Program PWSCF v.5.1.1 starts on 5Dec2015 at 7:20:54 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 64 17 3613 2614 375 Max 82 65 18 3618 2649 382 Sum 3853 3103 847 173515 126403 18169 bravais-lattice index = 14 lattice parameter (alat) = 14.4413 a.u. unit-cell volume = 2353.9728 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.441286 celldm(2)= 1.000000 celldm(3)= 0.902512 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 0.902512 ) 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 1.108018 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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) = ( 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 inv. 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 ) 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 0.2770045), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5540090), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2770045), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5540090), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2770045), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5540090), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2770045), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5540090), wk = 0.0937500 k( 13) = ( 0.0000000 -0.2886751 0.2770045), 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: 173515 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 126403 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 684, 112) NL pseudopotentials 1.20 Mb ( 342, 230) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3616) G-vector shells 0.01 Mb ( 1591) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.68 Mb ( 684, 448) Each subspace H/S matrix 3.06 Mb ( 448, 448) Each matrix 0.79 Mb ( 230, 2, 112) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 93.99525, renormalised to 94.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 64.0 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.98E-04, avg # of iterations = 1.0 total cpu time spent up to now is 99.6 secs total energy = -531.64842140 Ry Harris-Foulkes estimate = -532.08381960 Ry estimated scf accuracy < 0.98146505 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 122.3 secs total energy = -531.84334432 Ry Harris-Foulkes estimate = -532.00337551 Ry estimated scf accuracy < 0.55911153 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 141.9 secs total energy = -531.89636770 Ry Harris-Foulkes estimate = -531.90772497 Ry estimated scf accuracy < 0.03778065 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 5.3 total cpu time spent up to now is 177.3 secs total energy = -531.90386388 Ry Harris-Foulkes estimate = -531.90807026 Ry estimated scf accuracy < 0.01665211 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 2.2 total cpu time spent up to now is 197.9 secs total energy = -531.90602864 Ry Harris-Foulkes estimate = -531.90612481 Ry estimated scf accuracy < 0.00233419 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 2.7 total cpu time spent up to now is 218.2 secs total energy = -531.90625926 Ry Harris-Foulkes estimate = -531.90626661 Ry estimated scf accuracy < 0.00018508 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.5 total cpu time spent up to now is 240.6 secs total energy = -531.90626587 Ry Harris-Foulkes estimate = -531.90628256 Ry estimated scf accuracy < 0.00004040 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 269.8 secs total energy = -531.90626767 Ry Harris-Foulkes estimate = -531.90629068 Ry estimated scf accuracy < 0.00007122 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 2.6 total cpu time spent up to now is 293.8 secs total energy = -531.90627941 Ry Harris-Foulkes estimate = -531.90628011 Ry estimated scf accuracy < 0.00000214 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 2.5 total cpu time spent up to now is 318.1 secs total energy = -531.90627993 Ry Harris-Foulkes estimate = -531.90627993 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.5 total cpu time spent up to now is 340.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15691 PWs) bands (ev): -47.8689 -47.8689 -47.8325 -47.8325 -47.8325 -47.8325 -25.4384 -25.4384 -25.4303 -25.4303 -25.3567 -25.3567 -23.4795 -23.4795 -23.3871 -23.3871 -23.3454 -23.3454 -23.2958 -23.2958 -23.1490 -23.1490 -23.0713 -23.0713 -6.6422 -6.6422 -5.8141 -5.8141 -5.8106 -5.8106 -5.6462 -5.6462 -5.4000 -5.4000 -5.0996 -5.0996 -5.0957 -5.0957 -3.3292 -3.3292 1.7450 1.7450 1.8396 1.8396 1.8623 1.8623 2.0822 2.0822 2.8623 2.8623 2.8876 2.8876 3.0022 3.0022 3.3739 3.3739 3.4155 3.4155 4.0466 4.0466 4.2038 4.2038 4.2668 4.2668 4.3315 4.3315 4.4518 4.4518 4.7804 4.7804 4.8654 4.8654 5.0034 5.0034 5.1879 5.1879 5.5522 5.5522 5.6018 5.6018 5.8951 5.8951 5.9044 5.9044 6.5533 6.5533 6.6561 6.6561 6.8250 6.8250 7.0547 7.0547 7.1560 7.1560 7.5768 7.5768 8.4133 8.4133 8.4336 8.4336 9.2735 9.2735 9.3917 9.3917 9.4989 9.4989 9.5599 9.5599 9.6956 9.6956 9.7813 9.7813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2770 ( 15792 PWs) bands (ev): -47.8690 -47.8690 -47.8328 -47.8328 -47.8328 -47.8328 -25.4385 -25.4385 -25.4304 -25.4304 -25.3567 -25.3567 -23.4796 -23.4796 -23.3872 -23.3872 -23.3455 -23.3455 -23.2958 -23.2958 -23.1490 -23.1490 -23.0713 -23.0713 -6.5909 -6.5909 -5.8163 -5.8160 -5.8132 -5.8132 -5.6985 -5.6985 -5.4240 -5.4240 -5.0940 -5.0938 -5.0896 -5.0896 -3.3335 -3.3335 1.7892 1.8094 1.8094 1.8282 1.8745 1.8745 2.3004 2.3004 2.6309 2.7154 2.7211 2.7211 2.7938 2.7938 3.4291 3.4291 3.4881 3.5193 3.9873 3.9873 4.2125 4.2125 4.4005 4.4048 4.4048 4.4196 4.7313 4.7313 4.8663 4.8663 4.8784 4.9195 5.1113 5.1113 5.2412 5.2412 5.3390 5.3390 5.5346 5.6479 5.8399 5.8399 5.8920 5.9416 6.3652 6.3652 6.6019 6.6019 6.7956 6.8003 6.9707 6.9707 7.0474 7.0962 7.8139 7.8139 8.4447 8.4533 8.4697 8.4697 9.3751 9.3751 9.4555 9.4555 9.5296 9.5296 9.5688 9.5990 9.7881 9.7881 9.8872 9.8969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5540 ( 15810 PWs) bands (ev): -47.8692 -47.8692 -47.8328 -47.8328 -47.8328 -47.8328 -25.4385 -25.4385 -25.4304 -25.4304 -25.3567 -25.3567 -23.4796 -23.4796 -23.3872 -23.3872 -23.3455 -23.3455 -23.2958 -23.2958 -23.1490 -23.1490 -23.0713 -23.0713 -6.5305 -6.5305 -5.8182 -5.8182 -5.8159 -5.8159 -5.7664 -5.7664 -5.4410 -5.4410 -5.0883 -5.0883 -5.0836 -5.0836 -3.3372 -3.3372 1.7790 1.7790 1.8055 1.8055 1.9074 1.9074 2.5175 2.5175 2.5331 2.5331 2.6073 2.6073 2.8408 2.8408 3.5017 3.5017 3.5594 3.5594 3.6859 3.6859 4.1418 4.1418 4.5471 4.5471 4.5633 4.5633 4.6918 4.6918 4.8139 4.8139 4.9718 4.9718 5.1904 5.1904 5.3336 5.3336 5.4938 5.4938 5.7224 5.7224 5.7945 5.7945 5.8684 5.8684 6.3222 6.3222 6.4584 6.4584 6.7601 6.7601 6.8538 6.8538 6.9593 6.9593 7.9547 7.9547 8.4799 8.4799 8.5034 8.5034 9.4480 9.4480 9.5193 9.5193 9.5692 9.5692 9.5843 9.5843 9.8874 9.8874 9.9980 9.9980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15751 PWs) bands (ev): -47.8689 -47.8689 -47.8327 -47.8327 -47.8327 -47.8327 -25.4381 -25.4381 -25.4301 -25.4298 -25.3574 -25.3571 -23.4782 -23.4781 -23.3873 -23.3873 -23.3459 -23.3458 -23.2949 -23.2948 -23.1497 -23.1496 -23.0730 -23.0730 -6.5309 -6.5267 -5.9299 -5.9252 -5.8242 -5.8240 -5.6515 -5.6506 -5.3974 -5.3964 -5.1384 -5.1375 -5.0876 -5.0872 -3.3562 -3.3550 1.8477 1.9125 2.0604 2.0644 2.1398 2.1880 2.3550 2.4131 2.7843 2.8321 2.9101 3.0105 3.1182 3.1420 3.2410 3.3558 3.3593 3.3958 3.7277 3.8990 4.0788 4.1456 4.1711 4.2010 4.2323 4.3081 4.4405 4.4414 4.5364 4.7073 4.7222 4.8494 4.8878 4.9514 5.1125 5.2341 5.3152 5.3683 5.4149 5.4542 5.6549 5.6578 5.8369 5.9109 6.1950 6.3351 6.5290 6.5674 6.6340 6.6522 7.0193 7.0359 7.0843 7.0938 7.6673 7.6827 8.4192 8.4198 8.4469 8.4579 9.0697 9.0735 9.2442 9.2533 9.4115 9.4548 9.5174 9.5724 9.6730 9.7142 9.8400 9.8768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2770 ( 15766 PWs) bands (ev): -47.8690 -47.8690 -47.8327 -47.8327 -47.8327 -47.8327 -25.4381 -25.4381 -25.4301 -25.4298 -25.3574 -25.3572 -23.4782 -23.4781 -23.3873 -23.3873 -23.3459 -23.3458 -23.2949 -23.2948 -23.1497 -23.1496 -23.0730 -23.0730 -6.4848 -6.4801 -5.9293 -5.9246 -5.8161 -5.8161 -5.6810 -5.6791 -5.4258 -5.4251 -5.1434 -5.1425 -5.0973 -5.0970 -3.3683 -3.3668 1.9427 1.9985 2.0498 2.0710 2.1544 2.1966 2.4298 2.4734 2.6527 2.7180 2.8220 2.8482 2.9622 2.9932 3.3262 3.4101 3.5426 3.5774 3.8529 3.9425 4.0779 4.1225 4.1375 4.1887 4.2930 4.3921 4.4734 4.5498 4.6257 4.7480 4.7927 4.8065 4.9152 4.9695 5.0042 5.1962 5.2823 5.4515 5.5173 5.5707 5.6567 5.7297 5.7846 5.8505 5.9777 6.1061 6.4594 6.4852 6.5741 6.5940 6.9659 6.9898 7.0073 7.0150 7.8618 7.9040 8.4357 8.4439 8.4843 8.4987 9.0461 9.0555 9.3084 9.3094 9.5079 9.5385 9.6366 9.6863 9.7319 9.7328 9.7799 9.7965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5540 ( 15760 PWs) bands (ev): -47.8689 -47.8689 -47.8328 -47.8328 -47.8327 -47.8327 -25.4381 -25.4381 -25.4301 -25.4299 -25.3574 -25.3571 -23.4782 -23.4781 -23.3873 -23.3873 -23.3459 -23.3458 -23.2949 -23.2948 -23.1497 -23.1496 -23.0730 -23.0730 -6.4328 -6.4275 -5.9173 -5.9131 -5.8180 -5.8180 -5.7227 -5.7196 -5.4499 -5.4491 -5.1636 -5.1623 -5.0920 -5.0917 -3.3790 -3.3772 1.9866 1.9867 2.0228 2.0385 2.1476 2.2275 2.5183 2.5291 2.6641 2.6817 2.7307 2.7972 2.9871 3.0264 3.4263 3.5841 3.6027 3.6525 3.7339 3.7799 3.9574 4.1063 4.1221 4.2637 4.3099 4.4212 4.6263 4.6362 4.6891 4.6916 4.7917 4.9246 4.9591 5.0054 5.0354 5.2143 5.3014 5.3608 5.5180 5.5341 5.6575 5.7210 5.7866 5.8319 5.9757 5.9922 6.4137 6.4204 6.5146 6.5196 6.8630 6.8950 6.9490 6.9722 8.0223 8.0789 8.4657 8.4746 8.4878 8.5123 9.1029 9.1156 9.2660 9.2975 9.4856 9.5049 9.6308 9.6396 9.8525 9.8838 9.9164 9.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15830 PWs) bands (ev): -47.8691 -47.8691 -47.8329 -47.8329 -47.8328 -47.8328 -25.4377 -25.4377 -25.4296 -25.4296 -25.3579 -25.3579 -23.4768 -23.4768 -23.3874 -23.3874 -23.3463 -23.3463 -23.2939 -23.2939 -23.1503 -23.1503 -23.0748 -23.0748 -6.2663 -6.2663 -6.2064 -6.2064 -5.8356 -5.8356 -5.6522 -5.6522 -5.3638 -5.3638 -5.1970 -5.1970 -5.0776 -5.0776 -3.3798 -3.3798 2.2022 2.2022 2.3397 2.3397 2.4615 2.4615 2.5204 2.5204 2.9521 2.9521 3.0475 3.0475 3.2330 3.2330 3.2974 3.2974 3.4092 3.4092 3.5467 3.5467 3.8495 3.8495 3.9520 3.9520 4.1131 4.1131 4.2225 4.2225 4.5510 4.5510 4.7524 4.7524 4.8915 4.8915 5.0437 5.0437 5.1653 5.1653 5.3789 5.3789 5.5264 5.5264 5.8460 5.8460 5.9170 5.9170 6.4449 6.4449 6.5607 6.5607 6.9374 6.9374 7.0914 7.0914 7.7168 7.7168 8.4411 8.4411 8.4663 8.4663 9.0076 9.0076 9.0318 9.0318 9.3735 9.3735 9.5481 9.5481 9.6301 9.6301 9.9527 9.9527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2770 ( 15750 PWs) bands (ev): -47.8689 -47.8689 -47.8327 -47.8327 -47.8327 -47.8327 -25.4377 -25.4377 -25.4295 -25.4295 -25.3578 -25.3578 -23.4768 -23.4768 -23.3874 -23.3874 -23.3463 -23.3463 -23.2938 -23.2938 -23.1503 -23.1503 -23.0748 -23.0748 -6.2406 -6.2404 -6.1734 -6.1733 -5.8275 -5.8274 -5.6607 -5.6605 -5.3907 -5.3906 -5.2362 -5.2361 -5.0876 -5.0876 -3.3985 -3.3985 2.1961 2.2054 2.3169 2.3314 2.4814 2.5122 2.6459 2.7334 2.8286 2.8555 2.9594 2.9773 3.2139 3.2893 3.2988 3.3691 3.3815 3.4964 3.5522 3.6418 3.8284 3.8408 4.0780 4.0912 4.1667 4.1760 4.2888 4.3722 4.5144 4.5357 4.7019 4.7444 4.8012 4.8391 4.9789 4.9854 5.1056 5.2143 5.3409 5.4297 5.4898 5.5383 5.6841 5.7048 5.9253 5.9663 6.3703 6.3792 6.4884 6.5213 6.9025 6.9094 7.0492 7.0615 7.8626 7.8650 8.4602 8.4689 8.4907 8.4915 8.9387 8.9439 9.0662 9.0666 9.5112 9.5207 9.5714 9.5895 9.7263 9.7373 9.7986 9.8018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5540 ( 15804 PWs) bands (ev): -47.8690 -47.8690 -47.8329 -47.8329 -47.8328 -47.8328 -25.4377 -25.4377 -25.4296 -25.4296 -25.3579 -25.3579 -23.4768 -23.4768 -23.3874 -23.3874 -23.3463 -23.3463 -23.2939 -23.2939 -23.1503 -23.1503 -23.0748 -23.0748 -6.2122 -6.2122 -6.1369 -6.1369 -5.8190 -5.8190 -5.6729 -5.6729 -5.4167 -5.4167 -5.2781 -5.2781 -5.0979 -5.0979 -3.4167 -3.4167 2.1924 2.1924 2.3033 2.3033 2.5917 2.5917 2.6810 2.6810 2.8368 2.8368 3.0548 3.0548 3.1647 3.1647 3.3399 3.3399 3.5183 3.5183 3.7036 3.7036 3.7942 3.7942 4.1196 4.1196 4.1968 4.1968 4.3460 4.3460 4.5234 4.5234 4.7353 4.7353 4.8389 4.8389 4.9798 4.9798 5.1178 5.1178 5.3906 5.3906 5.5039 5.5039 5.6035 5.6035 5.8775 5.8775 6.2959 6.2959 6.4649 6.4649 6.8842 6.8842 7.0154 7.0154 8.0213 8.0213 8.4577 8.4577 8.4786 8.4786 8.9315 8.9315 9.1080 9.1080 9.4887 9.4887 9.5948 9.5948 9.8620 9.8620 9.9547 9.9547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15781 PWs) bands (ev): -47.8690 -47.8690 -47.8328 -47.8328 -47.8326 -47.8326 -25.4381 -25.4371 -25.4302 -25.4290 -25.3580 -25.3577 -23.4769 -23.4766 -23.3884 -23.3864 -23.3478 -23.3449 -23.2939 -23.2938 -23.1517 -23.1488 -23.0759 -23.0738 -6.3314 -6.3251 -6.0541 -6.0494 -5.9712 -5.9655 -5.6143 -5.6054 -5.3699 -5.3678 -5.1949 -5.1936 -5.0800 -5.0762 -3.3791 -3.3777 2.1149 2.2027 2.2774 2.2928 2.5027 2.5616 2.6511 2.6966 2.8425 2.9070 2.9565 3.0044 3.0666 3.1580 3.2243 3.3533 3.4662 3.4781 3.5668 3.6585 3.8137 3.8174 3.9793 4.0137 4.0923 4.2425 4.3068 4.4020 4.4797 4.5943 4.6202 4.6714 4.7577 4.8629 5.0014 5.0841 5.1478 5.2440 5.3551 5.4318 5.4781 5.6359 5.7131 5.8693 5.8964 6.0824 6.2574 6.3031 6.6149 6.6401 6.9582 6.9703 7.0288 7.0434 7.8086 7.8246 8.2593 8.2890 8.5753 8.5925 8.9817 9.0004 9.1700 9.1840 9.3576 9.3878 9.4308 9.4390 9.6543 9.6877 9.7241 9.7720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2770 ( 15774 PWs) bands (ev): -47.8689 -47.8689 -47.8328 -47.8328 -47.8327 -47.8327 -25.4381 -25.4372 -25.4302 -25.4290 -25.3580 -25.3577 -23.4769 -23.4766 -23.3884 -23.3864 -23.3478 -23.3449 -23.2939 -23.2938 -23.1517 -23.1488 -23.0759 -23.0738 -6.2977 -6.2910 -6.0407 -6.0359 -5.9499 -5.9441 -5.6235 -5.6150 -5.3991 -5.3966 -5.2279 -5.2265 -5.0947 -5.0913 -3.3980 -3.3964 2.1765 2.2042 2.3329 2.3923 2.4600 2.5149 2.6333 2.7360 2.7863 2.8270 2.9356 3.0236 3.1433 3.1962 3.2263 3.3587 3.4659 3.5599 3.6828 3.7443 3.8114 3.8709 3.9455 4.0607 4.1403 4.2164 4.2894 4.3549 4.4776 4.6344 4.6684 4.6981 4.8090 4.8785 5.0090 5.0674 5.1876 5.2768 5.3423 5.4001 5.4720 5.5560 5.6430 5.7580 5.8096 5.9914 6.1243 6.1687 6.6191 6.6941 6.8854 6.9080 7.0169 7.0409 7.9420 7.9633 8.2889 8.3180 8.5839 8.6001 8.9841 9.0021 9.1268 9.1322 9.3434 9.3685 9.5999 9.6063 9.6498 9.6856 9.7844 9.8201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5540 ( 15768 PWs) bands (ev): -47.8689 -47.8689 -47.8328 -47.8328 -47.8327 -47.8327 -25.4381 -25.4372 -25.4302 -25.4290 -25.3580 -25.3577 -23.4769 -23.4766 -23.3884 -23.3864 -23.3478 -23.3449 -23.2939 -23.2938 -23.1517 -23.1488 -23.0759 -23.0737 -6.2604 -6.2530 -6.0267 -6.0219 -5.9265 -5.9207 -5.6382 -5.6300 -5.4276 -5.4247 -5.2615 -5.2600 -5.1105 -5.1074 -3.4164 -3.4146 2.1963 2.2231 2.3807 2.3940 2.4620 2.5406 2.6068 2.7257 2.7526 2.8796 2.9658 3.0793 3.1705 3.2314 3.2600 3.3473 3.4286 3.5907 3.6483 3.7398 3.8833 3.9607 4.0079 4.0855 4.1128 4.2031 4.3325 4.3972 4.4772 4.6324 4.7042 4.7813 4.8488 4.9226 4.9749 4.9918 5.2071 5.2634 5.3489 5.4087 5.4755 5.5347 5.5668 5.6996 5.7355 5.8356 6.0019 6.0282 6.6294 6.7178 6.8278 6.8485 7.0043 7.0443 8.0699 8.1043 8.3050 8.3334 8.5705 8.5801 9.0189 9.0327 9.0846 9.0889 9.2811 9.2844 9.6204 9.6377 9.8140 9.8470 9.9166 9.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2770 ( 15766 PWs) bands (ev): -47.8690 -47.8690 -47.8327 -47.8327 -47.8327 -47.8327 -25.4381 -25.4381 -25.4301 -25.4298 -25.3574 -25.3572 -23.4782 -23.4781 -23.3873 -23.3873 -23.3459 -23.3458 -23.2949 -23.2948 -23.1497 -23.1496 -23.0730 -23.0730 -6.4860 -6.4813 -5.9175 -5.9130 -5.8260 -5.8259 -5.6797 -5.6779 -5.4281 -5.4270 -5.1588 -5.1576 -5.0823 -5.0820 -3.3674 -3.3659 1.9497 1.9663 2.0264 2.0302 2.1540 2.2311 2.4427 2.4806 2.6744 2.7346 2.7972 2.8538 2.9402 2.9922 3.4334 3.4692 3.5370 3.5701 3.8349 3.9727 4.0046 4.0892 4.1502 4.2061 4.2715 4.3547 4.4235 4.4633 4.6190 4.7429 4.8903 4.9445 4.9775 5.0371 5.1748 5.1931 5.2232 5.3348 5.3909 5.4288 5.5295 5.6116 5.8635 5.8933 6.0706 6.1041 6.4709 6.5507 6.5962 6.6129 6.9175 6.9315 7.0312 7.0610 7.8795 7.9145 8.4418 8.4485 8.4786 8.4924 9.1388 9.1428 9.2227 9.2359 9.4717 9.4892 9.5076 9.5604 9.7768 9.7791 9.8306 9.8529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3670 ev ! total energy = -531.90627996 Ry Harris-Foulkes estimate = -531.90627995 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.02354936 Ry hartree contribution = 158.27483547 Ry xc contribution = -90.98019831 Ry ewald contribution = -343.17736776 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Nb3TeI7.save init_run : 12.67s CPU 30.84s WALL ( 1 calls) electrons : 269.29s CPU 277.19s WALL ( 1 calls) Called by init_run: wfcinit : 6.54s CPU 8.01s WALL ( 1 calls) potinit : 0.98s CPU 3.10s WALL ( 1 calls) Called by electrons: c_bands : 234.65s CPU 239.01s WALL ( 12 calls) sum_band : 29.77s CPU 30.81s WALL ( 12 calls) v_of_rho : 0.64s CPU 1.67s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.60s CPU 1.26s WALL ( 12 calls) newd : 4.38s CPU 4.94s WALL ( 12 calls) mix_rho : 0.41s CPU 1.68s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.49s WALL ( 325 calls) cegterg : 226.45s CPU 230.54s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.09s WALL ( 156 calls) addusdens : 1.73s CPU 1.80s WALL ( 12 calls) Called by *egterg: h_psi : 122.11s CPU 123.31s WALL ( 578 calls) s_psi : 11.77s CPU 11.96s WALL ( 578 calls) g_psi : 0.30s CPU 0.31s WALL ( 409 calls) cdiaghg : 52.48s CPU 53.28s WALL ( 552 calls) cegterg:over : 18.36s CPU 18.34s WALL ( 409 calls) cegterg:upda : 7.71s CPU 7.76s WALL ( 409 calls) cegterg:last : 4.48s CPU 4.49s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 93.78s CPU 94.45s WALL ( 578 calls) h_psi:vnl : 27.89s CPU 28.38s WALL ( 578 calls) add_vuspsi : 11.89s CPU 12.11s WALL ( 578 calls) General routines calbec : 22.58s CPU 22.74s WALL ( 734 calls) fft : 1.49s CPU 2.91s WALL ( 366 calls) ffts : 0.10s CPU 0.28s WALL ( 96 calls) fftw : 103.63s CPU 104.67s WALL ( 212172 calls) interpolate : 0.34s CPU 0.53s WALL ( 96 calls) Parallel routines fft_scatter : 48.69s CPU 49.47s WALL ( 212634 calls) PWSCF : 4m54.69s CPU 5m59.48s WALL This run was terminated on: 7:26:51 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=