98s CPU 160.97s WALL ( 585 calls) h_psi:vnl : 127.64s CPU 127.78s WALL ( 585 calls) add_vuspsi : 63.86s CPU 63.93s WALL ( 585 calls) General routines calbec : 132.72s CPU 101.68s WALL ( 697 calls) fft : 3.11s CPU 1.61s WALL ( 268 calls) fftw : 334.10s CPU 193.18s WALL ( 289992 calls) Parallel routines fft_scatter : 84.66s CPU 63.50s WALL ( 290260 calls) PWSCF : 16m 3.25s CPU 12m30.25s WALL This run was terminated on: 0:41:26 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=