Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:58:21 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 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 144 58 15 9308 2370 333 Max 145 59 16 9315 2389 340 Sum 10437 4197 1137 670549 171393 24159 bravais-lattice index = 14 lattice parameter (alat) = 16.9490 a.u. unit-cell volume = 4064.6878 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 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)= 16.948952 celldm(2)= 1.000000 celldm(3)= 0.834831 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.834831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.197847 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Tl 13.00 204.38330 Tl( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4174155 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4174155 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4174155 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4174155 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2994618), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5989236), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2994618), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5989236), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2994618), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5989236), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 670549 G-vectors FFT dimensions: ( 120, 120, 100) Smooth grid: 171393 G-vectors FFT dimensions: ( 75, 75, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.13 Mb ( 608, 230) NL pseudopotentials 3.15 Mb ( 304, 680) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 9315) G-vector shells 0.03 Mb ( 4371) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.54 Mb ( 608, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 4.77 Mb ( 680, 2, 230) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 191.98631, renormalised to 192.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 107.1 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 1.2 total cpu time spent up to now is 44.4 secs total energy = -1424.52872800 Ry Harris-Foulkes estimate = -1425.47585787 Ry estimated scf accuracy < 1.25643008 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 2.3 total cpu time spent up to now is 65.5 secs total energy = -1424.81478768 Ry Harris-Foulkes estimate = -1425.34717102 Ry estimated scf accuracy < 1.02717643 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 85.9 secs total energy = -1424.80650835 Ry Harris-Foulkes estimate = -1425.21547461 Ry estimated scf accuracy < 22.93937488 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 2.2 total cpu time spent up to now is 104.2 secs total energy = -1425.04869199 Ry Harris-Foulkes estimate = -1425.07507161 Ry estimated scf accuracy < 0.67464715 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.7 total cpu time spent up to now is 120.9 secs total energy = -1425.06081703 Ry Harris-Foulkes estimate = -1425.06227009 Ry estimated scf accuracy < 0.01146293 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-06, avg # of iterations = 8.2 total cpu time spent up to now is 150.2 secs total energy = -1425.05156300 Ry Harris-Foulkes estimate = -1425.07256040 Ry estimated scf accuracy < 1.07898527 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-06, avg # of iterations = 3.0 total cpu time spent up to now is 170.5 secs total energy = -1425.06223947 Ry Harris-Foulkes estimate = -1425.06232324 Ry estimated scf accuracy < 0.00201726 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 186.0 secs total energy = -1425.06227789 Ry Harris-Foulkes estimate = -1425.06228868 Ry estimated scf accuracy < 0.00022353 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 202.8 secs total energy = -1425.06228854 Ry Harris-Foulkes estimate = -1425.06228911 Ry estimated scf accuracy < 0.00000496 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 224.4 secs total energy = -1425.06228940 Ry Harris-Foulkes estimate = -1425.06229009 Ry estimated scf accuracy < 0.00000327 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 242.0 secs total energy = -1425.06228963 Ry Harris-Foulkes estimate = -1425.06228971 Ry estimated scf accuracy < 0.00000033 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 2.1 total cpu time spent up to now is 260.8 secs total energy = -1425.06228968 Ry Harris-Foulkes estimate = -1425.06228971 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 278.2 secs total energy = -1425.06228970 Ry Harris-Foulkes estimate = -1425.06228970 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-11, avg # of iterations = 1.7 total cpu time spent up to now is 294.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21415 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.4095 -10.4095 -10.2536 -10.2536 -9.8040 -9.8040 -9.7960 -9.7960 -9.7568 -9.7568 -9.6467 -9.6467 -9.6240 -9.6240 -9.6230 -9.6230 -9.5344 -9.5344 -9.5197 -9.5197 -9.5017 -9.5017 -9.4983 -9.4983 -7.0009 -7.0009 -6.9504 -6.9504 -6.9467 -6.9467 -6.9358 -6.9358 -6.8999 -6.8999 -6.8994 -6.8994 -6.8987 -6.8987 -6.8905 -6.8905 -6.8886 -6.8886 -6.8828 -6.8828 -6.8639 -6.8639 -6.8635 -6.8635 -5.3763 -5.3763 -5.2792 -5.2792 -4.8631 -4.8631 -4.8087 -4.8087 -4.7525 -4.7525 -4.7505 -4.7505 -4.7319 -4.7319 -4.7239 -4.7239 -4.7181 -4.7181 -4.7170 -4.7170 -4.7140 -4.7140 -4.7074 -4.7074 -4.7028 -4.7028 -4.7003 -4.7003 -4.6981 -4.6981 -4.6969 -4.6969 -4.6874 -4.6874 -4.6852 -4.6852 -4.6724 -4.6724 -4.6690 -4.6690 -0.9022 -0.9022 -0.5547 -0.5547 -0.4590 -0.4590 -0.4165 -0.4165 0.0563 0.0563 0.0812 0.0812 0.1503 0.1503 0.3775 0.3775 0.5618 0.5618 0.5847 0.5847 0.9118 0.9118 1.0017 1.0017 1.3869 1.3869 1.4677 1.4677 1.7059 1.7059 1.7242 1.7242 1.8820 1.8820 1.8842 1.8842 1.8970 1.8970 1.9691 1.9691 2.1862 2.1862 2.2770 2.2770 2.3075 2.3075 2.3311 2.3311 2.3767 2.3767 2.4533 2.4533 2.5373 2.5373 2.5754 2.5754 2.5783 2.5783 2.6686 2.6686 2.7255 2.7255 2.7440 2.7440 2.7563 2.7563 2.8094 2.8094 2.9191 2.9191 2.9293 2.9293 2.9424 2.9424 2.9554 2.9554 3.0212 3.0212 3.2867 3.2867 3.7028 3.7028 3.7066 3.7066 6.0617 6.0617 6.5363 6.5363 6.9521 6.9521 7.4909 7.4909 7.9130 7.9130 7.9324 7.9324 7.9926 7.9926 8.1797 8.1797 8.4603 8.4603 8.5824 8.5824 8.5824 8.5824 8.9518 8.9518 8.9568 8.9568 9.0146 9.0146 9.1359 9.1359 9.3577 9.3577 9.4651 9.4651 9.4920 9.4920 9.8060 9.8060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2995 ( 21363 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.3717 -10.3717 -10.2516 -10.2516 -9.7967 -9.7967 -9.7675 -9.7675 -9.7665 -9.7665 -9.6997 -9.6997 -9.6337 -9.6337 -9.6273 -9.6273 -9.5294 -9.5294 -9.5259 -9.5259 -9.5139 -9.5139 -9.5039 -9.5039 -6.9917 -6.9917 -6.9529 -6.9529 -6.9474 -6.9474 -6.9379 -6.9379 -6.9008 -6.9008 -6.8996 -6.8996 -6.8986 -6.8986 -6.8925 -6.8925 -6.8878 -6.8878 -6.8842 -6.8842 -6.8638 -6.8638 -6.8634 -6.8634 -5.3313 -5.3313 -5.2616 -5.2616 -4.8454 -4.8454 -4.8003 -4.8003 -4.7622 -4.7622 -4.7543 -4.7543 -4.7458 -4.7458 -4.7374 -4.7374 -4.7187 -4.7187 -4.7182 -4.7182 -4.7141 -4.7141 -4.7106 -4.7106 -4.7051 -4.7051 -4.7036 -4.7036 -4.6982 -4.6982 -4.6981 -4.6981 -4.6881 -4.6881 -4.6872 -4.6872 -4.6710 -4.6710 -4.6688 -4.6688 -0.9031 -0.9031 -0.5456 -0.5456 -0.4475 -0.4475 -0.4168 -0.4168 -0.3072 -0.3072 0.0088 0.0088 0.2232 0.2232 0.3793 0.3793 0.7160 0.7160 0.8148 0.8148 0.9334 0.9334 1.1724 1.1724 1.3902 1.3902 1.5586 1.5586 1.7962 1.7962 1.8027 1.8027 1.8946 1.8946 1.9410 1.9410 1.9458 1.9458 1.9791 1.9791 2.1022 2.1022 2.1833 2.1833 2.1915 2.1915 2.2167 2.2167 2.3918 2.3918 2.4327 2.4327 2.4761 2.4761 2.5318 2.5318 2.5535 2.5535 2.5979 2.5979 2.6067 2.6067 2.6195 2.6195 2.7944 2.7944 2.8409 2.8409 2.8554 2.8554 2.8796 2.8796 2.9964 2.9964 3.0124 3.0124 3.0443 3.0443 3.2762 3.2762 3.5869 3.5869 3.6977 3.6977 6.4529 6.4529 6.7956 6.7956 7.2383 7.2383 7.5427 7.5427 7.8203 7.8203 7.8310 7.8310 7.9771 7.9771 8.2895 8.2895 8.3307 8.3307 8.6098 8.6098 8.6230 8.6230 8.8834 8.8834 8.9176 8.9176 8.9687 8.9687 9.0218 9.0218 9.1860 9.1860 9.4379 9.4379 9.4691 9.4691 9.6495 9.6495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5989 ( 21446 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8085 -16.8085 -16.8085 -16.8085 -16.7719 -16.7719 -16.7719 -16.7719 -10.2915 -10.2915 -10.2915 -10.2915 -9.7879 -9.7879 -9.7879 -9.7879 -9.7222 -9.7222 -9.7222 -9.7222 -9.6478 -9.6478 -9.6478 -9.6478 -9.5585 -9.5585 -9.5585 -9.5585 -9.4962 -9.4962 -9.4962 -9.4962 -6.9711 -6.9711 -6.9711 -6.9711 -6.9421 -6.9421 -6.9421 -6.9421 -6.9007 -6.9007 -6.9007 -6.9007 -6.8965 -6.8965 -6.8965 -6.8965 -6.8862 -6.8862 -6.8862 -6.8862 -6.8635 -6.8635 -6.8635 -6.8635 -5.2638 -5.2638 -5.2638 -5.2638 -4.8013 -4.8013 -4.8013 -4.8013 -4.7756 -4.7756 -4.7756 -4.7756 -4.7558 -4.7558 -4.7558 -4.7558 -4.7193 -4.7193 -4.7193 -4.7193 -4.7135 -4.7135 -4.7135 -4.7135 -4.7069 -4.7069 -4.7069 -4.7069 -4.6986 -4.6986 -4.6986 -4.6986 -4.6886 -4.6886 -4.6886 -4.6886 -4.6692 -4.6692 -4.6692 -4.6692 -0.8007 -0.8007 -0.8007 -0.8007 -0.4217 -0.4217 -0.4217 -0.4217 -0.2519 -0.2519 -0.2519 -0.2519 0.4503 0.4503 0.4503 0.4503 0.8807 0.8807 0.8807 0.8807 1.0782 1.0782 1.0782 1.0782 1.5825 1.5825 1.5825 1.5825 1.5961 1.5961 1.5961 1.5961 1.8054 1.8054 1.8054 1.8054 2.0664 2.0664 2.0664 2.0664 2.2621 2.2621 2.2621 2.2621 2.2920 2.2920 2.2920 2.2920 2.3810 2.3810 2.3810 2.3810 2.4460 2.4460 2.4460 2.4460 2.4689 2.4689 2.4689 2.4689 2.6569 2.6569 2.6569 2.6569 2.7268 2.7268 2.7268 2.7268 2.7925 2.7925 2.7925 2.7925 3.0466 3.0466 3.0466 3.0466 3.1595 3.1595 3.1595 3.1595 3.5845 3.5845 3.5845 3.5845 6.9376 6.9376 6.9376 6.9376 7.6304 7.6304 7.6304 7.6304 7.6886 7.6886 7.6886 7.6886 7.9947 7.9947 7.9947 7.9947 8.4946 8.4946 8.4946 8.4946 8.8134 8.8134 8.8134 8.8134 8.9460 8.9460 8.9460 8.9460 9.1600 9.1600 9.1600 9.1600 9.3910 9.3910 9.3910 9.3910 9.5046 9.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 21420 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.3690 -10.3690 -10.2896 -10.2896 -9.8026 -9.8026 -9.7955 -9.7955 -9.7370 -9.7370 -9.6865 -9.6865 -9.6724 -9.6724 -9.6334 -9.6334 -9.5188 -9.5188 -9.5000 -9.5000 -9.4884 -9.4884 -9.4775 -9.4775 -7.0009 -7.0009 -6.9506 -6.9506 -6.9472 -6.9472 -6.9349 -6.9349 -6.9018 -6.9018 -6.9006 -6.9006 -6.8963 -6.8963 -6.8905 -6.8905 -6.8866 -6.8866 -6.8805 -6.8805 -6.8679 -6.8679 -6.8636 -6.8636 -5.3360 -5.3360 -5.2868 -5.2868 -4.8637 -4.8637 -4.8137 -4.8137 -4.7566 -4.7566 -4.7528 -4.7528 -4.7334 -4.7334 -4.7293 -4.7293 -4.7149 -4.7149 -4.7140 -4.7140 -4.7120 -4.7120 -4.7084 -4.7084 -4.7053 -4.7053 -4.7000 -4.7000 -4.6987 -4.6987 -4.6951 -4.6951 -4.6942 -4.6942 -4.6882 -4.6882 -4.6772 -4.6772 -4.6574 -4.6574 -1.0198 -1.0198 -0.5681 -0.5681 -0.3965 -0.3965 -0.2383 -0.2383 -0.0600 -0.0600 0.0534 0.0534 0.1058 0.1058 0.3562 0.3562 0.4563 0.4563 0.6605 0.6605 0.8247 0.8247 1.0963 1.0963 1.4034 1.4034 1.5837 1.5837 1.6719 1.6719 1.7281 1.7281 1.8089 1.8089 1.8860 1.8860 1.9253 1.9253 2.1333 2.1333 2.1551 2.1551 2.2670 2.2670 2.3413 2.3413 2.3822 2.3822 2.4076 2.4076 2.4360 2.4360 2.5153 2.5153 2.5615 2.5615 2.5844 2.5844 2.6181 2.6181 2.6523 2.6523 2.7667 2.7667 2.7880 2.7880 2.7997 2.7997 2.8769 2.8769 2.9052 2.9052 2.9133 2.9133 3.0106 3.0106 3.1712 3.1712 3.2521 3.2521 3.3965 3.3965 3.8419 3.8419 6.1881 6.1881 6.6839 6.6839 7.0531 7.0531 7.3644 7.3644 7.6559 7.6559 7.9343 7.9343 8.0393 8.0393 8.2386 8.2386 8.4082 8.4082 8.5218 8.5218 8.6197 8.6197 8.7384 8.7384 8.9154 8.9154 9.1144 9.1144 9.1646 9.1646 9.3656 9.3656 9.4939 9.4939 9.6635 9.6635 9.7590 9.7590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.2995 ( 21388 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.3372 -10.3372 -10.2754 -10.2754 -9.8019 -9.8019 -9.7696 -9.7696 -9.7577 -9.7577 -9.7338 -9.7338 -9.6637 -9.6637 -9.6261 -9.6261 -9.5386 -9.5386 -9.5165 -9.5165 -9.4969 -9.4969 -9.4734 -9.4734 -6.9923 -6.9923 -6.9545 -6.9545 -6.9474 -6.9474 -6.9369 -6.9369 -6.9014 -6.9014 -6.9001 -6.9001 -6.8977 -6.8977 -6.8922 -6.8922 -6.8868 -6.8868 -6.8810 -6.8810 -6.8680 -6.8680 -6.8640 -6.8640 -5.3057 -5.3057 -5.2677 -5.2677 -4.8437 -4.8437 -4.8006 -4.8006 -4.7611 -4.7611 -4.7560 -4.7560 -4.7468 -4.7468 -4.7394 -4.7394 -4.7182 -4.7182 -4.7154 -4.7154 -4.7127 -4.7127 -4.7089 -4.7089 -4.7064 -4.7064 -4.7010 -4.7010 -4.7001 -4.7001 -4.6968 -4.6968 -4.6953 -4.6953 -4.6874 -4.6874 -4.6767 -4.6767 -4.6583 -4.6583 -0.9407 -0.9407 -0.5725 -0.5725 -0.4316 -0.4316 -0.3091 -0.3091 -0.2218 -0.2218 -0.0683 -0.0683 0.2078 0.2078 0.3117 0.3117 0.6288 0.6288 0.7242 0.7242 0.8485 0.8485 1.1119 1.1119 1.4542 1.4542 1.6175 1.6175 1.6753 1.6753 1.7427 1.7427 1.8577 1.8577 1.9019 1.9019 2.0231 2.0231 2.1361 2.1361 2.1496 2.1496 2.2132 2.2132 2.2431 2.2431 2.3213 2.3213 2.3842 2.3842 2.3986 2.3986 2.4362 2.4362 2.4905 2.4905 2.5340 2.5340 2.6051 2.6051 2.6695 2.6695 2.7146 2.7146 2.7554 2.7554 2.7820 2.7820 2.8166 2.8166 2.8975 2.8975 2.9960 2.9960 3.0882 3.0882 3.2585 3.2585 3.2815 3.2815 3.4939 3.4939 3.7706 3.7706 6.4650 6.4650 6.7171 6.7171 7.2402 7.2402 7.4990 7.4990 7.6427 7.6427 7.8259 7.8259 8.0477 8.0477 8.1400 8.1400 8.2733 8.2733 8.4241 8.4241 8.6057 8.6057 8.7078 8.7078 8.8445 8.8445 8.9762 8.9762 9.1544 9.1544 9.3509 9.3509 9.4676 9.4676 9.5740 9.5740 9.6950 9.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.5989 ( 21432 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.2830 -10.2830 -10.2784 -10.2784 -9.8269 -9.8269 -9.8075 -9.8075 -9.7268 -9.7268 -9.7089 -9.7089 -9.6584 -9.6584 -9.6192 -9.6192 -9.5788 -9.5788 -9.5743 -9.5743 -9.4864 -9.4864 -9.4623 -9.4623 -6.9740 -6.9740 -6.9714 -6.9714 -6.9422 -6.9422 -6.9412 -6.9412 -6.9007 -6.9007 -6.9003 -6.9003 -6.8966 -6.8966 -6.8964 -6.8964 -6.8869 -6.8869 -6.8813 -6.8813 -6.8681 -6.8681 -6.8644 -6.8644 -5.2775 -5.2775 -5.2456 -5.2456 -4.8027 -4.8027 -4.7933 -4.7933 -4.7768 -4.7768 -4.7633 -4.7633 -4.7565 -4.7565 -4.7550 -4.7550 -4.7209 -4.7209 -4.7173 -4.7173 -4.7134 -4.7134 -4.7097 -4.7097 -4.7075 -4.7075 -4.7025 -4.7025 -4.6997 -4.6997 -4.6984 -4.6984 -4.6964 -4.6964 -4.6865 -4.6865 -4.6762 -4.6762 -4.6591 -4.6591 -0.8059 -0.8059 -0.6681 -0.6681 -0.4831 -0.4831 -0.4497 -0.4497 -0.2118 -0.2118 -0.1357 -0.1357 0.2373 0.2373 0.4053 0.4053 0.7083 0.7083 0.7861 0.7861 0.8565 0.8565 1.1402 1.1402 1.4942 1.4942 1.6386 1.6386 1.6624 1.6624 1.7824 1.7824 1.8092 1.8092 1.8681 1.8681 1.9319 1.9319 2.0526 2.0526 2.0651 2.0651 2.1734 2.1734 2.2647 2.2647 2.2829 2.2829 2.3102 2.3102 2.3596 2.3596 2.4926 2.4926 2.5222 2.5222 2.6075 2.6075 2.6463 2.6463 2.6580 2.6580 2.6772 2.6772 2.7434 2.7434 2.7906 2.7906 2.9044 2.9044 2.9401 2.9401 3.0417 3.0417 3.0741 3.0741 3.1882 3.1882 3.3455 3.3455 3.5833 3.5833 3.6930 3.6930 6.6725 6.6725 6.7794 6.7794 7.4852 7.4852 7.5452 7.5452 7.6279 7.6279 7.7144 7.7144 7.8324 7.8324 7.9465 7.9465 8.3690 8.3690 8.4546 8.4546 8.6844 8.6844 8.7959 8.7959 8.8602 8.8602 8.9690 8.9690 9.0882 9.0882 9.2489 9.2489 9.3546 9.3546 9.5550 9.5550 9.6189 9.6189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 21376 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8118 -16.8118 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.3406 -10.3406 -10.2989 -10.2989 -9.8496 -9.8496 -9.7888 -9.7888 -9.7247 -9.7247 -9.6978 -9.6978 -9.6737 -9.6737 -9.6544 -9.6544 -9.5369 -9.5369 -9.4858 -9.4858 -9.4838 -9.4838 -9.4385 -9.4385 -7.0008 -7.0008 -6.9504 -6.9504 -6.9483 -6.9483 -6.9345 -6.9345 -6.9019 -6.9019 -6.8997 -6.8997 -6.8987 -6.8987 -6.8904 -6.8904 -6.8807 -6.8807 -6.8796 -6.8796 -6.8693 -6.8693 -6.8671 -6.8671 -5.3069 -5.3069 -5.2820 -5.2820 -4.8647 -4.8647 -4.8180 -4.8180 -4.7589 -4.7589 -4.7557 -4.7557 -4.7368 -4.7368 -4.7322 -4.7322 -4.7175 -4.7175 -4.7137 -4.7137 -4.7125 -4.7125 -4.7106 -4.7106 -4.7044 -4.7044 -4.6985 -4.6985 -4.6962 -4.6962 -4.6937 -4.6937 -4.6925 -4.6925 -4.6899 -4.6899 -4.6697 -4.6697 -4.6655 -4.6655 -1.0303 -1.0303 -0.6206 -0.6206 -0.3709 -0.3709 -0.2677 -0.2677 -0.2312 -0.2312 -0.0380 -0.0380 0.2768 0.2768 0.3288 0.3288 0.6050 0.6050 0.6474 0.6474 0.9403 0.9403 1.2396 1.2396 1.3321 1.3321 1.4121 1.4121 1.5128 1.5128 1.6010 1.6010 1.9245 1.9245 2.0201 2.0201 2.0335 2.0335 2.1364 2.1364 2.2316 2.2316 2.2403 2.2403 2.3106 2.3106 2.3604 2.3604 2.4521 2.4521 2.4784 2.4784 2.5092 2.5092 2.5338 2.5338 2.5861 2.5861 2.6372 2.6372 2.6751 2.6751 2.7177 2.7177 2.7408 2.7408 2.7800 2.7800 2.8573 2.8573 2.9080 2.9080 2.9456 2.9456 3.0251 3.0251 3.0954 3.0954 3.3364 3.3364 3.5421 3.5421 3.5625 3.5625 6.4735 6.4735 6.6313 6.6313 7.0544 7.0544 7.4488 7.4488 7.6259 7.6259 7.9374 7.9374 8.0592 8.0592 8.2626 8.2626 8.2869 8.2869 8.4792 8.4792 8.5942 8.5942 8.6676 8.6676 8.8494 8.8494 9.1402 9.1402 9.2395 9.2395 9.3457 9.3457 9.4822 9.4822 9.5799 9.5799 9.7632 9.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.2995 ( 21441 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8086 -16.8086 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.3134 -10.3134 -10.2810 -10.2810 -9.8168 -9.8168 -9.7769 -9.7769 -9.7625 -9.7625 -9.7371 -9.7371 -9.6758 -9.6758 -9.6480 -9.6480 -9.5665 -9.5665 -9.4781 -9.4781 -9.4701 -9.4701 -9.4673 -9.4673 -6.9928 -6.9928 -6.9558 -6.9558 -6.9476 -6.9476 -6.9364 -6.9364 -6.9010 -6.9010 -6.9002 -6.9002 -6.8990 -6.8990 -6.8918 -6.8918 -6.8824 -6.8824 -6.8797 -6.8797 -6.8698 -6.8698 -6.8675 -6.8675 -5.2862 -5.2862 -5.2676 -5.2676 -4.8423 -4.8423 -4.7996 -4.7996 -4.7613 -4.7613 -4.7561 -4.7561 -4.7487 -4.7487 -4.7394 -4.7394 -4.7185 -4.7185 -4.7163 -4.7163 -4.7130 -4.7130 -4.7100 -4.7100 -4.7043 -4.7043 -4.7003 -4.7003 -4.6983 -4.6983 -4.6960 -4.6960 -4.6931 -4.6931 -4.6914 -4.6914 -4.6686 -4.6686 -4.6647 -4.6647 -0.9308 -0.9308 -0.5549 -0.5549 -0.4030 -0.4030 -0.3205 -0.3205 -0.2725 -0.2725 -0.0857 -0.0857 0.2009 0.2009 0.2866 0.2866 0.5847 0.5847 0.6898 0.6898 0.8561 0.8561 0.9623 0.9623 1.4043 1.4043 1.4787 1.4787 1.6939 1.6939 1.8123 1.8123 1.9178 1.9178 2.0177 2.0177 2.0492 2.0492 2.1018 2.1018 2.2326 2.2326 2.2683 2.2683 2.2939 2.2939 2.3370 2.3370 2.3612 2.3612 2.4516 2.4516 2.4781 2.4781 2.5235 2.5235 2.5533 2.5533 2.5980 2.5980 2.6363 2.6363 2.6723 2.6723 2.7333 2.7333 2.7729 2.7729 2.8334 2.8334 2.9147 2.9147 3.0687 3.0687 3.0932 3.0932 3.1552 3.1552 3.3597 3.3597 3.6354 3.6354 3.6680 3.6680 6.4914 6.4914 6.6381 6.6381 7.1978 7.1978 7.4769 7.4769 7.6490 7.6490 7.8002 7.8002 7.9531 7.9531 8.0704 8.0704 8.2472 8.2472 8.3925 8.3925 8.5911 8.5911 8.6752 8.6752 8.8299 8.8299 9.0984 9.0984 9.1795 9.1795 9.3228 9.3228 9.4434 9.4434 9.5434 9.5434 9.7564 9.7565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.5989 ( 21410 PWs) bands (ev): -19.7721 -19.7721 -19.7721 -19.7721 -19.7652 -19.7652 -19.7652 -19.7652 -16.8119 -16.8119 -16.8119 -16.8119 -16.8085 -16.8085 -16.8085 -16.8085 -16.7720 -16.7720 -16.7719 -16.7719 -10.2720 -10.2720 -10.2714 -10.2714 -9.8128 -9.8128 -9.8064 -9.8064 -9.7413 -9.7413 -9.7263 -9.7263 -9.6958 -9.6958 -9.6680 -9.6680 -9.5563 -9.5563 -9.5475 -9.5475 -9.4580 -9.4580 -9.4578 -9.4578 -6.9746 -6.9746 -6.9735 -6.9735 -6.9419 -6.9419 -6.9413 -6.9413 -6.9010 -6.9010 -6.9001 -6.9001 -6.8968 -6.8968 -6.8956 -6.8956 -6.8831 -6.8831 -6.8804 -6.8804 -6.8701 -6.8701 -6.8679 -6.8679 -5.2647 -5.2647 -5.2549 -5.2549 -4.7977 -4.7977 -4.7934 -4.7934 -4.7645 -4.7645 -4.7612 -4.7612 -4.7564 -4.7564 -4.7538 -4.7538 -4.7207 -4.7207 -4.7191 -4.7191 -4.7122 -4.7122 -4.7109 -4.7109 -4.7052 -4.7052 -4.7026 -4.7026 -4.6988 -4.6988 -4.6973 -4.6973 -4.6941 -4.6941 -4.6922 -4.6922 -4.6672 -4.6672 -4.6640 -4.6640 -0.7059 -0.7059 -0.6592 -0.6592 -0.4541 -0.4541 -0.3616 -0.3616 -0.2986 -0.2986 -0.1397 -0.1397 0.1962 0.1962 0.3206 0.3206 0.5991 0.5991 0.6618 0.6618 0.7685 0.7685 0.7848 0.7848 1.6207 1.6207 1.6353 1.6353 1.6673 1.6673 1.7847 1.7847 1.8746 1.8746 1.9243 1.9243 1.9631 1.9631 2.0293 2.0293 2.2021 2.2021 2.2355 2.2355 2.2721 2.2721 2.3060 2.3060 2.4613 2.4613 2.4763 2.4763 2.4972 2.4972 2.5223 2.5223 2.5592 2.5592 2.5933 2.5933 2.6394 2.6394 2.6716 2.6716 2.7220 2.7220 2.7433 2.7433 2.9782 2.9782 2.9985 2.9985 3.0666 3.0666 3.1599 3.1599 3.2473 3.2473 3.2997 3.2997 3.7120 3.7120 3.7307 3.7307 6.5284 6.5284 6.6094 6.6094 7.4003 7.4003 7.4719 7.4719 7.5473 7.5473 7.5886 7.5886 7.7957 7.7957 7.8741 7.8741 8.2948 8.2948 8.4455 8.4455 8.6080 8.6080 8.8040 8.8040 8.9420 8.9420 9.0085 9.0085 9.1421 9.1421 9.3225 9.3225 9.4113 9.4113 9.4856 9.4856 9.6837 9.6837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2772 ev ! total energy = -1425.06228970 Ry Harris-Foulkes estimate = -1425.06228970 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -431.21160924 Ry hartree contribution = 319.51985199 Ry xc contribution = -387.32676737 Ry ewald contribution = -926.04376508 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Tl3BiCl6.save init_run : 6.86s CPU 7.24s WALL ( 1 calls) electrons : 271.30s CPU 283.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 5.45s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 221.78s CPU 226.12s WALL ( 15 calls) sum_band : 41.99s CPU 45.89s WALL ( 15 calls) v_of_rho : 0.46s CPU 0.47s WALL ( 15 calls) v_h : 0.03s CPU 0.04s WALL ( 15 calls) v_xc : 0.43s CPU 0.43s WALL ( 15 calls) newd : 6.84s CPU 10.65s WALL ( 15 calls) mix_rho : 0.33s CPU 0.33s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.55s WALL ( 279 calls) cegterg : 212.76s CPU 216.89s WALL ( 135 calls) Called by sum_band: sum_band:bec : 3.66s CPU 3.69s WALL ( 135 calls) addusdens : 4.69s CPU 8.35s WALL ( 15 calls) Called by *egterg: h_psi : 131.66s CPU 133.25s WALL ( 490 calls) s_psi : 20.30s CPU 20.23s WALL ( 490 calls) g_psi : 0.14s CPU 0.16s WALL ( 346 calls) cdiaghg : 40.80s CPU 40.95s WALL ( 472 calls) cegterg:over : 9.29s CPU 9.27s WALL ( 346 calls) cegterg:upda : 6.15s CPU 6.14s WALL ( 346 calls) cegterg:last : 3.28s CPU 3.28s WALL ( 135 calls) cdiaghg:chol : 1.72s CPU 1.78s WALL ( 472 calls) cdiaghg:inve : 1.46s CPU 1.52s WALL ( 472 calls) cdiaghg:para : 3.06s CPU 3.10s WALL ( 944 calls) Called by h_psi: h_psi:vloc : 99.13s CPU 100.31s WALL ( 490 calls) h_psi:vnl : 32.05s CPU 32.49s WALL ( 490 calls) add_vuspsi : 15.79s CPU 16.23s WALL ( 490 calls) General routines calbec : 23.21s CPU 23.22s WALL ( 625 calls) fft : 1.17s CPU 1.17s WALL ( 459 calls) ffts : 0.12s CPU 0.10s WALL ( 120 calls) fftw : 115.82s CPU 117.14s WALL ( 352096 calls) interpolate : 0.41s CPU 0.41s WALL ( 120 calls) Parallel routines fft_scatter : 79.35s CPU 80.08s WALL ( 352675 calls) PWSCF : 4m50.68s CPU 5m 6.36s WALL This run was terminated on: 0: 3:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=