Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:59:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 51 14 3552 2060 298 Max 74 52 15 3557 2090 302 Sum 5317 3697 1027 255979 149629 21595 bravais-lattice index = 14 lattice parameter (alat) = 12.9976 a.u. unit-cell volume = 1552.6489 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 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)= 12.997588 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Bi 15.00 208.98040 Bi( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 = 6 180 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 ) 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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), 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: 255979 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 149629 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 522, 106) NL pseudopotentials 1.10 Mb ( 261, 276) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3557) G-vector shells 0.01 Mb ( 1112) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 522, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.89 Mb ( 276, 2, 106) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 87.92078, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.3 secs per-process dynamical memory: 146.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 18.1 secs total energy = -642.41949178 Ry Harris-Foulkes estimate = -643.72492570 Ry estimated scf accuracy < 1.65434828 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.7 total cpu time spent up to now is 29.3 secs total energy = -642.58936955 Ry Harris-Foulkes estimate = -643.84960931 Ry estimated scf accuracy < 2.81168687 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs total energy = -643.19409324 Ry Harris-Foulkes estimate = -643.20577554 Ry estimated scf accuracy < 0.03089328 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 9.2 total cpu time spent up to now is 52.5 secs total energy = -643.20139744 Ry Harris-Foulkes estimate = -643.20130860 Ry estimated scf accuracy < 0.00029115 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 7.8 total cpu time spent up to now is 68.9 secs total energy = -643.20156621 Ry Harris-Foulkes estimate = -643.20157543 Ry estimated scf accuracy < 0.00003411 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 79.0 secs total energy = -643.20157602 Ry Harris-Foulkes estimate = -643.20157428 Ry estimated scf accuracy < 0.00000247 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 3.1 total cpu time spent up to now is 90.0 secs total energy = -643.20157665 Ry Harris-Foulkes estimate = -643.20157667 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 103.2 secs total energy = -643.20157671 Ry Harris-Foulkes estimate = -643.20157671 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 113.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18883 PWs) bands (ev): -18.8786 -18.8786 -18.8786 -18.8786 -17.3399 -17.3399 -17.1354 -17.1354 -17.1354 -17.1354 -17.0559 -17.0559 -17.0326 -17.0326 -17.0326 -17.0326 -15.7042 -15.7042 -15.2560 -15.2560 -15.2560 -15.2560 -14.3909 -14.3909 -14.3796 -14.3796 -5.6286 -5.6286 -5.6286 -5.6286 -4.9004 -4.9004 -3.5811 -3.5811 -3.4912 -3.4912 -3.4912 -3.4912 -3.1890 -3.1890 -3.1647 -3.1647 -1.9613 -1.9613 -1.9613 -1.9613 -1.7711 -1.7711 -1.7711 -1.7711 -0.4216 -0.4216 0.1211 0.1211 0.1211 0.1211 0.9849 0.9849 1.5298 1.5298 1.6272 1.6272 1.6272 1.6272 1.7152 1.7152 1.7152 1.7152 1.7319 1.7319 1.7319 1.7319 1.7437 1.7437 1.7569 1.7569 1.8704 1.8704 1.8704 1.8704 2.0159 2.0159 2.0474 2.0474 2.0474 2.0474 5.5351 5.5351 7.2597 7.2597 8.6611 8.6611 8.6611 8.6611 10.0587 10.0587 10.0587 10.0587 10.1624 10.1624 10.5156 10.5156 12.1369 12.1369 12.2273 12.2280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18768 PWs) bands (ev): -18.8788 -18.8788 -18.8788 -18.8788 -17.3231 -17.3231 -17.1370 -17.1370 -17.1364 -17.1364 -17.0627 -17.0627 -17.0394 -17.0394 -17.0312 -17.0312 -15.7043 -15.7043 -15.2566 -15.2566 -15.2565 -15.2565 -14.3928 -14.3928 -14.3849 -14.3849 -5.6310 -5.6310 -5.6305 -5.6305 -4.8496 -4.8496 -3.5404 -3.5404 -3.5011 -3.5011 -3.5004 -3.5004 -3.1913 -3.1913 -3.1580 -3.1580 -1.9109 -1.9109 -1.8826 -1.8826 -1.7695 -1.7695 -1.7404 -1.7404 -0.6690 -0.6690 -0.0229 -0.0229 0.2595 0.2595 1.2755 1.2755 1.4528 1.4528 1.4795 1.4795 1.5200 1.5200 1.5449 1.5449 1.5627 1.5627 1.7052 1.7052 1.7079 1.7079 1.7586 1.7586 1.8016 1.8016 1.8699 1.8699 1.9710 1.9710 2.0086 2.0086 2.0091 2.0091 2.2876 2.2876 4.8611 4.8611 7.8411 7.8411 9.1208 9.1208 9.3227 9.3227 9.8151 9.8151 10.2699 10.2699 10.3197 10.3197 10.7880 10.7880 11.5921 11.5921 11.6760 11.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18684 PWs) bands (ev): -18.8789 -18.8789 -18.8789 -18.8789 -17.3040 -17.3040 -17.1384 -17.1384 -17.1374 -17.1374 -17.0769 -17.0769 -17.0412 -17.0412 -17.0298 -17.0298 -15.7044 -15.7044 -15.2572 -15.2572 -15.2569 -15.2569 -14.3925 -14.3925 -14.3925 -14.3925 -5.6333 -5.6333 -5.6325 -5.6325 -4.7961 -4.7961 -3.5178 -3.5178 -3.5107 -3.5107 -3.4890 -3.4890 -3.1864 -3.1864 -3.1590 -3.1590 -1.8222 -1.8222 -1.8060 -1.8060 -1.7666 -1.7666 -1.7221 -1.7221 -0.9989 -0.9989 0.1449 0.1449 0.4595 0.4595 1.1885 1.1885 1.2498 1.2498 1.2541 1.2541 1.3287 1.3287 1.4881 1.4881 1.5046 1.5046 1.6817 1.6817 1.6878 1.6878 1.7971 1.7971 1.8042 1.8042 1.8670 1.8670 1.9358 1.9358 1.9659 1.9659 1.9811 1.9811 3.4783 3.4783 3.6639 3.6639 8.6163 8.6163 9.3367 9.3367 10.0939 10.0939 10.1271 10.1271 10.1609 10.1609 10.2932 10.2932 11.4696 11.4697 11.5209 11.5209 11.5698 11.5699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18768 PWs) bands (ev): -18.8788 -18.8788 -18.8788 -18.8788 -17.3231 -17.3231 -17.1370 -17.1370 -17.1364 -17.1364 -17.0627 -17.0627 -17.0394 -17.0394 -17.0312 -17.0312 -15.7043 -15.7043 -15.2566 -15.2566 -15.2565 -15.2565 -14.3928 -14.3928 -14.3849 -14.3849 -5.6310 -5.6310 -5.6305 -5.6305 -4.8496 -4.8496 -3.5404 -3.5404 -3.5011 -3.5011 -3.5004 -3.5004 -3.1913 -3.1913 -3.1580 -3.1580 -1.9109 -1.9109 -1.8826 -1.8826 -1.7695 -1.7695 -1.7404 -1.7404 -0.6690 -0.6690 -0.0229 -0.0229 0.2595 0.2595 1.2755 1.2755 1.4528 1.4528 1.4795 1.4795 1.5200 1.5200 1.5449 1.5449 1.5627 1.5627 1.7052 1.7052 1.7079 1.7079 1.7586 1.7586 1.8016 1.8016 1.8699 1.8699 1.9710 1.9710 2.0086 2.0086 2.0091 2.0091 2.2876 2.2876 4.8611 4.8611 7.8411 7.8411 9.1208 9.1208 9.3227 9.3227 9.8151 9.8151 10.2699 10.2699 10.3197 10.3197 10.7880 10.7880 11.5921 11.5921 11.6760 11.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18830 PWs) bands (ev): -18.8793 -18.8793 -18.8786 -18.8786 -17.3192 -17.3192 -17.1419 -17.1419 -17.1352 -17.1352 -17.0591 -17.0591 -17.0387 -17.0387 -17.0334 -17.0334 -15.7043 -15.7043 -15.2591 -15.2591 -15.2560 -15.2560 -14.3938 -14.3938 -14.3864 -14.3864 -5.6492 -5.6492 -5.6273 -5.6273 -4.8364 -4.8364 -3.5265 -3.5265 -3.4868 -3.4868 -3.4778 -3.4778 -3.1970 -3.1970 -3.1504 -3.1504 -1.9349 -1.9349 -1.8239 -1.8239 -1.7808 -1.7808 -1.6991 -1.6991 -0.5039 -0.5039 -0.1244 -0.1244 0.0857 0.0857 0.9530 0.9530 1.4114 1.4114 1.4807 1.4807 1.5261 1.5261 1.5402 1.5402 1.6792 1.6792 1.7100 1.7100 1.7283 1.7283 1.7325 1.7325 1.7744 1.7744 1.8115 1.8115 1.9390 1.9390 1.9760 1.9760 2.0351 2.0351 2.5648 2.5648 4.9413 4.9413 7.8339 7.8339 9.1408 9.1408 9.3568 9.3568 9.6214 9.6214 10.3325 10.3325 10.5538 10.5538 11.0838 11.0838 11.3602 11.3602 11.7387 11.7387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18737 PWs) bands (ev): -18.8797 -18.8797 -18.8788 -18.8788 -17.3021 -17.3021 -17.1469 -17.1469 -17.1364 -17.1364 -17.0637 -17.0637 -17.0416 -17.0416 -17.0331 -17.0331 -15.7044 -15.7044 -15.2614 -15.2614 -15.2565 -15.2565 -14.3949 -14.3949 -14.3924 -14.3924 -5.6636 -5.6636 -5.6295 -5.6295 -4.7909 -4.7909 -3.4992 -3.4992 -3.4816 -3.4816 -3.4391 -3.4391 -3.1913 -3.1913 -3.1475 -3.1475 -1.8725 -1.8725 -1.7912 -1.7912 -1.7062 -1.7062 -1.6716 -1.6716 -0.7882 -0.7882 -0.0483 -0.0483 0.2360 0.2360 0.7265 0.7265 1.2663 1.2663 1.3478 1.3478 1.4773 1.4773 1.4930 1.4930 1.5548 1.5548 1.6699 1.6699 1.6977 1.6977 1.7177 1.7177 1.7437 1.7437 1.8082 1.8082 1.9088 1.9088 1.9493 1.9493 2.0013 2.0013 3.4788 3.4788 4.2419 4.2419 8.3566 8.3566 9.0108 9.0108 9.7481 9.7481 10.2296 10.2296 10.6195 10.6195 10.8031 10.8031 11.0586 11.0586 11.2324 11.2324 11.7073 11.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18771 PWs) bands (ev): -18.8792 -18.8792 -18.8789 -18.8789 -17.3065 -17.3065 -17.1419 -17.1419 -17.1379 -17.1379 -17.0654 -17.0654 -17.0424 -17.0424 -17.0321 -17.0321 -15.7044 -15.7044 -15.2588 -15.2588 -15.2570 -15.2570 -14.3943 -14.3943 -14.3906 -14.3906 -5.6461 -5.6461 -5.6329 -5.6329 -4.8022 -4.8022 -3.5115 -3.5115 -3.4996 -3.4996 -3.4626 -3.4626 -3.1856 -3.1856 -3.1571 -3.1571 -1.8663 -1.8663 -1.7926 -1.7926 -1.7669 -1.7669 -1.6881 -1.6881 -0.8087 -0.8087 -0.1118 -0.1118 0.3518 0.3518 1.1518 1.1518 1.2166 1.2166 1.3382 1.3382 1.3688 1.3688 1.5069 1.5069 1.5845 1.5845 1.6947 1.6947 1.7132 1.7132 1.7185 1.7185 1.7589 1.7589 1.8211 1.8211 1.9302 1.9302 1.9750 1.9750 1.9789 1.9789 3.1210 3.1210 4.3326 4.3326 8.2446 8.2446 9.3347 9.3347 9.6125 9.6125 10.1171 10.1171 10.3457 10.3457 10.8589 10.8589 11.1028 11.1028 11.4319 11.4319 11.5751 11.5751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18684 PWs) bands (ev): -18.8789 -18.8789 -18.8789 -18.8789 -17.3040 -17.3040 -17.1384 -17.1384 -17.1374 -17.1374 -17.0769 -17.0769 -17.0412 -17.0412 -17.0298 -17.0298 -15.7044 -15.7044 -15.2572 -15.2572 -15.2569 -15.2569 -14.3925 -14.3925 -14.3925 -14.3925 -5.6333 -5.6333 -5.6325 -5.6325 -4.7961 -4.7961 -3.5178 -3.5178 -3.5107 -3.5107 -3.4890 -3.4890 -3.1864 -3.1864 -3.1590 -3.1590 -1.8222 -1.8222 -1.8060 -1.8060 -1.7666 -1.7666 -1.7221 -1.7221 -0.9989 -0.9989 0.1449 0.1449 0.4595 0.4595 1.1885 1.1885 1.2498 1.2498 1.2541 1.2541 1.3287 1.3287 1.4881 1.4881 1.5046 1.5046 1.6817 1.6817 1.6878 1.6878 1.7971 1.7971 1.8042 1.8042 1.8670 1.8670 1.9358 1.9358 1.9659 1.9659 1.9811 1.9811 3.4783 3.4783 3.6639 3.6639 8.6163 8.6163 9.3367 9.3367 10.0939 10.0939 10.1271 10.1271 10.1609 10.1609 10.2932 10.2932 11.4696 11.4697 11.5209 11.5209 11.5697 11.5698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18737 PWs) bands (ev): -18.8797 -18.8797 -18.8788 -18.8788 -17.3021 -17.3021 -17.1469 -17.1469 -17.1364 -17.1364 -17.0637 -17.0637 -17.0416 -17.0416 -17.0331 -17.0331 -15.7044 -15.7044 -15.2614 -15.2614 -15.2565 -15.2565 -14.3949 -14.3949 -14.3924 -14.3924 -5.6636 -5.6636 -5.6295 -5.6295 -4.7909 -4.7909 -3.4992 -3.4992 -3.4816 -3.4816 -3.4391 -3.4391 -3.1913 -3.1913 -3.1475 -3.1475 -1.8725 -1.8725 -1.7912 -1.7912 -1.7062 -1.7062 -1.6716 -1.6716 -0.7882 -0.7882 -0.0483 -0.0483 0.2360 0.2360 0.7265 0.7265 1.2663 1.2663 1.3478 1.3478 1.4773 1.4773 1.4930 1.4930 1.5548 1.5548 1.6699 1.6699 1.6977 1.6977 1.7177 1.7177 1.7437 1.7437 1.8082 1.8082 1.9088 1.9088 1.9493 1.9493 2.0013 2.0013 3.4788 3.4788 4.2419 4.2419 8.3566 8.3566 9.0108 9.0108 9.7481 9.7481 10.2296 10.2296 10.6195 10.6195 10.8031 10.8031 11.0586 11.0586 11.2324 11.2324 11.7073 11.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18670 PWs) bands (ev): -18.8805 -18.8805 -18.8786 -18.8786 -17.3000 -17.3000 -17.1531 -17.1531 -17.1349 -17.1349 -17.0584 -17.0584 -17.0392 -17.0392 -17.0343 -17.0343 -15.7044 -15.7044 -15.2658 -15.2658 -15.2560 -15.2560 -14.3966 -14.3966 -14.3931 -14.3931 -5.6925 -5.6925 -5.6260 -5.6260 -4.7862 -4.7862 -3.4833 -3.4833 -3.4677 -3.4677 -3.3704 -3.3704 -3.2107 -3.2107 -3.1202 -3.1202 -1.9064 -1.9064 -1.7750 -1.7750 -1.6606 -1.6606 -1.6220 -1.6220 -0.3855 -0.3855 -0.1223 -0.1223 0.0403 0.0403 0.0640 0.0640 1.2097 1.2097 1.3979 1.3979 1.4598 1.4598 1.4981 1.4981 1.6401 1.6401 1.6723 1.6723 1.6981 1.6981 1.7298 1.7298 1.7389 1.7389 1.7480 1.7480 1.8866 1.8866 1.9346 1.9346 2.0308 2.0308 3.6166 3.6166 4.6423 4.6423 8.1535 8.1535 8.7093 8.7093 9.8005 9.8005 10.3930 10.3930 10.6394 10.6394 10.9550 10.9550 11.0532 11.0532 11.2875 11.2875 11.3049 11.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18737 PWs) bands (ev): -18.8797 -18.8797 -18.8788 -18.8788 -17.3021 -17.3021 -17.1469 -17.1469 -17.1364 -17.1364 -17.0637 -17.0637 -17.0416 -17.0416 -17.0331 -17.0331 -15.7044 -15.7044 -15.2614 -15.2614 -15.2565 -15.2565 -14.3949 -14.3949 -14.3924 -14.3924 -5.6636 -5.6636 -5.6295 -5.6295 -4.7909 -4.7909 -3.4992 -3.4992 -3.4816 -3.4816 -3.4391 -3.4391 -3.1913 -3.1913 -3.1475 -3.1475 -1.8725 -1.8725 -1.7912 -1.7912 -1.7062 -1.7062 -1.6716 -1.6716 -0.7882 -0.7882 -0.0483 -0.0483 0.2360 0.2360 0.7265 0.7265 1.2663 1.2663 1.3478 1.3478 1.4773 1.4773 1.4930 1.4930 1.5548 1.5548 1.6699 1.6699 1.6977 1.6977 1.7177 1.7177 1.7437 1.7437 1.8082 1.8082 1.9088 1.9088 1.9493 1.9493 2.0013 2.0013 3.4788 3.4788 4.2419 4.2419 8.3566 8.3566 9.0108 9.0108 9.7481 9.7481 10.2296 10.2296 10.6195 10.6195 10.8031 10.8031 11.0586 11.0586 11.2324 11.2324 11.7073 11.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18771 PWs) bands (ev): -18.8792 -18.8792 -18.8789 -18.8789 -17.3065 -17.3065 -17.1419 -17.1419 -17.1379 -17.1379 -17.0654 -17.0654 -17.0424 -17.0424 -17.0321 -17.0321 -15.7044 -15.7044 -15.2588 -15.2588 -15.2570 -15.2570 -14.3943 -14.3943 -14.3906 -14.3906 -5.6461 -5.6461 -5.6329 -5.6329 -4.8022 -4.8022 -3.5115 -3.5115 -3.4996 -3.4996 -3.4626 -3.4626 -3.1856 -3.1856 -3.1571 -3.1571 -1.8663 -1.8663 -1.7926 -1.7926 -1.7669 -1.7669 -1.6881 -1.6881 -0.8087 -0.8087 -0.1118 -0.1118 0.3518 0.3518 1.1518 1.1518 1.2166 1.2166 1.3382 1.3382 1.3688 1.3688 1.5069 1.5069 1.5845 1.5845 1.6947 1.6947 1.7132 1.7132 1.7185 1.7185 1.7589 1.7589 1.8211 1.8211 1.9302 1.9302 1.9750 1.9750 1.9789 1.9789 3.1210 3.1210 4.3326 4.3326 8.2446 8.2446 9.3347 9.3347 9.6125 9.6125 10.1171 10.1171 10.3457 10.3457 10.8589 10.8589 11.1028 11.1028 11.4319 11.4319 11.5751 11.5752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18680 PWs) bands (ev): -18.8800 -18.8800 -18.8788 -18.8788 -17.2976 -17.2976 -17.1505 -17.1505 -17.1368 -17.1368 -17.0596 -17.0596 -17.0388 -17.0388 -17.0382 -17.0382 -15.7044 -15.7044 -15.2633 -15.2633 -15.2567 -15.2567 -14.3949 -14.3949 -14.3948 -14.3948 -5.6763 -5.6763 -5.6302 -5.6302 -4.7804 -4.7804 -3.5017 -3.5017 -3.4682 -3.4682 -3.3984 -3.3984 -3.1824 -3.1824 -3.1471 -3.1471 -1.8504 -1.8504 -1.8034 -1.8034 -1.6687 -1.6687 -1.6439 -1.6439 -0.6927 -0.6927 -0.1917 -0.1917 0.0552 0.0552 0.8324 0.8324 1.2560 1.2560 1.2784 1.2784 1.3540 1.3540 1.4882 1.4882 1.6215 1.6215 1.6362 1.6362 1.6840 1.6840 1.6969 1.6969 1.7477 1.7477 1.7566 1.7566 1.8937 1.8937 1.9641 1.9641 1.9713 1.9713 3.9766 3.9766 4.0100 4.0100 8.3051 8.3051 8.8853 8.8853 9.9588 9.9588 10.1817 10.1817 10.9015 10.9015 10.9682 10.9682 11.0766 11.0766 11.0902 11.0902 11.8989 11.8989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4122 ev ! total energy = -643.20157671 Ry Harris-Foulkes estimate = -643.20157671 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -327.20153836 Ry hartree contribution = 214.34709948 Ry xc contribution = -134.84893321 Ry ewald contribution = -395.49820462 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2TlBiF6.save init_run : 3.75s CPU 3.99s WALL ( 1 calls) electrons : 104.04s CPU 105.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 2.84s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 88.86s CPU 89.64s WALL ( 9 calls) sum_band : 12.38s CPU 12.97s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.13s WALL ( 10 calls) newd : 2.72s CPU 3.30s WALL ( 10 calls) mix_rho : 0.10s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 247 calls) cegterg : 85.74s CPU 86.44s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.41s WALL ( 117 calls) addusdens : 0.60s CPU 1.10s WALL ( 9 calls) Called by *egterg: h_psi : 63.07s CPU 63.77s WALL ( 647 calls) s_psi : 1.95s CPU 1.99s WALL ( 647 calls) g_psi : 0.07s CPU 0.08s WALL ( 517 calls) cdiaghg : 15.09s CPU 15.25s WALL ( 634 calls) cegterg:over : 3.12s CPU 3.00s WALL ( 517 calls) cegterg:upda : 2.40s CPU 2.42s WALL ( 517 calls) cegterg:last : 0.81s CPU 0.77s WALL ( 117 calls) cdiaghg:chol : 0.62s CPU 0.72s WALL ( 634 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 634 calls) cdiaghg:para : 0.96s CPU 1.03s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 56.61s CPU 57.29s WALL ( 647 calls) h_psi:vnl : 6.36s CPU 6.35s WALL ( 647 calls) add_vuspsi : 3.38s CPU 3.40s WALL ( 647 calls) General routines calbec : 3.96s CPU 3.92s WALL ( 764 calls) fft : 0.33s CPU 0.35s WALL ( 294 calls) ffts : 0.06s CPU 0.06s WALL ( 76 calls) fftw : 63.34s CPU 64.14s WALL ( 166864 calls) interpolate : 0.14s CPU 0.15s WALL ( 76 calls) Parallel routines fft_scatter : 29.50s CPU 29.93s WALL ( 167234 calls) PWSCF : 1m54.60s CPU 1m58.96s WALL This run was terminated on: 0: 1:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=