Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:34 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 36 processors 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 25 7 11088 2819 427 Max 63 26 8 11113 2858 446 Sum 2233 913 253 399375 102205 15523 bravais-lattice index = 14 lattice parameter (alat) = 8.4433 a.u. unit-cell volume = 2420.8706 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 8.443296 celldm(2)= 1.000000 celldm(3)= 4.644136 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 4.644136 ) 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 0.215325 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0717751), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0717751), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0717751), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0717751), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0717751), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0717751), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0717751), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 399375 G-vectors FFT dimensions: ( 60, 60, 270) Smooth grid: 102205 G-vectors FFT dimensions: ( 40, 40, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 742, 136) NL pseudopotentials 2.31 Mb ( 371, 408) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.08 Mb ( 11094) G-vector shells 0.04 Mb ( 5072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.16 Mb ( 742, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.69 Mb ( 408, 2, 136) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 113.99493, renormalised to 114.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 73.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 19.7 secs total energy = -885.34683635 Ry Harris-Foulkes estimate = -888.61963210 Ry estimated scf accuracy < 3.66696687 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 8.8 total cpu time spent up to now is 42.6 secs total energy = -842.44334608 Ry Harris-Foulkes estimate = -964.57115270 Ry estimated scf accuracy < 2470.70225030 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 13.0 total cpu time spent up to now is 74.2 secs total energy = -888.11292860 Ry Harris-Foulkes estimate = -888.94065453 Ry estimated scf accuracy < 5.81570880 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.1 total cpu time spent up to now is 83.3 secs total energy = -888.50666974 Ry Harris-Foulkes estimate = -888.56658221 Ry estimated scf accuracy < 0.26600978 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 4.0 total cpu time spent up to now is 93.7 secs total energy = -888.53274382 Ry Harris-Foulkes estimate = -888.54327440 Ry estimated scf accuracy < 0.16211511 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 102.2 secs total energy = -888.53423310 Ry Harris-Foulkes estimate = -888.53817931 Ry estimated scf accuracy < 0.02703522 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 5.4 total cpu time spent up to now is 112.7 secs total energy = -888.53489783 Ry Harris-Foulkes estimate = -888.53572100 Ry estimated scf accuracy < 0.00544622 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 5.0 total cpu time spent up to now is 124.2 secs total energy = -888.53522132 Ry Harris-Foulkes estimate = -888.53557353 Ry estimated scf accuracy < 0.00166665 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.0 total cpu time spent up to now is 133.5 secs total energy = -888.53529244 Ry Harris-Foulkes estimate = -888.53537056 Ry estimated scf accuracy < 0.00036231 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 2.6 total cpu time spent up to now is 143.4 secs total energy = -888.53532418 Ry Harris-Foulkes estimate = -888.53534218 Ry estimated scf accuracy < 0.00006176 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.9 total cpu time spent up to now is 154.1 secs total energy = -888.53533424 Ry Harris-Foulkes estimate = -888.53533816 Ry estimated scf accuracy < 0.00000969 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-09, avg # of iterations = 2.3 total cpu time spent up to now is 164.4 secs total energy = -888.53533608 Ry Harris-Foulkes estimate = -888.53533615 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 175.9 secs total energy = -888.53533614 Ry Harris-Foulkes estimate = -888.53533615 Ry estimated scf accuracy < 0.00000024 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 184.5 secs total energy = -888.53533615 Ry Harris-Foulkes estimate = -888.53533615 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 1.4 total cpu time spent up to now is 193.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12691 PWs) bands (ev): -16.6810 -16.6810 -16.6584 -16.6584 -16.6232 -16.6232 -16.6232 -16.6232 -16.6180 -16.6180 -16.6179 -16.6179 -13.7170 -13.7170 -13.6956 -13.6956 -13.6799 -13.6799 -13.6551 -13.6551 -13.6546 -13.6546 -13.6461 -13.6461 -13.6458 -13.6458 -13.6363 -13.6363 -13.6359 -13.6359 -6.1409 -6.1409 -5.4465 -5.4465 -4.3251 -4.3251 -3.5169 -3.5169 -2.8587 -2.8587 -2.3692 -2.3692 -2.1060 -2.1060 -0.7668 -0.7668 0.2420 0.2420 3.5656 3.5656 3.6982 3.6982 3.7841 3.7841 3.7850 3.7850 3.8343 3.8343 3.9970 3.9970 4.0094 4.0094 4.0260 4.0260 4.3534 4.3534 4.4093 4.4093 4.4986 4.4986 4.5057 4.5057 4.5086 4.5086 4.5371 4.5371 4.6409 4.6409 4.6488 4.6488 4.7506 4.7506 5.2835 5.2835 5.3258 5.3258 5.4783 5.4783 5.6922 5.6922 5.7086 5.7086 5.9910 5.9910 6.1252 6.1252 6.3556 6.3556 6.6879 6.6879 6.8441 6.8441 6.8616 6.8616 7.0090 7.0090 7.2454 7.2454 7.6288 7.6288 7.8300 7.8300 8.1106 8.1106 8.1413 8.1413 8.2683 8.2683 8.4119 8.4119 8.6592 8.6592 8.6813 8.6813 8.9861 8.9861 9.5741 9.5741 10.3208 10.3208 10.3518 10.3518 10.7928 10.7928 11.2604 11.2604 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 0.2196 0.2196 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0718 ( 12678 PWs) bands (ev): -16.6810 -16.6810 -16.6584 -16.6584 -16.6232 -16.6232 -16.6232 -16.6232 -16.6180 -16.6180 -16.6179 -16.6179 -13.7170 -13.7170 -13.6956 -13.6956 -13.6799 -13.6799 -13.6551 -13.6551 -13.6546 -13.6546 -13.6461 -13.6461 -13.6458 -13.6458 -13.6363 -13.6363 -13.6359 -13.6359 -6.1409 -6.1409 -5.4465 -5.4465 -4.3244 -4.3244 -3.5238 -3.5238 -2.8201 -2.8201 -2.4487 -2.4487 -2.0530 -2.0530 -0.7761 -0.7761 0.2460 0.2460 3.5586 3.5586 3.6983 3.6983 3.7831 3.7831 3.7850 3.7850 3.8351 3.8351 3.9970 3.9970 4.0249 4.0249 4.0270 4.0270 4.3121 4.3121 4.4467 4.4467 4.4986 4.4986 4.5057 4.5057 4.5089 4.5089 4.5368 4.5368 4.6410 4.6410 4.6488 4.6488 4.7427 4.7427 5.2521 5.2521 5.4175 5.4175 5.4783 5.4783 5.5911 5.5911 5.6921 5.6921 6.0491 6.0491 6.1828 6.1828 6.3624 6.3624 6.5526 6.5526 6.8664 6.8664 6.8864 6.8864 7.0025 7.0025 7.3355 7.3355 7.5421 7.5421 7.8892 7.8892 8.0788 8.0788 8.1915 8.1915 8.2478 8.2478 8.3234 8.3234 8.6407 8.6407 8.7314 8.7314 9.0675 9.0675 9.5588 9.5588 10.0601 10.0601 10.5921 10.5921 10.8025 10.8025 11.2637 11.2637 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 0.7447 0.7447 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 12730 PWs) bands (ev): -16.6802 -16.6802 -16.6586 -16.6586 -16.6225 -16.6225 -16.6225 -16.6225 -16.6183 -16.6183 -16.6180 -16.6180 -13.7156 -13.7156 -13.6978 -13.6978 -13.6791 -13.6791 -13.6548 -13.6548 -13.6540 -13.6540 -13.6474 -13.6474 -13.6471 -13.6471 -13.6345 -13.6345 -13.6343 -13.6343 -5.7848 -5.7848 -5.1168 -5.1168 -4.0548 -4.0548 -3.3427 -3.3427 -2.6813 -2.6813 -2.2922 -2.2922 -2.1347 -2.1347 -1.1673 -1.1673 -0.6069 -0.6069 3.2690 3.2690 3.6308 3.6308 3.6617 3.6617 3.7637 3.7637 3.8011 3.8011 3.8136 3.8136 3.9172 3.9172 3.9773 3.9773 4.0085 4.0085 4.1471 4.1471 4.2042 4.2042 4.3381 4.3381 4.4266 4.4266 4.5135 4.5135 4.5545 4.5545 4.5948 4.5948 4.6457 4.6457 4.6681 4.6681 4.7713 4.7713 4.9601 4.9601 5.1100 5.1100 5.3457 5.3457 5.6663 5.6663 5.9390 5.9390 6.1248 6.1248 6.4278 6.4278 6.6040 6.6040 6.7211 6.7211 6.9452 6.9452 7.2366 7.2366 7.5036 7.5036 7.6429 7.6429 7.8663 7.8663 8.2970 8.2970 8.4489 8.4489 8.6744 8.6744 8.9257 8.9257 9.7416 9.7416 9.9803 9.9803 10.1279 10.1279 10.6669 10.6669 11.0011 11.0011 11.2542 11.2542 11.5714 11.5714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.0718 ( 12726 PWs) bands (ev): -16.6802 -16.6802 -16.6586 -16.6586 -16.6225 -16.6225 -16.6225 -16.6225 -16.6183 -16.6183 -16.6180 -16.6180 -13.7156 -13.7156 -13.6978 -13.6978 -13.6791 -13.6791 -13.6548 -13.6548 -13.6540 -13.6540 -13.6474 -13.6474 -13.6471 -13.6471 -13.6345 -13.6345 -13.6343 -13.6343 -5.7848 -5.7848 -5.1169 -5.1169 -4.0543 -4.0543 -3.3465 -3.3465 -2.6571 -2.6571 -2.3477 -2.3477 -2.0981 -2.0981 -1.1696 -1.1696 -0.6066 -0.6066 3.2729 3.2729 3.6034 3.6034 3.6780 3.6780 3.7562 3.7562 3.8028 3.8028 3.8437 3.8437 3.8829 3.8829 4.0026 4.0026 4.0240 4.0240 4.0887 4.0887 4.2334 4.2334 4.3655 4.3655 4.4055 4.4055 4.5164 4.5164 4.5556 4.5556 4.5993 4.5993 4.6418 4.6418 4.6716 4.6716 4.7728 4.7728 4.9598 4.9598 5.1427 5.1427 5.2896 5.2896 5.6444 5.6444 5.9392 5.9392 6.1767 6.1767 6.3837 6.3837 6.6016 6.6016 6.8458 6.8458 6.9010 6.9010 7.2246 7.2246 7.4028 7.4028 7.6974 7.6974 7.8596 7.8596 8.2612 8.2612 8.5369 8.5369 8.6725 8.6725 8.8809 8.8809 9.7268 9.7268 9.9802 9.9802 10.1980 10.1980 10.6719 10.6719 10.9308 10.9308 11.2144 11.2144 11.5231 11.5231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 12768 PWs) bands (ev): -16.6791 -16.6791 -16.6590 -16.6590 -16.6217 -16.6217 -16.6216 -16.6216 -16.6182 -16.6182 -16.6180 -16.6180 -13.7152 -13.7152 -13.6998 -13.6998 -13.6777 -13.6777 -13.6574 -13.6574 -13.6566 -13.6566 -13.6471 -13.6471 -13.6460 -13.6460 -13.6314 -13.6314 -13.6308 -13.6308 -4.7791 -4.7791 -4.2686 -4.2686 -3.5093 -3.5093 -3.2722 -3.2722 -2.7181 -2.7181 -2.3180 -2.3180 -2.1829 -2.1829 -2.0922 -2.0922 -1.7090 -1.7090 2.0228 2.0228 3.0350 3.0350 3.2474 3.2474 3.5124 3.5124 3.6883 3.6883 3.7478 3.7478 3.8191 3.8191 3.8820 3.8820 3.9850 3.9850 4.0185 4.0185 4.1020 4.1020 4.1599 4.1599 4.3390 4.3390 4.4407 4.4407 4.4924 4.4924 4.5359 4.5359 4.5537 4.5537 4.6071 4.6071 4.6574 4.6574 4.7349 4.7349 4.8449 4.8449 5.0664 5.0664 5.2354 5.2354 5.3106 5.3106 5.4568 5.4568 5.7357 5.7357 6.1165 6.1165 6.2874 6.2874 6.5763 6.5763 6.8422 6.8422 7.1091 7.1091 7.6118 7.6118 7.9059 7.9059 8.2280 8.2280 8.7431 8.7431 8.8366 8.8366 9.4759 9.4759 9.7187 9.7187 10.3225 10.3225 10.4779 10.4779 10.7592 10.7592 10.9149 10.9149 11.5594 11.5594 11.8170 11.8170 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 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 k = 0.0000 0.4619 0.0718 ( 12782 PWs) bands (ev): -16.6791 -16.6791 -16.6590 -16.6590 -16.6217 -16.6217 -16.6216 -16.6216 -16.6182 -16.6182 -16.6180 -16.6180 -13.7152 -13.7152 -13.6998 -13.6998 -13.6777 -13.6777 -13.6574 -13.6574 -13.6566 -13.6566 -13.6471 -13.6471 -13.6460 -13.6460 -13.6314 -13.6314 -13.6308 -13.6308 -4.7791 -4.7791 -4.2686 -4.2686 -3.5094 -3.5094 -3.2720 -3.2720 -2.7185 -2.7185 -2.3185 -2.3185 -2.1791 -2.1791 -2.0952 -2.0952 -1.7089 -1.7089 2.0228 2.0228 3.0330 3.0330 3.2416 3.2416 3.5594 3.5594 3.6809 3.6809 3.7509 3.7509 3.7760 3.7760 3.8381 3.8381 3.9745 3.9745 3.9817 3.9817 4.1925 4.1925 4.2791 4.2791 4.3322 4.3322 4.3831 4.3831 4.4777 4.4777 4.5285 4.5285 4.5660 4.5660 4.5965 4.5965 4.6314 4.6314 4.7624 4.7624 4.8037 4.8037 5.0453 5.0453 5.1501 5.1501 5.3423 5.3423 5.5444 5.5444 5.8172 5.8172 6.0569 6.0569 6.3443 6.3443 6.5128 6.5128 6.7525 6.7525 7.2454 7.2454 7.4593 7.4593 8.0045 8.0045 8.2014 8.2014 8.8223 8.8223 8.8952 8.8952 9.3366 9.3366 9.6955 9.6955 10.2921 10.2921 10.4957 10.4957 10.7270 10.7270 11.1592 11.1592 11.3873 11.3873 11.8285 11.8285 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 0.9985 0.9985 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 k = 0.2000 0.3464-0.0000 ( 12763 PWs) bands (ev): -16.6793 -16.6793 -16.6590 -16.6590 -16.6219 -16.6219 -16.6213 -16.6213 -16.6185 -16.6185 -16.6182 -16.6182 -13.7141 -13.7141 -13.7004 -13.7004 -13.6782 -13.6782 -13.6554 -13.6554 -13.6546 -13.6546 -13.6483 -13.6483 -13.6472 -13.6472 -13.6323 -13.6323 -13.6320 -13.6320 -5.0969 -5.0969 -4.5058 -4.5058 -3.5934 -3.5934 -3.1380 -3.1380 -2.4495 -2.4495 -2.3354 -2.3354 -2.1946 -2.1946 -1.8992 -1.8992 -1.7368 -1.7368 2.6006 2.6006 2.8610 2.8610 3.3836 3.3836 3.5418 3.5418 3.7009 3.7009 3.7369 3.7369 3.7928 3.7928 3.8668 3.8668 3.9241 3.9241 3.9993 3.9993 4.1182 4.1182 4.1359 4.1359 4.1736 4.1736 4.2178 4.2178 4.4811 4.4811 4.5564 4.5564 4.5757 4.5757 4.6367 4.6367 4.6803 4.6803 4.8085 4.8085 4.9252 4.9252 5.0802 5.0802 5.3859 5.3859 5.5780 5.5780 5.7317 5.7317 5.8252 5.8252 6.2546 6.2546 6.4355 6.4355 6.7528 6.7528 6.9747 6.9747 7.1942 7.1942 7.2582 7.2582 7.9435 7.9435 8.1691 8.1691 8.6135 8.6135 9.1443 9.1443 9.2967 9.2967 10.2312 10.2312 10.4423 10.4423 10.8679 10.8679 11.1746 11.1746 11.2616 11.2616 11.4784 11.4784 11.8853 11.8854 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.0718 ( 12765 PWs) bands (ev): -16.6793 -16.6793 -16.6590 -16.6590 -16.6219 -16.6219 -16.6213 -16.6213 -16.6185 -16.6185 -16.6182 -16.6182 -13.7141 -13.7141 -13.7004 -13.7004 -13.6782 -13.6782 -13.6554 -13.6554 -13.6546 -13.6546 -13.6483 -13.6483 -13.6472 -13.6472 -13.6323 -13.6323 -13.6320 -13.6320 -5.0969 -5.0969 -4.5059 -4.5059 -3.5932 -3.5932 -3.1390 -3.1390 -2.4260 -2.4260 -2.3707 -2.3707 -2.1798 -2.1798 -1.9023 -1.9023 -1.7360 -1.7360 2.6005 2.6005 2.8612 2.8612 3.3759 3.3759 3.5288 3.5288 3.6877 3.6877 3.7802 3.7802 3.8441 3.8441 3.8855 3.8855 3.9136 3.9136 3.9698 3.9698 4.0475 4.0475 4.1455 4.1455 4.1841 4.1841 4.2121 4.2121 4.5035 4.5035 4.5516 4.5516 4.5765 4.5765 4.6299 4.6299 4.7055 4.7055 4.7776 4.7776 4.9141 4.9141 5.0688 5.0688 5.4486 5.4486 5.5309 5.5309 5.6950 5.6950 5.9719 5.9719 6.2314 6.2314 6.3727 6.3727 6.7321 6.7321 6.8888 6.8888 7.1465 7.1465 7.4652 7.4652 7.9098 7.9098 8.1227 8.1227 8.6307 8.6307 9.1079 9.1079 9.3746 9.3746 10.1618 10.1618 10.4618 10.4618 10.7789 10.7789 11.2491 11.2491 11.3236 11.3236 11.5289 11.5289 11.8248 11.8248 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 0.1035 0.1035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 12775 PWs) bands (ev): -16.6786 -16.6786 -16.6592 -16.6592 -16.6215 -16.6215 -16.6206 -16.6206 -16.6186 -16.6186 -16.6183 -16.6183 -13.7131 -13.7131 -13.7021 -13.7021 -13.6777 -13.6777 -13.6554 -13.6554 -13.6548 -13.6548 -13.6487 -13.6487 -13.6476 -13.6476 -13.6311 -13.6311 -13.6305 -13.6305 -3.9753 -3.9753 -3.9452 -3.9452 -3.4104 -3.4104 -3.2093 -3.2093 -2.8884 -2.8884 -2.5339 -2.5339 -2.4572 -2.4572 -2.1870 -2.1870 -2.1539 -2.1539 2.0971 2.0971 2.8340 2.8340 2.9304 2.9304 3.1667 3.1667 3.4953 3.4953 3.6503 3.6503 3.8299 3.8299 3.8465 3.8465 3.8960 3.8960 3.9290 3.9290 3.9712 3.9712 4.0875 4.0875 4.1710 4.1710 4.2726 4.2726 4.4127 4.4127 4.5260 4.5260 4.6054 4.6054 4.6231 4.6231 4.6557 4.6557 4.7178 4.7178 4.8502 4.8502 4.8884 4.8884 5.1633 5.1633 5.2178 5.2178 5.4878 5.4878 5.9162 5.9162 6.0194 6.0194 6.2987 6.2987 6.3663 6.3663 6.6063 6.6063 7.0336 7.0336 7.3155 7.3155 7.9416 7.9416 8.2697 8.2697 8.4928 8.4928 9.2449 9.2449 9.7188 9.7188 10.1798 10.1798 10.6941 10.6941 10.8575 10.8575 11.2240 11.2240 11.3741 11.3741 12.0931 12.0931 12.1885 12.1886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.0718 ( 12767 PWs) bands (ev): -16.6786 -16.6786 -16.6592 -16.6592 -16.6215 -16.6215 -16.6206 -16.6206 -16.6186 -16.6186 -16.6183 -16.6183 -13.7131 -13.7131 -13.7021 -13.7021 -13.6777 -13.6777 -13.6554 -13.6554 -13.6548 -13.6548 -13.6487 -13.6487 -13.6476 -13.6476 -13.6311 -13.6311 -13.6305 -13.6305 -3.9753 -3.9753 -3.9452 -3.9452 -3.4104 -3.4104 -3.2093 -3.2093 -2.8883 -2.8883 -2.5339 -2.5339 -2.4572 -2.4572 -2.1869 -2.1869 -2.1540 -2.1540 2.0970 2.0970 2.8324 2.8324 2.9315 2.9315 3.1708 3.1708 3.5109 3.5109 3.6506 3.6506 3.7537 3.7537 3.8401 3.8401 3.9052 3.9052 3.9669 3.9669 4.0013 4.0013 4.0925 4.0925 4.1733 4.1733 4.2537 4.2537 4.3933 4.3933 4.5234 4.5234 4.5849 4.5849 4.6299 4.6299 4.6671 4.6671 4.7376 4.7376 4.8197 4.8197 4.8680 4.8680 5.2351 5.2351 5.3026 5.3026 5.5808 5.5808 5.7034 5.7034 5.8905 5.8905 6.2009 6.2009 6.5448 6.5448 6.7093 6.7093 7.0498 7.0498 7.4114 7.4114 7.7074 7.7074 8.2302 8.2302 8.6533 8.6533 9.2265 9.2265 9.7272 9.7272 10.0386 10.0386 10.7730 10.7730 11.0192 11.0192 11.1552 11.1552 11.4459 11.4459 11.9465 11.9465 12.0930 12.0930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0718 ( 12726 PWs) bands (ev): -16.6802 -16.6802 -16.6586 -16.6586 -16.6225 -16.6225 -16.6225 -16.6225 -16.6183 -16.6183 -16.6180 -16.6180 -13.7156 -13.7156 -13.6978 -13.6978 -13.6791 -13.6791 -13.6548 -13.6548 -13.6540 -13.6540 -13.6474 -13.6474 -13.6471 -13.6471 -13.6345 -13.6345 -13.6343 -13.6343 -5.7848 -5.7848 -5.1169 -5.1169 -4.0542 -4.0542 -3.3472 -3.3472 -2.6492 -2.6492 -2.3654 -2.3654 -2.0860 -2.0860 -1.1722 -1.1722 -0.6057 -0.6057 3.2710 3.2710 3.6150 3.6150 3.6923 3.6923 3.7594 3.7594 3.8031 3.8031 3.8086 3.8086 3.9119 3.9119 3.9535 3.9535 4.0056 4.0056 4.1388 4.1388 4.2213 4.2213 4.3537 4.3537 4.4300 4.4300 4.5162 4.5162 4.5548 4.5548 4.5954 4.5954 4.6411 4.6411 4.6714 4.6714 4.7763 4.7763 4.9563 4.9563 5.1103 5.1103 5.3343 5.3343 5.7049 5.7049 5.8693 5.8693 6.1719 6.1719 6.3742 6.3742 6.5120 6.5120 6.8512 6.8512 7.0909 7.0909 7.2006 7.2006 7.4155 7.4155 7.6207 7.6207 7.7907 7.7907 8.3347 8.3347 8.4713 8.4713 8.7373 8.7373 8.9087 8.9087 9.6991 9.6991 9.9849 9.9849 10.1423 10.1423 10.6660 10.6660 10.9671 10.9671 11.3001 11.3001 11.4880 11.4880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0718 ( 12782 PWs) bands (ev): -16.6791 -16.6791 -16.6590 -16.6590 -16.6217 -16.6217 -16.6216 -16.6216 -16.6182 -16.6182 -16.6180 -16.6180 -13.7152 -13.7152 -13.6998 -13.6998 -13.6777 -13.6777 -13.6574 -13.6574 -13.6566 -13.6566 -13.6471 -13.6471 -13.6460 -13.6460 -13.6314 -13.6314 -13.6308 -13.6308 -4.7791 -4.7791 -4.2686 -4.2686 -3.5093 -3.5093 -3.2721 -3.2721 -2.7189 -2.7189 -2.3121 -2.3121 -2.1920 -2.1920 -2.0882 -2.0882 -1.7091 -1.7091 2.0226 2.0226 3.0394 3.0394 3.2488 3.2488 3.4988 3.4988 3.7045 3.7045 3.7410 3.7410 3.8260 3.8260 3.8805 3.8805 3.9547 3.9547 3.9895 3.9895 4.1002 4.1002 4.2121 4.2121 4.3371 4.3371 4.4315 4.4315 4.5276 4.5276 4.5412 4.5412 4.5585 4.5585 4.6140 4.6140 4.6485 4.6485 4.7495 4.7495 4.8795 4.8795 5.0121 5.0121 5.1618 5.1618 5.3073 5.3073 5.5301 5.5301 5.6394 5.6394 6.1781 6.1781 6.3404 6.3404 6.5817 6.5817 6.8345 6.8345 7.1215 7.1215 7.5308 7.5308 7.9149 7.9149 8.2037 8.2037 8.6658 8.6658 8.9815 8.9815 9.4411 9.4411 9.8772 9.8772 10.2456 10.2456 10.4373 10.4373 10.7155 10.7155 10.7879 10.7879 11.7139 11.7139 11.8397 11.8397 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0933 ev ! total energy = -888.53533615 Ry Harris-Foulkes estimate = -888.53533615 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.10153805 Ry hartree contribution = 224.51472002 Ry xc contribution = -263.18693462 Ry ewald contribution = -546.76142188 Ry smearing contrib. (-TS) = -0.00016162 Ry convergence has been achieved in 15 iterations Writing output data file AgBiTe2.save init_run : 4.41s CPU 4.74s WALL ( 1 calls) electrons : 171.54s CPU 183.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 2.90s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 140.50s CPU 143.73s WALL ( 15 calls) sum_band : 23.83s CPU 28.60s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.33s WALL ( 16 calls) v_h : 0.02s CPU 0.03s WALL ( 16 calls) v_xc : 0.32s CPU 0.31s WALL ( 16 calls) newd : 6.88s CPU 11.51s WALL ( 16 calls) mix_rho : 0.23s CPU 0.23s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.56s WALL ( 372 calls) cegterg : 131.72s CPU 134.78s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.61s WALL ( 180 calls) addusdens : 5.47s CPU 10.12s WALL ( 15 calls) Called by *egterg: h_psi : 78.70s CPU 79.43s WALL ( 886 calls) s_psi : 11.94s CPU 11.93s WALL ( 886 calls) g_psi : 0.24s CPU 0.21s WALL ( 694 calls) cdiaghg : 23.67s CPU 23.99s WALL ( 874 calls) cegterg:over : 7.06s CPU 7.12s WALL ( 694 calls) cegterg:upda : 5.90s CPU 5.93s WALL ( 694 calls) cegterg:last : 3.57s CPU 3.57s WALL ( 216 calls) cdiaghg:chol : 1.54s CPU 1.50s WALL ( 874 calls) cdiaghg:inve : 1.07s CPU 1.14s WALL ( 874 calls) cdiaghg:para : 2.02s CPU 2.06s WALL ( 1748 calls) Called by h_psi: h_psi:vloc : 58.20s CPU 58.70s WALL ( 886 calls) h_psi:vnl : 20.14s CPU 20.35s WALL ( 886 calls) add_vuspsi : 10.74s CPU 10.97s WALL ( 886 calls) General routines calbec : 12.61s CPU 12.57s WALL ( 1066 calls) fft : 0.64s CPU 0.68s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 61.11s CPU 61.59s WALL ( 333280 calls) interpolate : 0.20s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 20.64s CPU 20.84s WALL ( 333884 calls) PWSCF : 3m 1.65s CPU 3m17.72s WALL This run was terminated on: 19:16:51 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=