Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:40:23 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 61 16 2703 2703 380 Max 62 62 17 2709 2709 387 Sum 4429 4429 1201 194801 194801 27581 bravais-lattice index = 14 lattice parameter (alat) = 14.1721 a.u. unit-cell volume = 2012.7572 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 14.172141 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 194801 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 684, 154) NL pseudopotentials 1.65 Mb ( 342, 316) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2707) G-vector shells 0.01 Mb ( 874) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.43 Mb ( 684, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.49 Mb ( 316, 2, 154) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 127.99057, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 32.6 secs total energy = -1107.64436479 Ry Harris-Foulkes estimate = -1116.33983928 Ry estimated scf accuracy < 10.24561928 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-03, avg # of iterations = 4.2 total cpu time spent up to now is 65.7 secs total energy = -1098.66889890 Ry Harris-Foulkes estimate = -1148.07308343 Ry estimated scf accuracy < 255.46600438 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-03, avg # of iterations = 4.0 total cpu time spent up to now is 95.2 secs total energy = -1111.45609383 Ry Harris-Foulkes estimate = -1118.38182773 Ry estimated scf accuracy < 31.42053530 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-03, avg # of iterations = 2.9 total cpu time spent up to now is 115.5 secs total energy = -1114.78324525 Ry Harris-Foulkes estimate = -1115.01333586 Ry estimated scf accuracy < 1.70556278 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.6 total cpu time spent up to now is 132.8 secs total energy = -1114.78354963 Ry Harris-Foulkes estimate = -1114.86989498 Ry estimated scf accuracy < 0.60640056 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 3.4 total cpu time spent up to now is 151.8 secs total energy = -1114.72228230 Ry Harris-Foulkes estimate = -1114.95641387 Ry estimated scf accuracy < 5.64993400 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 1.9 total cpu time spent up to now is 168.7 secs total energy = -1114.79346097 Ry Harris-Foulkes estimate = -1114.83516191 Ry estimated scf accuracy < 0.55733872 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 185.5 secs total energy = -1114.79385598 Ry Harris-Foulkes estimate = -1114.81332849 Ry estimated scf accuracy < 0.21617291 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 202.5 secs total energy = -1114.79265206 Ry Harris-Foulkes estimate = -1114.80070714 Ry estimated scf accuracy < 0.03608423 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 4.6 total cpu time spent up to now is 223.3 secs total energy = -1114.79846766 Ry Harris-Foulkes estimate = -1114.79992051 Ry estimated scf accuracy < 0.00974236 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-06, avg # of iterations = 1.5 total cpu time spent up to now is 241.4 secs total energy = -1114.79845347 Ry Harris-Foulkes estimate = -1114.79901253 Ry estimated scf accuracy < 0.00503055 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 2.4 total cpu time spent up to now is 259.3 secs total energy = -1114.79868822 Ry Harris-Foulkes estimate = -1114.79878237 Ry estimated scf accuracy < 0.00074877 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 4.1 total cpu time spent up to now is 279.3 secs total energy = -1114.79877177 Ry Harris-Foulkes estimate = -1114.79878456 Ry estimated scf accuracy < 0.00015387 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 1.8 total cpu time spent up to now is 299.3 secs total energy = -1114.79877498 Ry Harris-Foulkes estimate = -1114.79877901 Ry estimated scf accuracy < 0.00007627 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 318.3 secs total energy = -1114.79877682 Ry Harris-Foulkes estimate = -1114.79877731 Ry estimated scf accuracy < 0.00000328 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 4.4 total cpu time spent up to now is 340.8 secs total energy = -1114.79877727 Ry Harris-Foulkes estimate = -1114.79877742 Ry estimated scf accuracy < 0.00000146 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 358.1 secs total energy = -1114.79877731 Ry Harris-Foulkes estimate = -1114.79877736 Ry estimated scf accuracy < 0.00000058 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 1.3 total cpu time spent up to now is 377.0 secs total energy = -1114.79877733 Ry Harris-Foulkes estimate = -1114.79877733 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 4.0 total cpu time spent up to now is 400.1 secs total energy = -1114.79877734 Ry Harris-Foulkes estimate = -1114.79877734 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 1.0 total cpu time spent up to now is 418.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24309 PWs) bands (ev): -63.0974 -63.0974 -63.0915 -63.0915 -63.0915 -63.0915 -63.0915 -63.0915 -35.1600 -35.1600 -35.1600 -35.1600 -35.1598 -35.1598 -35.1559 -35.1559 -34.2051 -34.2051 -34.2051 -34.2051 -34.2003 -34.2003 -34.2003 -34.2003 -34.1653 -34.1653 -34.1606 -34.1606 -34.1535 -34.1535 -34.1535 -34.1535 -7.2861 -7.2861 -7.2861 -7.2861 -6.6074 -6.6074 -6.3854 -6.3854 -6.3854 -6.3854 -6.1156 -6.1156 -4.9953 -4.9953 -4.5834 -4.5834 -4.5834 -4.5834 -4.5806 -4.5806 -4.4166 -4.4166 -4.4166 -4.4166 -4.3787 -4.3787 0.8947 0.8947 2.3713 2.3713 2.6232 2.6232 2.6232 2.6232 2.6323 2.6323 3.6353 3.6353 3.6353 3.6353 4.8092 4.8092 4.8092 4.8092 4.8395 4.8395 4.9980 4.9980 4.9980 4.9980 5.3059 5.3059 5.3298 5.3298 5.3298 5.3298 5.4349 5.4349 5.5519 5.5519 5.5519 5.5519 6.0981 6.0981 6.1129 6.1129 6.1129 6.1129 6.2952 6.2952 6.2952 6.2952 6.4545 6.4545 6.4873 6.4873 6.4873 6.4873 6.9933 6.9933 7.4537 7.4537 7.4537 7.4537 7.6077 7.6077 7.8840 7.8840 7.8840 7.8840 8.0005 8.0005 8.0281 8.0281 8.0281 8.0281 8.3760 8.3760 8.3760 8.3760 8.3809 8.3809 8.4712 8.4712 8.5437 8.5437 8.5438 8.5438 9.4133 9.4133 10.4088 10.4088 10.5080 10.5080 10.5080 10.5080 10.5189 10.5189 10.5909 10.5909 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1197 0.1197 0.1197 0.1197 0.0865 0.0865 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 k = 0.0000 0.0000 0.3062 ( 24327 PWs) bands (ev): -63.0958 -63.0958 -63.0925 -63.0925 -63.0925 -63.0925 -63.0922 -63.0922 -35.1602 -35.1602 -35.1601 -35.1601 -35.1597 -35.1597 -35.1560 -35.1560 -34.2049 -34.2049 -34.2047 -34.2046 -34.2010 -34.2009 -34.2005 -34.2005 -34.1647 -34.1647 -34.1603 -34.1603 -34.1546 -34.1546 -34.1536 -34.1536 -7.2915 -7.2915 -7.2861 -7.2858 -6.6190 -6.6190 -6.3956 -6.3956 -6.3853 -6.3847 -5.9357 -5.9357 -5.0583 -5.0583 -4.6938 -4.6938 -4.5847 -4.5837 -4.5825 -4.5825 -4.5066 -4.5066 -4.4246 -4.4231 -4.3961 -4.3961 1.2258 1.2258 2.5486 2.5486 2.8393 2.8422 2.8488 2.8488 3.0617 3.0617 3.7070 3.7082 3.7195 3.7195 4.5122 4.5122 4.6565 4.6600 4.6731 4.6731 4.7004 4.7004 4.9851 5.0076 5.0076 5.0263 5.2089 5.2089 5.2306 5.2404 5.3330 5.3330 5.3966 5.4167 5.4210 5.4210 5.8402 5.8402 5.9241 5.9407 5.9973 5.9973 6.1537 6.1539 6.1539 6.2302 6.4108 6.4108 6.5690 6.5690 6.6094 6.6676 6.7451 6.7451 7.3777 7.3777 7.4638 7.4703 7.5439 7.5439 7.7308 7.7308 7.7627 7.7645 8.1576 8.1576 8.1986 8.2080 8.2090 8.2090 8.3734 8.3734 8.3854 8.3854 8.3858 8.3864 8.4465 8.4465 8.5553 8.5553 8.5950 8.6031 9.6420 9.6420 10.0286 10.0286 10.0372 10.0635 10.3079 10.3079 10.3351 10.3612 10.3612 10.3748 10.5293 10.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1417 0.1417 0.0636 0.0636 0.0618 0.0595 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 24320 PWs) bands (ev): -63.0944 -63.0944 -63.0931 -63.0931 -63.0927 -63.0927 -63.0927 -63.0927 -35.1602 -35.1602 -35.1601 -35.1601 -35.1593 -35.1593 -35.1563 -35.1563 -34.2048 -34.2048 -34.2039 -34.2039 -34.2017 -34.2017 -34.2005 -34.2005 -34.1639 -34.1639 -34.1596 -34.1596 -34.1560 -34.1560 -34.1536 -34.1536 -7.2967 -7.2967 -7.2859 -7.2859 -6.6278 -6.6278 -6.4011 -6.4011 -6.3845 -6.3845 -5.5910 -5.5910 -5.3779 -5.3779 -4.6751 -4.6751 -4.6443 -4.6443 -4.5848 -4.5848 -4.5832 -4.5832 -4.4314 -4.4314 -4.4042 -4.4042 1.6519 1.6519 2.7582 2.7582 3.2002 3.2002 3.2016 3.2016 3.6104 3.6104 3.6794 3.6794 3.7304 3.7304 4.1021 4.1021 4.4253 4.4253 4.4561 4.4561 4.6315 4.6315 4.8111 4.8111 4.9853 4.9853 4.9863 4.9863 5.0268 5.0268 5.0603 5.0603 5.2044 5.2044 5.2597 5.2597 5.3390 5.3390 5.9351 5.9351 5.9558 5.9558 5.9986 5.9986 6.1058 6.1058 6.3830 6.3830 6.5561 6.5561 6.7754 6.7754 6.8570 6.8570 7.1853 7.1853 7.2766 7.2766 7.8119 7.8119 7.8201 7.8201 7.9490 7.9490 8.0583 8.0583 8.2126 8.2126 8.2293 8.2293 8.3739 8.3739 8.4232 8.4232 8.4287 8.4287 8.4417 8.4417 8.6052 8.6052 8.6366 8.6366 9.5176 9.5176 9.7230 9.7230 9.7517 9.7517 10.0670 10.0670 10.1190 10.1190 10.1385 10.1385 10.4761 10.4761 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 0.9998 0.9998 0.1373 0.1373 0.0042 0.0042 0.0028 0.0028 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 24327 PWs) bands (ev): -63.0958 -63.0958 -63.0926 -63.0926 -63.0925 -63.0925 -63.0922 -63.0922 -35.1602 -35.1602 -35.1601 -35.1601 -35.1596 -35.1596 -35.1560 -35.1560 -34.2049 -34.2049 -34.2047 -34.2046 -34.2010 -34.2009 -34.2005 -34.2005 -34.1647 -34.1647 -34.1603 -34.1603 -34.1546 -34.1546 -34.1536 -34.1536 -7.2915 -7.2915 -7.2861 -7.2858 -6.6190 -6.6190 -6.3956 -6.3956 -6.3853 -6.3847 -5.9357 -5.9357 -5.0583 -5.0583 -4.6938 -4.6938 -4.5847 -4.5837 -4.5825 -4.5825 -4.5066 -4.5066 -4.4246 -4.4231 -4.3961 -4.3961 1.2258 1.2258 2.5486 2.5486 2.8393 2.8422 2.8488 2.8488 3.0617 3.0617 3.7070 3.7082 3.7195 3.7195 4.5122 4.5122 4.6565 4.6600 4.6731 4.6731 4.7004 4.7004 4.9851 5.0076 5.0076 5.0263 5.2089 5.2089 5.2306 5.2404 5.3330 5.3330 5.3966 5.4167 5.4210 5.4210 5.8402 5.8402 5.9241 5.9407 5.9973 5.9973 6.1537 6.1539 6.1539 6.2302 6.4108 6.4108 6.5690 6.5690 6.6094 6.6676 6.7451 6.7451 7.3777 7.3777 7.4638 7.4703 7.5439 7.5439 7.7308 7.7308 7.7627 7.7645 8.1576 8.1576 8.1986 8.2080 8.2090 8.2090 8.3734 8.3734 8.3854 8.3854 8.3858 8.3864 8.4465 8.4465 8.5553 8.5553 8.5950 8.6031 9.6420 9.6420 10.0286 10.0286 10.0372 10.0635 10.3079 10.3079 10.3351 10.3612 10.3612 10.3748 10.5293 10.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1417 0.1417 0.0637 0.0637 0.0618 0.0595 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 24309 PWs) bands (ev): -63.0945 -63.0945 -63.0931 -63.0931 -63.0923 -63.0923 -63.0923 -63.0923 -35.1602 -35.1602 -35.1600 -35.1600 -35.1596 -35.1596 -35.1560 -35.1560 -34.2047 -34.2047 -34.2045 -34.2045 -34.2009 -34.2009 -34.2008 -34.2008 -34.1643 -34.1643 -34.1604 -34.1604 -34.1543 -34.1543 -34.1540 -34.1540 -7.2933 -7.2933 -7.2857 -7.2857 -6.6216 -6.6216 -6.3965 -6.3965 -6.3857 -6.3857 -5.8800 -5.8800 -5.0194 -5.0194 -4.6860 -4.6860 -4.6456 -4.6456 -4.6302 -4.6302 -4.6206 -4.6206 -4.3805 -4.3805 -4.3594 -4.3594 1.3559 1.3559 2.6129 2.6129 2.9796 2.9796 3.0088 3.0088 3.0274 3.0274 3.7354 3.7354 3.8185 3.8185 4.2796 4.2796 4.7030 4.7030 4.7243 4.7243 4.7776 4.7776 4.9327 4.9327 4.9411 4.9411 4.9983 4.9983 5.0562 5.0562 5.3644 5.3644 5.4529 5.4529 5.4722 5.4722 5.6392 5.6392 5.8379 5.8379 6.0853 6.0853 6.1427 6.1427 6.2195 6.2195 6.3381 6.3381 6.4721 6.4721 6.4998 6.4998 6.7823 6.7823 7.1553 7.1553 7.2567 7.2567 7.6437 7.6437 7.8371 7.8371 7.8800 7.8800 7.9228 7.9228 8.2997 8.2997 8.3253 8.3253 8.3719 8.3719 8.3824 8.3824 8.3873 8.3873 8.4719 8.4719 8.6894 8.6894 8.7642 8.7642 9.4276 9.4276 9.8584 9.8584 9.8774 9.8774 9.9819 9.9819 10.4589 10.4589 10.4797 10.4797 10.4837 10.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9738 0.9738 0.8499 0.8499 0.1548 0.1548 0.0781 0.0781 0.0561 0.0561 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 k = 0.0000 0.2887-0.7144 ( 24331 PWs) bands (ev): -63.0945 -63.0945 -63.0936 -63.0936 -63.0930 -63.0930 -63.0926 -63.0926 -35.1603 -35.1602 -35.1602 -35.1601 -35.1591 -35.1590 -35.1565 -35.1565 -34.2047 -34.2046 -34.2040 -34.2039 -34.2017 -34.2016 -34.2008 -34.2008 -34.1638 -34.1631 -34.1606 -34.1594 -34.1561 -34.1555 -34.1541 -34.1540 -7.3033 -7.2933 -7.2857 -7.2850 -6.6470 -6.6106 -6.4083 -6.3941 -6.3864 -6.3847 -5.5600 -5.5473 -5.2232 -5.2141 -4.9201 -4.9112 -4.7459 -4.7431 -4.6339 -4.6333 -4.5275 -4.5254 -4.3820 -4.3818 -4.3680 -4.3506 1.8306 1.8474 2.8977 2.8990 3.1891 3.1987 3.3830 3.3871 3.4770 3.4982 3.7927 3.8129 3.8870 3.9003 3.9715 3.9941 4.3377 4.3514 4.4357 4.4454 4.5577 4.5983 4.7511 4.7767 4.7903 4.8604 4.9425 4.9918 5.0425 5.0457 5.0997 5.1209 5.1797 5.2045 5.3139 5.3274 5.4319 5.4461 5.7753 5.7933 5.8689 5.9008 5.9963 6.0127 6.1370 6.1574 6.3260 6.3337 6.3651 6.4194 6.4589 6.4694 6.7198 6.7240 6.8824 6.8842 7.0241 7.0331 7.8030 7.8086 7.9745 7.9798 7.9922 7.9922 8.1305 8.1374 8.2743 8.2748 8.2794 8.2864 8.3730 8.3832 8.4199 8.4313 8.4496 8.4568 8.6474 8.6617 8.7606 8.7664 8.8034 8.8072 9.3630 9.3649 9.5072 9.5080 9.5919 9.5928 9.9129 9.9172 9.9965 10.0022 10.0782 10.0941 10.1985 10.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9957 0.9940 0.9899 0.1444 0.0743 0.0054 0.0023 0.0006 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 k = 0.0000 0.2887-0.4082 ( 24326 PWs) bands (ev): -63.0947 -63.0947 -63.0930 -63.0930 -63.0928 -63.0928 -63.0928 -63.0928 -35.1602 -35.1602 -35.1602 -35.1600 -35.1593 -35.1592 -35.1563 -35.1563 -34.2048 -34.2047 -34.2041 -34.2040 -34.2016 -34.2015 -34.2007 -34.2006 -34.1641 -34.1635 -34.1605 -34.1595 -34.1558 -34.1553 -34.1538 -34.1538 -7.3019 -7.2915 -7.2856 -7.2854 -6.6456 -6.6078 -6.4077 -6.3938 -6.3852 -6.3850 -5.6901 -5.6757 -5.1467 -5.1454 -4.9105 -4.8930 -4.6548 -4.6505 -4.5920 -4.5913 -4.5533 -4.5497 -4.4138 -4.4091 -4.3682 -4.3443 1.6404 1.6549 2.7924 2.7960 3.0963 3.1008 3.3343 3.3426 3.3896 3.3971 3.7757 3.7904 3.7960 3.8004 3.8767 3.8906 4.4136 4.4345 4.5092 4.5138 4.6814 4.6843 4.8748 4.8986 4.9519 4.9674 5.0401 5.0416 5.0973 5.1284 5.1863 5.2072 5.2704 5.2722 5.2970 5.3143 5.5456 5.5626 5.6871 5.7193 5.8688 5.9188 6.1218 6.1343 6.1778 6.2119 6.2670 6.3280 6.3995 6.4156 6.5072 6.5415 6.7173 6.7735 6.8362 6.8602 7.2594 7.2787 7.8136 7.8227 7.8967 7.9013 8.0266 8.0404 8.0895 8.0973 8.1756 8.1849 8.2534 8.2536 8.3737 8.3894 8.4031 8.4060 8.4129 8.4263 8.5801 8.5833 8.6301 8.6384 8.7941 8.8048 9.5859 9.5876 9.7484 9.7576 9.7626 9.7721 9.9143 9.9146 9.9972 10.0141 10.1374 10.1494 10.1792 10.1896 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 0.9991 0.9991 0.1384 0.0483 0.0183 0.0148 0.0089 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 24320 PWs) bands (ev): -63.0944 -63.0944 -63.0931 -63.0931 -63.0927 -63.0927 -63.0927 -63.0927 -35.1602 -35.1602 -35.1601 -35.1601 -35.1592 -35.1592 -35.1563 -35.1563 -34.2048 -34.2048 -34.2039 -34.2039 -34.2017 -34.2017 -34.2006 -34.2006 -34.1639 -34.1639 -34.1596 -34.1596 -34.1560 -34.1560 -34.1536 -34.1536 -7.2967 -7.2967 -7.2859 -7.2859 -6.6278 -6.6278 -6.4011 -6.4011 -6.3845 -6.3845 -5.5910 -5.5910 -5.3779 -5.3779 -4.6751 -4.6751 -4.6443 -4.6443 -4.5848 -4.5848 -4.5832 -4.5832 -4.4314 -4.4314 -4.4042 -4.4042 1.6519 1.6519 2.7582 2.7582 3.2002 3.2002 3.2016 3.2016 3.6104 3.6104 3.6794 3.6794 3.7304 3.7304 4.1021 4.1021 4.4253 4.4253 4.4561 4.4561 4.6315 4.6315 4.8111 4.8111 4.9853 4.9853 4.9863 4.9863 5.0268 5.0268 5.0603 5.0603 5.2044 5.2044 5.2597 5.2597 5.3390 5.3390 5.9351 5.9351 5.9558 5.9558 5.9986 5.9986 6.1058 6.1058 6.3830 6.3830 6.5561 6.5561 6.7754 6.7754 6.8570 6.8570 7.1853 7.1853 7.2766 7.2766 7.8119 7.8119 7.8201 7.8201 7.9490 7.9490 8.0583 8.0583 8.2126 8.2126 8.2293 8.2293 8.3738 8.3738 8.4232 8.4232 8.4287 8.4287 8.4417 8.4417 8.6052 8.6052 8.6366 8.6366 9.5176 9.5176 9.7230 9.7230 9.7517 9.7517 10.0670 10.0670 10.1190 10.1190 10.1385 10.1385 10.4761 10.4761 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 0.9998 0.9998 0.1373 0.1373 0.0042 0.0042 0.0028 0.0028 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 24331 PWs) bands (ev): -63.0945 -63.0945 -63.0936 -63.0936 -63.0930 -63.0930 -63.0926 -63.0926 -35.1603 -35.1603 -35.1602 -35.1601 -35.1591 -35.1590 -35.1565 -35.1565 -34.2047 -34.2046 -34.2040 -34.2039 -34.2017 -34.2016 -34.2008 -34.2008 -34.1638 -34.1631 -34.1606 -34.1593 -34.1561 -34.1555 -34.1541 -34.1540 -7.3033 -7.2933 -7.2857 -7.2850 -6.6470 -6.6106 -6.4083 -6.3941 -6.3864 -6.3847 -5.5600 -5.5473 -5.2232 -5.2141 -4.9201 -4.9112 -4.7459 -4.7431 -4.6339 -4.6333 -4.5275 -4.5254 -4.3820 -4.3818 -4.3680 -4.3506 1.8306 1.8474 2.8977 2.8990 3.1891 3.1987 3.3830 3.3871 3.4770 3.4982 3.7927 3.8129 3.8870 3.9003 3.9715 3.9941 4.3377 4.3514 4.4357 4.4454 4.5577 4.5983 4.7511 4.7767 4.7903 4.8604 4.9425 4.9918 5.0425 5.0457 5.0997 5.1209 5.1797 5.2045 5.3139 5.3274 5.4319 5.4461 5.7753 5.7933 5.8689 5.9008 5.9963 6.0127 6.1370 6.1574 6.3260 6.3337 6.3651 6.4194 6.4589 6.4694 6.7198 6.7240 6.8824 6.8842 7.0241 7.0331 7.8030 7.8086 7.9745 7.9798 7.9922 7.9922 8.1305 8.1374 8.2743 8.2748 8.2794 8.2864 8.3730 8.3832 8.4199 8.4313 8.4496 8.4568 8.6474 8.6617 8.7606 8.7664 8.8034 8.8072 9.3630 9.3648 9.5072 9.5080 9.5919 9.5928 9.9129 9.9172 9.9965 10.0022 10.0782 10.0941 10.1985 10.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9957 0.9940 0.9899 0.1444 0.0743 0.0054 0.0023 0.0006 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 k = 0.0000-0.5774-0.4082 ( 24404 PWs) bands (ev): -63.0953 -63.0953 -63.0949 -63.0949 -63.0941 -63.0941 -63.0941 -63.0941 -35.1604 -35.1604 -35.1603 -35.1603 -35.1590 -35.1590 -35.1569 -35.1569 -34.2045 -34.2045 -34.2043 -34.2043 -34.2015 -34.2015 -34.2015 -34.2015 -34.1630 -34.1630 -34.1607 -34.1607 -34.1554 -34.1554 -34.1550 -34.1550 -7.2996 -7.2996 -7.2853 -7.2853 -6.6308 -6.6308 -6.4008 -6.4008 -6.3860 -6.3860 -5.3867 -5.3867 -5.2837 -5.2837 -4.9558 -4.9558 -4.7371 -4.7371 -4.6744 -4.6744 -4.6645 -4.6645 -4.3467 -4.3467 -4.3276 -4.3276 2.0881 2.0881 2.9373 2.9373 3.2595 3.2595 3.4316 3.4316 3.6430 3.6430 3.6626 3.6626 4.2476 4.2476 4.3840 4.3840 4.4019 4.4019 4.4888 4.4888 4.4979 4.4979 4.5359 4.5359 4.6081 4.6081 4.6148 4.6148 4.7751 4.7751 4.8430 4.8430 5.2229 5.2229 5.3206 5.3206 5.3846 5.3846 5.5614 5.5614 6.0058 6.0058 6.0099 6.0099 6.2152 6.2152 6.2506 6.2506 6.4167 6.4167 6.5563 6.5563 6.6087 6.6087 6.8479 6.8479 6.8766 6.8766 7.6826 7.6826 7.7667 7.7667 8.0861 8.0861 8.3460 8.3460 8.3660 8.3660 8.3676 8.3676 8.4060 8.4060 8.4214 8.4214 8.4227 8.4227 8.8201 8.8201 8.8929 8.8929 8.9224 8.9224 9.0096 9.0096 9.3042 9.3042 9.3056 9.3056 9.3325 9.3325 10.3519 10.3519 10.3804 10.3804 10.3825 10.3825 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 0.5519 0.5519 0.2205 0.2205 0.2012 0.2012 0.0148 0.0148 0.0048 0.0048 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 24331 PWs) bands (ev): -63.0945 -63.0945 -63.0936 -63.0936 -63.0930 -63.0930 -63.0926 -63.0926 -35.1603 -35.1603 -35.1602 -35.1601 -35.1591 -35.1590 -35.1565 -35.1565 -34.2047 -34.2046 -34.2040 -34.2039 -34.2017 -34.2016 -34.2008 -34.2008 -34.1638 -34.1631 -34.1606 -34.1593 -34.1561 -34.1555 -34.1541 -34.1540 -7.3033 -7.2933 -7.2857 -7.2850 -6.6470 -6.6106 -6.4083 -6.3941 -6.3864 -6.3847 -5.5600 -5.5473 -5.2232 -5.2141 -4.9201 -4.9112 -4.7459 -4.7431 -4.6339 -4.6333 -4.5275 -4.5254 -4.3820 -4.3818 -4.3680 -4.3506 1.8306 1.8474 2.8977 2.8990 3.1891 3.1987 3.3830 3.3871 3.4770 3.4982 3.7927 3.8129 3.8870 3.9003 3.9715 3.9941 4.3377 4.3514 4.4357 4.4454 4.5577 4.5983 4.7511 4.7767 4.7903 4.8604 4.9425 4.9918 5.0425 5.0457 5.0997 5.1209 5.1797 5.2045 5.3139 5.3274 5.4319 5.4461 5.7753 5.7933 5.8689 5.9008 5.9963 6.0127 6.1371 6.1574 6.3260 6.3337 6.3651 6.4194 6.4589 6.4694 6.7198 6.7240 6.8824 6.8842 7.0241 7.0331 7.8030 7.8086 7.9746 7.9798 7.9922 7.9922 8.1306 8.1375 8.2743 8.2748 8.2794 8.2864 8.3730 8.3832 8.4199 8.4313 8.4496 8.4568 8.6474 8.6617 8.7606 8.7664 8.8034 8.8072 9.3630 9.3649 9.5072 9.5080 9.5919 9.5928 9.9129 9.9172 9.9965 10.0022 10.0782 10.0941 10.1985 10.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9957 0.9940 0.9899 0.1445 0.0744 0.0054 0.0023 0.0006 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 k = 0.2500-0.7217 0.4082 ( 24326 PWs) bands (ev): -63.0947 -63.0947 -63.0930 -63.0930 -63.0928 -63.0928 -63.0928 -63.0928 -35.1602 -35.1602 -35.1602 -35.1600 -35.1593 -35.1592 -35.1563 -35.1563 -34.2048 -34.2047 -34.2041 -34.2040 -34.2016 -34.2015 -34.2007 -34.2006 -34.1641 -34.1635 -34.1605 -34.1595 -34.1558 -34.1553 -34.1538 -34.1538 -7.3019 -7.2915 -7.2856 -7.2854 -6.6456 -6.6078 -6.4077 -6.3938 -6.3852 -6.3850 -5.6901 -5.6757 -5.1467 -5.1454 -4.9105 -4.8930 -4.6548 -4.6505 -4.5920 -4.5913 -4.5533 -4.5497 -4.4138 -4.4091 -4.3682 -4.3443 1.6404 1.6549 2.7924 2.7960 3.0963 3.1008 3.3343 3.3426 3.3896 3.3971 3.7757 3.7904 3.7960 3.8004 3.8767 3.8906 4.4136 4.4345 4.5092 4.5138 4.6814 4.6843 4.8748 4.8986 4.9519 4.9674 5.0401 5.0416 5.0973 5.1284 5.1863 5.2072 5.2704 5.2721 5.2970 5.3143 5.5456 5.5626 5.6871 5.7193 5.8688 5.9188 6.1218 6.1343 6.1778 6.2119 6.2670 6.3280 6.3995 6.4156 6.5072 6.5415 6.7173 6.7735 6.8362 6.8602 7.2594 7.2787 7.8136 7.8227 7.8967 7.9013 8.0266 8.0404 8.0895 8.0973 8.1756 8.1849 8.2534 8.2536 8.3737 8.3894 8.4031 8.4060 8.4129 8.4263 8.5801 8.5833 8.6301 8.6384 8.7941 8.8048 9.5859 9.5876 9.7484 9.7576 9.7626 9.7721 9.9143 9.9146 9.9972 10.0141 10.1374 10.1494 10.1792 10.1896 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 0.9991 0.9991 0.1384 0.0483 0.0182 0.0148 0.0089 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 24312 PWs) bands (ev): -63.0935 -63.0935 -63.0935 -63.0935 -63.0934 -63.0934 -63.0921 -63.0921 -35.1603 -35.1603 -35.1601 -35.1599 -35.1589 -35.1588 -35.1566 -35.1566 -34.2045 -34.2044 -34.2038 -34.2037 -34.2018 -34.2017 -34.2009 -34.2008 -34.1634 -34.1621 -34.1614 -34.1587 -34.1566 -34.1554 -34.1544 -34.1541 -7.3066 -7.2935 -7.2851 -7.2846 -6.6552 -6.6053 -6.4121 -6.3909 -6.3883 -6.3848 -5.2992 -5.2933 -5.2715 -5.2287 -5.1411 -5.1400 -4.8909 -4.8873 -4.5383 -4.5364 -4.5119 -4.5112 -4.3858 -4.3850 -4.3721 -4.3504 2.0740 2.1064 3.0210 3.0214 3.2041 3.2219 3.2290 3.2478 3.7914 3.8157 3.9261 3.9263 4.0003 4.0743 4.0802 4.1611 4.2397 4.2527 4.2825 4.3106 4.3120 4.3741 4.4204 4.4823 4.7187 4.7241 4.9283 4.9355 4.9459 5.0543 5.1485 5.1572 5.1924 5.2035 5.4096 5.4173 5.4670 5.4739 5.7423 5.7675 5.8247 5.9173 6.0094 6.0165 6.0771 6.0817 6.1034 6.1573 6.2810 6.3287 6.3729 6.4517 6.6080 6.6196 6.7558 6.7736 6.8347 6.8908 7.9809 7.9847 7.9926 7.9951 8.0120 8.0376 8.1510 8.1756 8.2028 8.2104 8.3412 8.3525 8.3545 8.3993 8.4603 8.4666 8.4773 8.5101 8.7830 8.8023 8.8322 8.8353 8.9043 8.9048 9.3673 9.3721 9.4155 9.4191 9.4496 9.4648 9.6901 9.7089 9.8335 9.8498 10.0219 10.0513 10.1346 10.1384 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 0.6376 0.4324 0.3970 0.0239 0.0003 0.0002 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 the Fermi energy is 8.3488 ev ! total energy = -1114.79877733 Ry Harris-Foulkes estimate = -1114.79877734 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -597.34249156 Ry hartree contribution = 357.97604952 Ry xc contribution = -221.28911676 Ry ewald contribution = -654.14176973 Ry smearing contrib. (-TS) = -0.00144880 Ry convergence has been achieved in 20 iterations Writing output data file Cr4InCuSe8.save init_run : 13.08s CPU 8.11s WALL ( 1 calls) electrons : 587.44s CPU 406.93s WALL ( 1 calls) Called by init_run: wfcinit : 11.26s CPU 7.04s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 449.02s CPU 334.91s WALL ( 20 calls) sum_band : 128.43s CPU 66.39s WALL ( 20 calls) v_of_rho : 0.79s CPU 0.40s WALL ( 21 calls) v_h : 0.10s CPU 0.05s WALL ( 21 calls) v_xc : 0.69s CPU 0.36s WALL ( 21 calls) newd : 9.01s CPU 5.12s WALL ( 21 calls) mix_rho : 0.51s CPU 0.26s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.18s CPU 0.67s WALL ( 533 calls) cegterg : 434.72s CPU 327.35s WALL ( 260 calls) Called by sum_band: sum_band:bec : 3.16s CPU 1.62s WALL ( 260 calls) addusdens : 3.32s CPU 2.24s WALL ( 20 calls) Called by *egterg: h_psi : 351.32s CPU 243.06s WALL ( 925 calls) s_psi : 8.16s CPU 8.08s WALL ( 925 calls) g_psi : 0.24s CPU 0.23s WALL ( 652 calls) cdiaghg : 50.38s CPU 50.56s WALL ( 912 calls) cegterg:over : 10.88s CPU 10.92s WALL ( 652 calls) cegterg:upda : 7.78s CPU 7.86s WALL ( 652 calls) cegterg:last : 3.58s CPU 3.58s WALL ( 260 calls) cdiaghg:chol : 1.74s CPU 1.83s WALL ( 912 calls) cdiaghg:inve : 1.41s CPU 1.50s WALL ( 912 calls) cdiaghg:para : 3.49s CPU 3.49s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 329.79s CPU 222.13s WALL ( 925 calls) h_psi:vnl : 20.54s CPU 20.25s WALL ( 925 calls) add_vuspsi : 9.59s CPU 9.51s WALL ( 925 calls) General routines calbec : 22.75s CPU 16.70s WALL ( 1185 calls) fft : 1.54s CPU 0.84s WALL ( 395 calls) fftw : 423.23s CPU 267.70s WALL ( 454384 calls) Parallel routines fft_scatter : 251.90s CPU 178.39s WALL ( 454779 calls) PWSCF : 10m15.54s CPU 7m12.13s WALL This run was terminated on: 2:47:35 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=