Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 3: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 41 11 15147 3851 555 Max 102 42 12 15166 3895 567 Sum 3643 1483 409 545487 139433 20235 bravais-lattice index = 14 lattice parameter (alat) = 10.7677 a.u. unit-cell volume = 3307.2682 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 210.00 number of Kohn-Sham states= 252 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)= 10.767659 celldm(2)= 1.000000 celldm(3)= 3.058968 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 3.058968 ) 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 0.326908 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) Bi 15.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1089692), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1089692), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1089692), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1089692), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.1089692), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 545487 G-vectors FFT dimensions: ( 75, 75, 225) Smooth grid: 139433 G-vectors FFT dimensions: ( 48, 48, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.99 Mb ( 1038, 252) NL pseudopotentials 5.92 Mb ( 519, 748) Each V/rho on FFT grid 0.60 Mb ( 39375) Each G-vector array 0.12 Mb ( 15153) G-vector shells 0.05 Mb ( 7090) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.97 Mb ( 1038, 1008) Each subspace H/S matrix 0.97 Mb ( 252, 252) Each matrix 5.75 Mb ( 748, 2, 252) Arrays for rho mixing 4.81 Mb ( 39375, 8) Initial potential from superposition of free atoms starting charge 209.99122, renormalised to 210.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 38.5 secs total energy = -1713.89290393 Ry Harris-Foulkes estimate = -1715.85888248 Ry estimated scf accuracy < 2.45164155 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.6 total cpu time spent up to now is 74.5 secs total energy = -1710.86958138 Ry Harris-Foulkes estimate = -1719.51906504 Ry estimated scf accuracy < 37.64882876 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 7.4 total cpu time spent up to now is 118.9 secs total energy = -1714.98560205 Ry Harris-Foulkes estimate = -1715.80139589 Ry estimated scf accuracy < 3.31797717 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.8 total cpu time spent up to now is 140.7 secs total energy = -1715.37235061 Ry Harris-Foulkes estimate = -1715.38507759 Ry estimated scf accuracy < 0.03921735 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 7.8 total cpu time spent up to now is 183.2 secs total energy = -1715.37248497 Ry Harris-Foulkes estimate = -1715.38661749 Ry estimated scf accuracy < 0.05722210 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 4.4 total cpu time spent up to now is 210.5 secs total energy = -1715.37811856 Ry Harris-Foulkes estimate = -1715.38470731 Ry estimated scf accuracy < 0.03829154 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 2.3 total cpu time spent up to now is 231.0 secs total energy = -1715.38090965 Ry Harris-Foulkes estimate = -1715.38127695 Ry estimated scf accuracy < 0.00108469 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 6.4 total cpu time spent up to now is 266.0 secs total energy = -1715.38119428 Ry Harris-Foulkes estimate = -1715.38122908 Ry estimated scf accuracy < 0.00015481 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 286.4 secs total energy = -1715.38120332 Ry Harris-Foulkes estimate = -1715.38120962 Ry estimated scf accuracy < 0.00002757 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.1 total cpu time spent up to now is 307.6 secs total energy = -1715.38120613 Ry Harris-Foulkes estimate = -1715.38120674 Ry estimated scf accuracy < 0.00000252 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.1 total cpu time spent up to now is 331.8 secs total energy = -1715.38120663 Ry Harris-Foulkes estimate = -1715.38120668 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 355.5 secs total energy = -1715.38120666 Ry Harris-Foulkes estimate = -1715.38120667 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 2.9 total cpu time spent up to now is 379.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17429 PWs) bands (ev): -57.9839 -57.9839 -57.9839 -57.9839 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -30.8785 -30.8785 -30.8785 -30.8785 -30.8702 -30.8702 -30.8702 -30.8702 -30.8034 -30.8034 -30.8034 -30.8034 -22.2836 -22.2836 -22.2836 -22.2836 -22.2398 -22.2398 -22.2398 -22.2398 -22.1714 -22.1714 -22.1714 -22.1714 -22.1571 -22.1571 -22.1571 -22.1571 -22.1316 -22.1316 -22.1316 -22.1316 -21.9701 -21.9701 -21.9700 -21.9700 -14.3893 -14.3893 -14.3892 -14.3892 -14.3811 -14.3811 -14.3810 -14.3810 -14.3360 -14.3360 -14.3360 -14.3360 -14.2865 -14.2865 -14.2865 -14.2865 -11.4524 -11.4524 -11.4522 -11.4522 -11.4114 -11.4114 -11.4113 -11.4113 -11.3833 -11.3833 -11.3833 -11.3833 -11.3655 -11.3655 -11.3655 -11.3655 -11.3513 -11.3513 -11.3512 -11.3512 -11.2671 -11.2671 -11.2671 -11.2671 -4.6048 -4.6048 -4.4644 -4.4644 -3.8095 -3.8095 -3.4441 -3.4441 -2.7785 -2.7785 -2.7653 -2.7653 -2.6786 -2.6786 -2.6557 -2.6557 -2.3532 -2.3532 -2.1936 -2.1936 -2.1630 -2.1630 -2.1257 -2.1257 -1.3884 -1.3884 -1.0714 -1.0714 0.9349 0.9349 1.0125 1.0125 2.9963 2.9963 4.2637 4.2637 4.6273 4.6273 4.7368 4.7368 4.7777 4.7777 4.7847 4.7847 4.7934 4.7934 4.8122 4.8122 4.8801 4.8801 4.9056 4.9056 4.9486 4.9486 5.1256 5.1256 5.4718 5.4718 5.5433 5.5433 5.5610 5.5610 5.7655 5.7655 5.8037 5.8037 5.9189 5.9189 6.1489 6.1489 6.2834 6.2834 6.4090 6.4090 6.4332 6.4332 6.5512 6.5512 6.5582 6.5582 7.3502 7.3502 7.4474 7.4474 7.5596 7.5596 7.5682 7.5682 7.6882 7.6882 7.7470 7.7470 7.7551 7.7551 7.8055 7.8055 7.8859 7.8859 7.9487 7.9487 8.5939 8.5939 8.6099 8.6099 8.6512 8.6512 8.6669 8.6669 8.7328 8.7328 8.7674 8.7674 8.8124 8.8124 9.9978 9.9978 10.3826 10.3826 10.3983 10.3983 10.4563 10.4563 10.5092 10.5092 10.6248 10.6248 10.7058 10.7058 11.4539 11.4539 11.7152 11.7152 12.0204 12.0204 12.4667 12.4667 12.5237 12.5237 12.5626 12.5626 12.5680 12.5680 12.5961 12.5961 12.6049 12.6049 12.6245 12.6245 12.7120 12.7120 12.7545 12.7545 12.8268 12.8268 12.9556 12.9556 12.9746 12.9746 13.0631 13.0631 13.1185 13.1185 13.2785 13.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1631 0.1631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1090 ( 17477 PWs) bands (ev): -57.9839 -57.9839 -57.9839 -57.9839 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -57.9657 -30.8785 -30.8785 -30.8785 -30.8785 -30.8702 -30.8702 -30.8702 -30.8702 -30.8035 -30.8035 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5.2165 5.2165 5.5446 5.5446 5.5532 5.5532 5.5897 5.5897 5.7441 5.7441 5.7747 5.7747 5.8836 5.8836 6.2743 6.2743 6.3933 6.3933 6.4379 6.4379 6.4645 6.4645 6.5233 6.5233 6.8190 6.8190 7.0077 7.0077 7.3333 7.3333 7.5027 7.5027 7.5549 7.5549 7.5578 7.5578 7.6181 7.6181 7.7490 7.7490 7.7531 7.7531 7.8902 7.8902 7.9004 7.9004 8.6259 8.6259 8.6297 8.6297 8.6428 8.6428 8.7005 8.7005 8.7761 8.7761 8.7971 8.7971 9.2694 9.2694 9.8931 9.8931 10.2285 10.2285 10.2676 10.2676 10.5037 10.5037 10.6189 10.6189 10.6231 10.6231 10.6696 10.6696 11.5642 11.5642 11.6928 11.6928 12.2951 12.2951 12.4637 12.4637 12.5059 12.5059 12.5508 12.5508 12.5936 12.5936 12.6050 12.6050 12.6134 12.6134 12.6187 12.6187 12.7134 12.7134 12.7255 12.7255 12.7383 12.7383 12.9584 12.9584 12.9651 12.9651 13.0135 13.0135 13.0876 13.0876 13.1191 13.1191 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 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6.8553 6.8553 6.8678 6.8678 6.9018 6.9018 7.0337 7.0337 7.1297 7.1297 7.2696 7.2696 7.3630 7.3630 7.4941 7.4941 7.5617 7.5617 7.6597 7.6597 7.9115 7.9115 7.9533 7.9533 8.0149 8.0149 8.0537 8.0537 8.1088 8.1088 8.3303 8.3303 8.4474 8.4474 8.5753 8.5753 8.5992 8.5992 9.1314 9.1314 9.7871 9.7871 9.8211 9.8211 9.9196 9.9196 10.0697 10.0697 10.1294 10.1294 10.9094 10.9094 10.9985 10.9985 11.3887 11.3887 11.6702 11.6702 11.7320 11.7320 11.9809 11.9809 12.3644 12.3644 12.4518 12.4518 12.6153 12.6153 12.7212 12.7212 12.7931 12.7931 12.8605 12.8605 12.9903 12.9903 13.0928 13.0928 13.1547 13.1547 13.2853 13.2853 13.3941 13.3941 13.3973 13.3973 13.5178 13.5178 13.5902 13.5902 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1090 ( 17448 PWs) bands (ev): -57.9808 -57.9808 -57.9808 -57.9808 -57.9677 -57.9677 -57.9677 -57.9677 -57.9668 -57.9668 -57.9668 -57.9668 -30.8733 -30.8733 -30.8697 -30.8697 -30.8673 -30.8673 -30.8634 -30.8634 -30.8157 -30.8157 -30.8153 -30.8153 -22.2895 -22.2895 -22.2699 -22.2699 -22.2635 -22.2635 -22.2411 -22.2411 -22.1413 -22.1413 -22.1411 -22.1411 -22.1367 -22.1367 -22.1362 -22.1362 -22.1269 -22.1269 -22.1266 -22.1266 -22.0195 -22.0195 -22.0172 -22.0172 -14.3889 -14.3889 -14.3888 -14.3888 -14.3832 -14.3832 -14.3831 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7.9527 7.9527 8.0175 8.0175 8.0317 8.0317 8.0944 8.0944 8.3050 8.3050 8.4244 8.4244 8.5200 8.5200 8.6908 8.6908 9.4641 9.4641 9.7932 9.7932 9.8536 9.8536 9.9033 9.9033 10.0084 10.0084 10.0694 10.0694 10.9215 10.9215 10.9642 10.9642 11.4803 11.4803 11.6636 11.6636 11.8224 11.8224 12.0594 12.0594 12.1090 12.1090 12.3881 12.3881 12.5440 12.5440 12.6548 12.6548 12.7999 12.7999 12.8945 12.8945 13.0463 13.0463 13.0788 13.0788 13.2397 13.2397 13.3163 13.3163 13.3825 13.3825 13.4458 13.4458 13.4660 13.4660 13.5400 13.5400 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 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9.5047 9.5047 9.6896 9.6896 9.7340 9.7340 10.6520 10.6520 11.1333 11.1333 11.5871 11.5871 11.7750 11.7750 11.8909 11.8909 12.2995 12.2995 12.3140 12.3140 12.5725 12.5725 12.6231 12.6231 12.6617 12.6617 12.9700 12.9700 13.1007 13.1007 13.1413 13.1413 13.2542 13.2542 13.3286 13.3286 13.3764 13.3764 13.4063 13.4063 13.5366 13.5366 13.6742 13.6742 13.7318 13.7318 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1090 ( 17428 PWs) bands (ev): -57.9739 -57.9739 -57.9738 -57.9738 -57.9738 -57.9738 -57.9737 -57.9737 -57.9677 -57.9677 -57.9677 -57.9677 -30.8668 -30.8668 -30.8668 -30.8668 -30.8442 -30.8442 -30.8442 -30.8442 -30.8414 -30.8414 -30.8414 -30.8414 -22.2926 -22.2926 -22.2926 -22.2926 -22.1935 -22.1935 -22.1934 -22.1934 -22.1870 -22.1870 -22.1869 -22.1869 -22.0998 -22.0998 -22.0998 -22.0998 -22.0934 -22.0934 -22.0934 -22.0934 -22.0894 -22.0894 -22.0894 -22.0894 -14.3883 -14.3883 -14.3882 -14.3882 -14.3853 -14.3853 -14.3852 -14.3852 -14.3187 -14.3187 -14.3187 -14.3187 -14.3025 -14.3025 -14.3025 -14.3025 -11.4491 -11.4491 -11.4490 -11.4490 -11.4329 -11.4329 -11.4329 -11.4329 -11.3854 -11.3854 -11.3854 -11.3854 -11.3805 -11.3805 -11.3805 -11.3805 -11.3015 -11.3015 -11.3015 -11.3015 -11.2769 -11.2769 -11.2769 -11.2769 -3.7976 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12.4532 12.4605 12.4605 12.7657 12.7657 12.8330 12.8330 12.9617 12.9617 13.1481 13.1481 13.2240 13.2240 13.2519 13.2519 13.2771 13.2771 13.3603 13.3603 13.4477 13.4477 13.5432 13.5432 13.6567 13.6567 13.6822 13.6823 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 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k = 0.2500 0.4330-0.0000 ( 17390 PWs) bands (ev): -57.9758 -57.9758 -57.9758 -57.9758 -57.9698 -57.9698 -57.9698 -57.9698 -57.9697 -57.9697 -57.9697 -57.9697 -30.8601 -30.8601 -30.8601 -30.8601 -30.8574 -30.8574 -30.8574 -30.8574 -30.8349 -30.8349 -30.8349 -30.8349 -22.2582 -22.2582 -22.2582 -22.2582 -22.2487 -22.2487 -22.2487 -22.2487 -22.1766 -22.1766 -22.1765 -22.1765 -22.1032 -22.1032 -22.1032 -22.1032 -22.0978 -22.0978 -22.0978 -22.0978 -22.0709 -22.0709 -22.0709 -22.0709 -14.3887 -14.3887 -14.3887 -14.3887 -14.3848 -14.3848 -14.3847 -14.3847 -14.3189 -14.3189 -14.3189 -14.3189 -14.3024 -14.3024 -14.3023 -14.3023 -11.4492 -11.4492 -11.4492 -11.4492 -11.4309 -11.4309 -11.4308 -11.4308 -11.3972 -11.3972 -11.3972 -11.3972 -11.3683 -11.3683 -11.3682 -11.3682 -11.3062 -11.3062 -11.3062 -11.3062 -11.2745 -11.2745 -11.2745 -11.2745 -3.9043 -3.9043 -3.7480 -3.7480 -3.4330 -3.4330 -3.3264 -3.3264 -3.1845 -3.1845 -3.1513 -3.1513 -3.1014 -3.1014 -2.9146 -2.9146 -2.7118 -2.7118 -2.6833 -2.6833 -2.3249 -2.3249 -2.3150 -2.3150 -0.8295 -0.8295 -0.5680 -0.5680 -0.0700 -0.0700 0.0836 0.0836 3.7031 3.7031 4.0533 4.0533 4.3405 4.3405 4.4453 4.4453 4.5157 4.5157 4.7024 4.7024 4.9273 4.9273 4.9340 4.9340 5.0839 5.0839 5.1942 5.1942 5.3824 5.3824 5.4359 5.4359 5.6049 5.6049 5.6862 5.6862 5.8000 5.8000 5.8031 5.8031 5.8805 5.8805 5.9353 5.9353 6.3358 6.3358 6.6577 6.6577 6.9379 6.9379 6.9795 6.9795 7.0762 7.0762 7.1280 7.1280 7.1982 7.1982 7.3737 7.3737 7.6069 7.6069 7.7057 7.7057 7.7428 7.7428 7.7943 7.7943 7.9037 7.9037 7.9262 7.9262 7.9573 7.9573 8.0760 8.0760 8.0924 8.0924 8.1362 8.1362 8.2533 8.2533 8.3264 8.3264 8.6936 8.6936 8.8945 8.8945 9.2656 9.2656 9.3712 9.3712 9.4561 9.4561 9.5063 9.5063 9.5860 9.5860 9.6223 9.6223 10.7299 10.7299 10.9416 10.9416 11.2794 11.2794 11.5907 11.5907 12.1263 12.1263 12.3986 12.3986 12.4602 12.4602 12.5803 12.5803 12.6721 12.6721 12.7312 12.7312 12.8063 12.8063 12.8975 12.8975 12.9483 12.9483 13.2846 13.2846 13.3722 13.3722 13.3992 13.3992 13.4806 13.4806 13.5688 13.5688 13.6295 13.6295 13.6611 13.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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4.3693 4.3693 4.4254 4.4254 4.4771 4.4771 4.7332 4.7332 4.8366 4.8366 5.1519 5.1519 5.2684 5.2684 5.4442 5.4442 5.4955 5.4955 5.5371 5.5371 5.6012 5.6012 5.7875 5.7875 5.8026 5.8026 6.0516 6.0516 6.3168 6.3168 6.4417 6.4417 6.7009 6.7009 6.8676 6.8676 6.9212 6.9212 7.0696 7.0696 7.1257 7.1257 7.2238 7.2238 7.3259 7.3259 7.4261 7.4261 7.5222 7.5222 7.7451 7.7451 7.7613 7.7613 7.8612 7.8612 7.8943 7.8943 7.9616 7.9616 8.0298 8.0298 8.1227 8.1227 8.1440 8.1440 8.2698 8.2698 8.3009 8.3009 8.8194 8.8194 8.9692 8.9692 9.2745 9.2745 9.3962 9.3962 9.4839 9.4839 9.4991 9.4991 9.5855 9.5855 9.6058 9.6058 10.8258 10.8258 10.9258 10.9258 11.3885 11.3885 11.7392 11.7392 11.8026 11.8026 12.1651 12.1651 12.4792 12.4792 12.4973 12.4973 12.6513 12.6513 12.7765 12.7765 12.9189 12.9189 12.9775 12.9775 13.1076 13.1076 13.2548 13.2548 13.3233 13.3233 13.4468 13.4468 13.4839 13.4839 13.5257 13.5257 13.6369 13.6370 13.6513 13.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-22.2583 -22.2487 -22.2487 -22.2487 -22.2487 -22.1766 -22.1766 -22.1766 -22.1766 -22.1032 -22.1032 -22.1032 -22.1032 -22.0978 -22.0978 -22.0978 -22.0978 -22.0709 -22.0709 -22.0709 -22.0709 -14.3887 -14.3887 -14.3887 -14.3887 -14.3848 -14.3848 -14.3847 -14.3847 -14.3189 -14.3189 -14.3189 -14.3189 -14.3024 -14.3024 -14.3023 -14.3023 -11.4492 -11.4492 -11.4492 -11.4492 -11.4309 -11.4309 -11.4308 -11.4308 -11.3972 -11.3972 -11.3972 -11.3972 -11.3683 -11.3683 -11.3682 -11.3682 -11.3062 -11.3062 -11.3062 -11.3062 -11.2745 -11.2745 -11.2745 -11.2745 -3.8762 -3.8762 -3.8031 -3.8031 -3.3508 -3.3508 -3.3045 -3.3045 -3.2456 -3.2456 -3.2140 -3.2140 -3.0292 -3.0292 -2.9472 -2.9472 -2.7027 -2.7027 -2.6888 -2.6888 -2.3226 -2.3226 -2.3176 -2.3176 -0.7648 -0.7648 -0.6344 -0.6344 -0.0325 -0.0325 0.0442 0.0442 3.8887 3.8887 4.1712 4.1712 4.3285 4.3285 4.3693 4.3693 4.4254 4.4254 4.4771 4.4771 4.7332 4.7332 4.8366 4.8366 5.1519 5.1519 5.2684 5.2684 5.4442 5.4442 5.4955 5.4955 5.5371 5.5371 5.6012 5.6012 5.7875 5.7875 5.8026 5.8026 6.0516 6.0516 6.3168 6.3168 6.4417 6.4417 6.7009 6.7009 6.8676 6.8676 6.9212 6.9212 7.0696 7.0696 7.1257 7.1257 7.2238 7.2238 7.3259 7.3259 7.4261 7.4261 7.5223 7.5223 7.7451 7.7451 7.7613 7.7613 7.8612 7.8612 7.8942 7.8942 7.9616 7.9616 8.0298 8.0298 8.1227 8.1227 8.1440 8.1440 8.2698 8.2698 8.3009 8.3009 8.8194 8.8194 8.9692 8.9692 9.2745 9.2745 9.3962 9.3962 9.4839 9.4839 9.4991 9.4991 9.5855 9.5855 9.6058 9.6058 10.8258 10.8258 10.9258 10.9258 11.3885 11.3885 11.7392 11.7392 11.8026 11.8026 12.1651 12.1651 12.4792 12.4792 12.4973 12.4973 12.6513 12.6513 12.7765 12.7765 12.9189 12.9189 12.9775 12.9775 13.1076 13.1076 13.2548 13.2548 13.3233 13.3233 13.4468 13.4468 13.4839 13.4839 13.5257 13.5257 13.6370 13.6370 13.6513 13.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9755 ev ! total energy = -1715.38120666 Ry Harris-Foulkes estimate = -1715.38120667 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -621.14168722 Ry hartree contribution = 400.43514537 Ry xc contribution = -435.25069147 Ry ewald contribution = -1059.42376896 Ry smearing contrib. (-TS) = -0.00020439 Ry convergence has been achieved in 13 iterations Writing output data file Ta3xBiS3x2.save init_run : 13.80s CPU 9.91s WALL ( 1 calls) electrons : 472.55s CPU 365.95s WALL ( 1 calls) Called by init_run: wfcinit : 9.14s CPU 6.63s WALL ( 1 calls) potinit : 0.53s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 339.16s CPU 289.54s WALL ( 13 calls) sum_band : 106.97s CPU 58.43s WALL ( 13 calls) v_of_rho : 0.91s CPU 0.47s WALL ( 14 calls) v_h : 0.06s CPU 0.03s WALL ( 14 calls) v_xc : 0.85s CPU 0.44s WALL ( 14 calls) newd : 25.82s CPU 17.61s WALL ( 14 calls) mix_rho : 0.53s CPU 0.28s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.96s CPU 1.03s WALL ( 243 calls) cegterg : 312.78s CPU 275.92s WALL ( 117 calls) Called by sum_band: sum_band:bec : 11.52s CPU 5.85s WALL ( 117 calls) addusdens : 20.10s CPU 13.50s WALL ( 13 calls) Called by *egterg: h_psi : 157.57s CPU 119.37s WALL ( 592 calls) s_psi : 29.10s CPU 29.05s WALL ( 592 calls) g_psi : 0.40s CPU 0.41s WALL ( 466 calls) cdiaghg : 85.95s CPU 87.34s WALL ( 583 calls) cegterg:over : 16.59s CPU 16.57s WALL ( 466 calls) cegterg:upda : 13.27s CPU 13.53s WALL ( 466 calls) cegterg:last : 5.63s CPU 5.63s WALL ( 117 calls) cdiaghg:chol : 5.88s CPU 6.05s WALL ( 583 calls) cdiaghg:inve : 4.47s CPU 4.58s WALL ( 583 calls) cdiaghg:para : 8.89s CPU 9.03s WALL ( 1166 calls) Called by h_psi: h_psi:vloc : 107.08s CPU 69.25s WALL ( 592 calls) h_psi:vnl : 49.27s CPU 49.15s WALL ( 592 calls) add_vuspsi : 25.27s CPU 25.36s WALL ( 592 calls) General routines calbec : 49.06s CPU 36.55s WALL ( 709 calls) fft : 2.18s CPU 1.14s WALL ( 418 calls) ffts : 0.21s CPU 0.10s WALL ( 108 calls) fftw : 124.99s CPU 75.40s WALL ( 374920 calls) interpolate : 0.63s CPU 0.32s WALL ( 108 calls) Parallel routines fft_scatter : 52.06s CPU 35.45s WALL ( 375446 calls) PWSCF : 8m14.97s CPU 6m28.06s WALL This run was terminated on: 19: 9:33 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=