Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:36 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 B.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 71 39 11 3525 1443 213 Max 72 40 12 3531 1471 217 Sum 5173 2877 793 254081 104819 15451 bravais-lattice index = 14 lattice parameter (alat) = 19.0843 a.u. unit-cell volume = 2567.6073 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 325.0000 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)= 19.084343 celldm(2)= 0.549262 celldm(3)= 0.678483 celldm(4)= 0.132083 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 0.549262 0.000000 ) a(3) = ( 0.000000 0.089616 0.672539 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.820624 -0.242600 ) b(3) = ( 0.000000 0.000000 1.486904 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 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 0.4956345), wk = 0.0555556 k( 3) = ( 0.0000000 0.4551559 -0.0606499), wk = 0.0555556 k( 4) = ( 0.0000000 0.4551559 0.4349846), wk = 0.0555556 k( 5) = ( 0.0000000 0.4551559 -0.5562844), wk = 0.0555556 k( 6) = ( 0.0000000 -0.9103119 0.1212998), wk = 0.0277778 k( 7) = ( 0.0000000 -0.9103119 0.6169344), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.4956345), wk = 0.1111111 k( 10) = ( 0.3333333 0.4551559 -0.0606499), wk = 0.1111111 k( 11) = ( 0.3333333 0.4551559 0.4349846), wk = 0.1111111 k( 12) = ( 0.3333333 0.4551559 -0.5562844), wk = 0.1111111 k( 13) = ( 0.3333333 -0.9103119 0.1212998), wk = 0.0555556 k( 14) = ( 0.3333333 -0.9103119 0.6169344), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 254081 G-vectors FFT dimensions: ( 120, 64, 75) Smooth grid: 104819 G-vectors FFT dimensions: ( 81, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 372, 144) NL pseudopotentials 0.90 Mb ( 186, 316) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.03 Mb ( 3531) G-vector shells 0.03 Mb ( 3449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 372, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.39 Mb ( 316, 2, 144) Arrays for rho mixing 1.88 Mb ( 15360, 8) Initial potential from superposition of free atoms starting charge 119.98709, renormalised to 120.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 74.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs total energy = -836.29866167 Ry Harris-Foulkes estimate = -836.92695136 Ry estimated scf accuracy < 0.82569424 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 4.6 total cpu time spent up to now is 36.5 secs total energy = -836.07116502 Ry Harris-Foulkes estimate = -837.01262946 Ry estimated scf accuracy < 3.57614896 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 5.0 negative rho (up, down): 1.531E-02 0.000E+00 total cpu time spent up to now is 53.0 secs total energy = -747.76597289 Ry Harris-Foulkes estimate = -889.71769145 Ry estimated scf accuracy < 142454.32539361 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 9.7 total cpu time spent up to now is 71.3 secs total energy = -836.29195875 Ry Harris-Foulkes estimate = -836.23808544 Ry estimated scf accuracy < 5.34545345 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.3 secs total energy = -836.61339249 Ry Harris-Foulkes estimate = -836.47636288 Ry estimated scf accuracy < 2.89112570 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.6 secs total energy = -836.67541434 Ry Harris-Foulkes estimate = -836.64928533 Ry estimated scf accuracy < 0.29283952 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 97.3 secs total energy = -836.64156508 Ry Harris-Foulkes estimate = -836.71555000 Ry estimated scf accuracy < 4.34407169 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.2 secs total energy = -836.68082401 Ry Harris-Foulkes estimate = -836.68252645 Ry estimated scf accuracy < 0.27091566 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 114.4 secs total energy = -836.67512117 Ry Harris-Foulkes estimate = -836.68991596 Ry estimated scf accuracy < 0.99404310 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 122.6 secs total energy = -836.68221431 Ry Harris-Foulkes estimate = -836.68247269 Ry estimated scf accuracy < 0.25588456 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.2 secs total energy = -836.68210764 Ry Harris-Foulkes estimate = -836.68239614 Ry estimated scf accuracy < 0.24513527 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.7 secs total energy = -836.63585435 Ry Harris-Foulkes estimate = -836.68229878 Ry estimated scf accuracy < 0.23691179 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 149.4 secs total energy = -836.21875414 Ry Harris-Foulkes estimate = -836.99154139 Ry estimated scf accuracy < 53.74597715 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 160.3 secs total energy = -836.67943575 Ry Harris-Foulkes estimate = -836.67817526 Ry estimated scf accuracy < 0.02326988 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 3.4 total cpu time spent up to now is 169.3 secs total energy = -836.67985069 Ry Harris-Foulkes estimate = -836.67975882 Ry estimated scf accuracy < 0.00276754 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 5.7 total cpu time spent up to now is 179.8 secs total energy = -836.67989125 Ry Harris-Foulkes estimate = -836.67990964 Ry estimated scf accuracy < 0.00313899 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.1 total cpu time spent up to now is 187.7 secs total energy = -836.67990824 Ry Harris-Foulkes estimate = -836.67990737 Ry estimated scf accuracy < 0.00081523 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 195.5 secs total energy = -836.67989265 Ry Harris-Foulkes estimate = -836.67991440 Ry estimated scf accuracy < 0.00140333 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.1 total cpu time spent up to now is 203.1 secs total energy = -836.67990029 Ry Harris-Foulkes estimate = -836.67990136 Ry estimated scf accuracy < 0.00012615 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 210.9 secs total energy = -836.67989683 Ry Harris-Foulkes estimate = -836.67990136 Ry estimated scf accuracy < 0.00012402 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 219.8 secs total energy = -836.67989949 Ry Harris-Foulkes estimate = -836.67990228 Ry estimated scf accuracy < 0.00014535 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.1 total cpu time spent up to now is 227.6 secs total energy = -836.67990031 Ry Harris-Foulkes estimate = -836.67990065 Ry estimated scf accuracy < 0.00000875 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-09, avg # of iterations = 1.1 total cpu time spent up to now is 235.4 secs total energy = -836.67990045 Ry Harris-Foulkes estimate = -836.67990047 Ry estimated scf accuracy < 0.00000024 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 245.6 secs total energy = -836.67990047 Ry Harris-Foulkes estimate = -836.67990048 Ry estimated scf accuracy < 0.00000020 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 254.3 secs total energy = -836.67990048 Ry Harris-Foulkes estimate = -836.67990048 Ry estimated scf accuracy < 0.00000007 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 263.0 secs total energy = -836.67990048 Ry Harris-Foulkes estimate = -836.67990048 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 271.3 secs total energy = -836.67990048 Ry Harris-Foulkes estimate = -836.67990048 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 279.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13105 PWs) bands (ev): -7.2431 -7.2431 -7.0523 -7.0523 -6.0753 -6.0753 -5.9572 -5.9572 -5.8813 -5.8813 -5.8748 -5.8748 -5.5451 -5.5451 -5.5451 -5.5451 -5.5099 -5.5099 -5.5039 -5.5039 -5.4523 -5.4523 -5.4497 -5.4497 -5.4470 -5.4470 -5.4113 -5.4113 -5.4066 -5.4066 -5.3045 -5.3045 -5.2981 -5.2981 -5.1966 -5.1966 -3.4138 -3.4138 -3.4083 -3.4083 -3.3827 -3.3827 -3.3692 -3.3692 -3.3622 -3.3622 -3.3490 -3.3490 -3.3074 -3.3074 -3.3040 -3.3040 -3.2921 -3.2921 -3.2815 -3.2815 -3.2594 -3.2594 -3.2415 -3.2415 -3.2355 -3.2355 -3.2206 -3.2206 -3.2080 -3.2080 -3.1953 -3.1953 -3.1751 -3.1751 -3.1565 -3.1565 -0.3021 -0.3021 0.4096 0.4096 0.8953 0.8953 0.9122 0.9122 1.2308 1.2308 1.6853 1.6853 1.7263 1.7263 2.1569 2.1569 2.2389 2.2389 2.5644 2.5644 2.8875 2.8875 3.4377 3.4377 3.7022 3.7022 3.7298 3.7298 4.0189 4.0189 4.3400 4.3400 4.9258 4.9258 4.9556 4.9556 5.1391 5.1391 5.1974 5.1974 5.2975 5.2975 5.5328 5.5328 5.5734 5.5734 6.1994 6.1994 7.7467 7.7467 7.9684 7.9684 8.5244 8.5244 8.7545 8.7545 9.1095 9.1095 9.3360 9.3360 9.5185 9.5185 9.6580 9.6580 10.0342 10.0342 10.3075 10.3075 10.6162 10.6162 10.7016 10.7016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4956 ( 13090 PWs) bands (ev): -7.1803 -7.1803 -7.0800 -7.0800 -6.0395 -6.0395 -5.9289 -5.9289 -5.9057 -5.9057 -5.7850 -5.7850 -5.5509 -5.5509 -5.5464 -5.5464 -5.5198 -5.5198 -5.4971 -5.4971 -5.4498 -5.4498 -5.4464 -5.4464 -5.4416 -5.4416 -5.4203 -5.4203 -5.4152 -5.4152 -5.3640 -5.3640 -5.3139 -5.3139 -5.2489 -5.2489 -3.4181 -3.4181 -3.4125 -3.4125 -3.3944 -3.3944 -3.3826 -3.3826 -3.3638 -3.3638 -3.3495 -3.3495 -3.3079 -3.3079 -3.2976 -3.2976 -3.2903 -3.2903 -3.2793 -3.2793 -3.2632 -3.2632 -3.2593 -3.2593 -3.2472 -3.2472 -3.2213 -3.2213 -3.2126 -3.2126 -3.2018 -3.2018 -3.1958 -3.1958 -3.1844 -3.1844 -0.3068 -0.3068 0.0909 0.0909 0.6096 0.6096 0.9171 0.9171 1.2696 1.2696 1.4313 1.4313 1.8821 1.8821 1.9652 1.9652 2.5699 2.5699 2.8527 2.8527 3.0263 3.0263 3.1177 3.1177 3.8831 3.8831 4.1394 4.1394 4.6305 4.6305 4.7344 4.7344 4.8115 4.8115 4.9427 4.9427 5.2433 5.2433 5.4628 5.4628 5.6329 5.6329 5.8888 5.8888 5.9821 5.9821 6.3648 6.3648 7.2794 7.2794 7.9794 7.9794 8.1806 8.1806 8.4256 8.4256 8.6425 8.6425 9.0161 9.0161 9.1380 9.1380 9.3307 9.3307 9.7636 9.7636 9.9045 9.9045 10.2089 10.2089 10.4074 10.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4552-0.0606 ( 13084 PWs) bands (ev): -7.1715 -7.1715 -7.0424 -7.0424 -6.0643 -6.0643 -5.9749 -5.9749 -5.9218 -5.9218 -5.8579 -5.8579 -5.5560 -5.5560 -5.5359 -5.5359 -5.5196 -5.5196 -5.5002 -5.5002 -5.4536 -5.4536 -5.4491 -5.4491 -5.4447 -5.4447 -5.3983 -5.3983 -5.3820 -5.3820 -5.3414 -5.3414 -5.2907 -5.2907 -5.2175 -5.2175 -3.4082 -3.4082 -3.3993 -3.3993 -3.3816 -3.3816 -3.3730 -3.3730 -3.3546 -3.3546 -3.3523 -3.3523 -3.3056 -3.3056 -3.2985 -3.2985 -3.2864 -3.2864 -3.2624 -3.2624 -3.2529 -3.2529 -3.2425 -3.2425 -3.2335 -3.2335 -3.2155 -3.2155 -3.2099 -3.2099 -3.2032 -3.2032 -3.1928 -3.1928 -3.1529 -3.1529 -0.1767 -0.1767 0.3695 0.3695 0.8500 0.8500 0.9098 0.9098 1.0495 1.0495 1.3522 1.3522 1.4852 1.4852 1.6596 1.6596 2.5664 2.5664 2.8838 2.8838 3.0876 3.0876 3.1643 3.1643 3.2406 3.2406 3.7314 3.7314 4.1822 4.1822 4.4691 4.4691 4.5590 4.5590 4.9483 4.9483 5.2603 5.2603 5.3649 5.3649 5.5429 5.5429 5.7293 5.7293 5.8578 5.8578 6.1648 6.1648 7.8191 7.8191 8.3650 8.3650 8.5233 8.5233 8.8062 8.8062 9.1125 9.1125 9.2292 9.2292 9.4702 9.4702 10.0046 10.0046 10.4231 10.4231 10.6435 10.6435 10.7983 10.7983 10.9934 10.9934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4552 0.4350 ( 13095 PWs) bands (ev): -7.1528 -7.1528 -7.0332 -7.0332 -6.0289 -6.0289 -5.9515 -5.9515 -5.8823 -5.8823 -5.8372 -5.8372 -5.5572 -5.5572 -5.5391 -5.5391 -5.5134 -5.5134 -5.4981 -5.4981 -5.4509 -5.4509 -5.4469 -5.4469 -5.4442 -5.4442 -5.4155 -5.4155 -5.4018 -5.4018 -5.3636 -5.3636 -5.3094 -5.3094 -5.2520 -5.2520 -3.4132 -3.4132 -3.3996 -3.3996 -3.3846 -3.3846 -3.3708 -3.3708 -3.3641 -3.3641 -3.3481 -3.3481 -3.3046 -3.3046 -3.2989 -3.2989 -3.2886 -3.2886 -3.2767 -3.2767 -3.2610 -3.2610 -3.2531 -3.2531 -3.2361 -3.2361 -3.2313 -3.2313 -3.2183 -3.2183 -3.2075 -3.2075 -3.2006 -3.2006 -3.1743 -3.1743 -0.4239 -0.4239 0.1878 0.1878 0.6003 0.6003 0.6696 0.6696 0.8501 0.8501 1.3801 1.3801 1.5285 1.5285 2.1013 2.1013 2.8012 2.8012 2.9315 2.9315 3.0138 3.0138 3.1739 3.1739 3.6855 3.6855 4.3116 4.3116 4.6051 4.6051 4.7300 4.7300 4.8495 4.8495 5.1079 5.1079 5.2903 5.2903 5.5477 5.5477 5.6468 5.6468 5.7339 5.7339 5.9056 5.9056 6.4128 6.4128 7.6287 7.6287 8.0301 8.0301 8.3334 8.3334 8.4949 8.4949 8.7172 8.7172 9.0394 9.0394 9.3377 9.3377 9.7177 9.7177 9.8022 9.8022 10.0694 10.0694 10.1886 10.1886 10.5448 10.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4552-0.5563 ( 13069 PWs) bands (ev): -7.1012 -7.1012 -7.0784 -7.0784 -6.0334 -6.0334 -5.9437 -5.9437 -5.9117 -5.9117 -5.8049 -5.8049 -5.5650 -5.5650 -5.5426 -5.5426 -5.5218 -5.5218 -5.4903 -5.4903 -5.4534 -5.4534 -5.4490 -5.4490 -5.4422 -5.4422 -5.4159 -5.4159 -5.4021 -5.4021 -5.3580 -5.3580 -5.3176 -5.3176 -5.2625 -5.2625 -3.4135 -3.4135 -3.4026 -3.4026 -3.3909 -3.3909 -3.3807 -3.3807 -3.3601 -3.3601 -3.3435 -3.3435 -3.3001 -3.3001 -3.2957 -3.2957 -3.2899 -3.2899 -3.2711 -3.2711 -3.2605 -3.2605 -3.2565 -3.2565 -3.2425 -3.2425 -3.2250 -3.2250 -3.2177 -3.2177 -3.2091 -3.2091 -3.1967 -3.1967 -3.1792 -3.1792 -0.1788 -0.1788 0.0929 0.0929 0.5649 0.5649 0.5995 0.5995 0.8617 0.8617 1.5913 1.5913 1.6155 1.6155 2.0134 2.0134 2.3260 2.3260 2.4657 2.4657 3.1349 3.1349 3.2537 3.2537 3.7405 3.7405 4.4823 4.4823 4.8751 4.8751 4.9579 4.9579 5.1205 5.1205 5.2821 5.2821 5.3589 5.3589 5.4832 5.4832 5.5349 5.5349 5.7228 5.7228 5.8966 5.8966 6.1502 6.1502 7.5071 7.5071 7.6873 7.6873 8.2397 8.2397 8.4386 8.4386 8.8577 8.8577 9.0522 9.0522 9.3261 9.3261 9.6636 9.6636 9.7243 9.7243 9.9353 9.9353 10.3113 10.3113 10.4797 10.4797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9103 0.1213 ( 13112 PWs) bands (ev): -7.0697 -7.0697 -7.0554 -7.0554 -6.0459 -6.0459 -6.0048 -6.0048 -5.9285 -5.9285 -5.8811 -5.8811 -5.5522 -5.5522 -5.5476 -5.5476 -5.5233 -5.5233 -5.4936 -5.4936 -5.4540 -5.4540 -5.4459 -5.4459 -5.4407 -5.4407 -5.4116 -5.4116 -5.3677 -5.3677 -5.3516 -5.3516 -5.2713 -5.2713 -5.2463 -5.2463 -3.4024 -3.4024 -3.3946 -3.3946 -3.3755 -3.3755 -3.3675 -3.3675 -3.3599 -3.3599 -3.3411 -3.3411 -3.2902 -3.2902 -3.2860 -3.2860 -3.2815 -3.2815 -3.2794 -3.2794 -3.2599 -3.2599 -3.2551 -3.2551 -3.2344 -3.2344 -3.2133 -3.2133 -3.2122 -3.2122 -3.2031 -3.2031 -3.1710 -3.1710 -3.1588 -3.1588 0.0218 0.0218 0.2714 0.2714 0.7046 0.7046 0.7218 0.7218 0.8796 0.8796 1.1667 1.1667 1.5353 1.5353 1.9654 1.9654 2.2989 2.2989 2.6168 2.6168 2.7230 2.7230 3.2056 3.2056 3.4101 3.4101 3.4129 3.4129 4.0325 4.0325 4.5434 4.5434 4.8480 4.8480 5.0122 5.0122 5.3578 5.3578 5.5564 5.5564 5.8413 5.8413 5.8891 5.8891 6.0535 6.0535 6.1653 6.1653 7.8574 7.8574 8.0769 8.0769 8.6357 8.6357 9.1197 9.1197 9.2157 9.2157 9.6748 9.6748 9.8568 9.8568 10.3856 10.3856 10.5334 10.5334 10.6115 10.6115 10.7260 10.7260 11.0031 11.0031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9103 0.6169 ( 13107 PWs) bands (ev): -7.0794 -7.0794 -7.0217 -7.0217 -6.0104 -6.0104 -5.9806 -5.9806 -5.8958 -5.8958 -5.8505 -5.8505 -5.5600 -5.5600 -5.5479 -5.5479 -5.5168 -5.5168 -5.4961 -5.4961 -5.4501 -5.4501 -5.4477 -5.4477 -5.4417 -5.4417 -5.4183 -5.4183 -5.3818 -5.3818 -5.3628 -5.3628 -5.3006 -5.3006 -5.2768 -5.2768 -3.4101 -3.4101 -3.3949 -3.3949 -3.3773 -3.3773 -3.3699 -3.3699 -3.3625 -3.3625 -3.3429 -3.3429 -3.2935 -3.2935 -3.2902 -3.2902 -3.2796 -3.2796 -3.2717 -3.2717 -3.2671 -3.2671 -3.2532 -3.2532 -3.2400 -3.2400 -3.2321 -3.2321 -3.2210 -3.2210 -3.2093 -3.2093 -3.1898 -3.1898 -3.1796 -3.1796 -0.2910 -0.2910 0.0586 0.0586 0.5853 0.5853 0.7396 0.7396 0.8346 0.8346 1.0009 1.0009 1.1036 1.1036 1.7089 1.7089 2.7731 2.7731 3.1004 3.1004 3.1507 3.1507 3.2109 3.2109 3.7354 3.7354 4.3426 4.3426 4.5458 4.5458 4.9120 4.9120 5.1820 5.1820 5.2768 5.2768 5.3017 5.3017 5.4810 5.4810 5.5915 5.5915 5.9077 5.9077 6.0353 6.0353 6.2790 6.2790 7.3833 7.3833 7.9023 7.9023 8.4942 8.4942 8.7557 8.7557 8.9590 8.9590 9.1758 9.1758 9.3984 9.3984 9.7937 9.7937 9.9658 9.9658 10.0909 10.0909 10.4499 10.4499 10.6843 10.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 13087 PWs) bands (ev): -7.1994 -7.1994 -7.1046 -7.1046 -6.0421 -6.0421 -5.9811 -5.9811 -5.8821 -5.8821 -5.8770 -5.8770 -5.5452 -5.5452 -5.5411 -5.5411 -5.5073 -5.5073 -5.5040 -5.5040 -5.4537 -5.4537 -5.4513 -5.4513 -5.4465 -5.4465 -5.4369 -5.4369 -5.3655 -5.3655 -5.3272 -5.3272 -5.2704 -5.2704 -5.2235 -5.2235 -3.4103 -3.4103 -3.4068 -3.4068 -3.3815 -3.3815 -3.3728 -3.3728 -3.3610 -3.3610 -3.3535 -3.3535 -3.3104 -3.3104 -3.2970 -3.2970 -3.2950 -3.2950 -3.2820 -3.2820 -3.2635 -3.2635 -3.2519 -3.2519 -3.2348 -3.2348 -3.2287 -3.2287 -3.1945 -3.1945 -3.1842 -3.1842 -3.1681 -3.1681 -3.1613 -3.1613 -0.1062 -0.1062 0.3666 0.3666 0.6618 0.6618 1.0669 1.0669 1.1056 1.1056 1.3521 1.3521 1.7812 1.7812 2.0294 2.0294 2.5661 2.5661 2.8086 2.8086 2.9606 2.9606 3.2635 3.2635 3.7178 3.7178 3.7445 3.7445 4.1754 4.1754 4.3922 4.3922 4.8066 4.8066 4.8860 4.8860 5.0241 5.0241 5.2589 5.2589 5.3904 5.3904 5.5174 5.5174 5.6238 5.6238 5.8769 5.8769 7.9557 7.9557 8.3397 8.3397 8.4883 8.4883 8.7399 8.7399 8.9306 8.9306 9.2348 9.2348 9.3774 9.3774 9.7473 9.7473 9.9798 9.9798 10.1881 10.1881 10.5811 10.5811 10.8220 10.8220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4956 ( 13089 PWs) bands (ev): -7.1544 -7.1544 -7.1040 -7.1040 -6.0324 -6.0324 -5.9887 -5.9887 -5.8490 -5.8490 -5.7985 -5.7985 -5.5505 -5.5505 -5.5443 -5.5443 -5.5120 -5.5120 -5.5002 -5.5002 -5.4528 -5.4528 -5.4474 -5.4474 -5.4398 -5.4398 -5.4363 -5.4363 -5.3944 -5.3944 -5.3735 -5.3735 -5.3000 -5.3000 -5.2592 -5.2592 -3.4155 -3.4155 -3.4122 -3.4122 -3.3932 -3.3932 -3.3851 -3.3851 -3.3602 -3.3602 -3.3517 -3.3517 -3.3153 -3.3153 -3.2977 -3.2977 -3.2914 -3.2914 -3.2804 -3.2804 -3.2686 -3.2686 -3.2568 -3.2568 -3.2434 -3.2434 -3.2303 -3.2303 -3.2125 -3.2125 -3.2042 -3.2042 -3.1843 -3.1843 -3.1764 -3.1764 -0.1228 -0.1228 0.2459 0.2459 0.3591 0.3591 0.7880 0.7880 1.1521 1.1521 1.2897 1.2897 1.8822 1.8822 1.9574 1.9574 2.7334 2.7334 2.9642 2.9642 3.1762 3.1762 3.2741 3.2741 3.8681 3.8681 3.9884 3.9884 4.5332 4.5332 4.7033 4.7033 4.9436 4.9436 5.0948 5.0948 5.2672 5.2672 5.3455 5.3455 5.5716 5.5716 5.6541 5.6541 6.0944 6.0944 6.1655 6.1655 7.5600 7.5600 8.0123 8.0123 8.1806 8.1806 8.4227 8.4227 8.5893 8.5893 8.7777 8.7777 9.2795 9.2795 9.5317 9.5317 9.6896 9.6896 9.8951 9.8951 10.2726 10.2726 10.4069 10.4069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4552-0.0606 ( 13084 PWs) bands (ev): -7.1398 -7.1398 -7.0751 -7.0751 -6.0509 -6.0509 -6.0052 -6.0052 -5.9030 -5.9030 -5.8650 -5.8650 -5.5539 -5.5539 -5.5355 -5.5355 -5.5134 -5.5134 -5.5039 -5.5039 -5.4544 -5.4544 -5.4492 -5.4492 -5.4437 -5.4437 -5.4281 -5.4281 -5.3618 -5.3618 -5.3293 -5.3293 -5.2785 -5.2785 -5.2347 -5.2347 -3.4056 -3.4056 -3.3995 -3.3995 -3.3809 -3.3809 -3.3745 -3.3745 -3.3580 -3.3580 -3.3464 -3.3464 -3.3069 -3.3069 -3.3017 -3.3017 -3.2882 -3.2882 -3.2710 -3.2710 -3.2585 -3.2585 -3.2505 -3.2505 -3.2329 -3.2329 -3.2191 -3.2191 -3.1993 -3.1993 -3.1915 -3.1915 -3.1774 -3.1774 -3.1579 -3.1579 -0.0244 -0.0244 0.3065 0.3065 0.7136 0.7136 0.9134 0.9134 1.0695 1.0695 1.1576 1.1576 1.5980 1.5980 1.8221 1.8221 2.3243 2.3243 2.8324 2.8324 2.9921 2.9921 3.3157 3.3157 3.5164 3.5164 3.6036 3.6036 4.3447 4.3447 4.5306 4.5306 4.7253 4.7253 4.9600 4.9600 5.0846 5.0846 5.1999 5.1999 5.5738 5.5738 5.6999 5.6999 5.8216 5.8216 5.9342 5.9342 8.1041 8.1041 8.3504 8.3504 8.7880 8.7880 8.9117 8.9117 9.1542 9.1542 9.3270 9.3270 9.5583 9.5583 9.9439 9.9439 10.1576 10.1576 10.3647 10.3647 10.6020 10.6021 10.8534 10.8534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4552 0.4350 ( 13099 PWs) bands (ev): -7.1234 -7.1234 -7.0635 -7.0635 -6.0157 -6.0157 -5.9743 -5.9743 -5.8673 -5.8673 -5.8458 -5.8458 -5.5533 -5.5533 -5.5399 -5.5399 -5.5074 -5.5074 -5.4996 -5.4996 -5.4530 -5.4530 -5.4507 -5.4507 -5.4400 -5.4400 -5.4288 -5.4288 -5.3914 -5.3914 -5.3662 -5.3662 -5.2961 -5.2961 -5.2667 -5.2667 -3.4101 -3.4101 -3.4004 -3.4004 -3.3841 -3.3841 -3.3753 -3.3753 -3.3590 -3.3590 -3.3489 -3.3489 -3.3065 -3.3065 -3.2983 -3.2983 -3.2881 -3.2881 -3.2771 -3.2771 -3.2690 -3.2690 -3.2610 -3.2610 -3.2402 -3.2402 -3.2303 -3.2303 -3.2144 -3.2144 -3.2035 -3.2035 -3.1880 -3.1880 -3.1738 -3.1738 -0.2451 -0.2451 0.1596 0.1596 0.5054 0.5054 0.6610 0.6610 0.7529 0.7529 1.0154 1.0154 1.9196 1.9196 2.2226 2.2226 2.6940 2.6940 2.9733 2.9733 3.1317 3.1317 3.2472 3.2472 3.6062 3.6062 3.8963 3.8963 4.6784 4.6784 4.8264 4.8264 4.9170 4.9170 5.0592 5.0592 5.3902 5.3902 5.5786 5.5786 5.6457 5.6457 5.7355 5.7355 5.9134 5.9134 6.1109 6.1109 7.9965 7.9965 8.2490 8.2490 8.5548 8.5548 8.7236 8.7236 8.8692 8.8692 8.9961 8.9961 9.1279 9.1279 9.3743 9.3743 9.8286 9.8286 9.9529 9.9529 10.1098 10.1098 10.4754 10.4755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4552-0.5563 ( 13083 PWs) bands (ev): -7.0931 -7.0931 -7.0815 -7.0815 -6.0294 -6.0294 -5.9913 -5.9913 -5.8704 -5.8704 -5.8164 -5.8164 -5.5627 -5.5627 -5.5417 -5.5417 -5.5124 -5.5124 -5.4965 -5.4965 -5.4545 -5.4545 -5.4508 -5.4508 -5.4398 -5.4398 -5.4243 -5.4243 -5.4069 -5.4069 -5.3698 -5.3698 -5.2929 -5.2929 -5.2630 -5.2630 -3.4109 -3.4109 -3.4025 -3.4025 -3.3906 -3.3906 -3.3790 -3.3790 -3.3589 -3.3589 -3.3460 -3.3460 -3.3077 -3.3077 -3.2977 -3.2977 -3.2872 -3.2872 -3.2766 -3.2766 -3.2666 -3.2666 -3.2599 -3.2599 -3.2394 -3.2394 -3.2288 -3.2288 -3.2141 -3.2141 -3.2025 -3.2025 -3.1865 -3.1865 -3.1772 -3.1772 -0.0060 -0.0060 0.2647 0.2647 0.3710 0.3710 0.5749 0.5749 0.7464 0.7464 1.0530 1.0530 1.8905 1.8905 1.9480 1.9480 2.6377 2.6377 2.7417 2.7417 3.1083 3.1083 3.2873 3.2873 3.7723 3.7723 4.1542 4.1542 4.6569 4.6569 4.8129 4.8129 5.0755 5.0755 5.2574 5.2574 5.3809 5.3809 5.5370 5.5370 5.6655 5.6655 5.7722 5.7722 6.0236 6.0236 6.1464 6.1464 7.6657 7.6657 7.8901 7.8901 8.2994 8.2994 8.5177 8.5177 8.8632 8.8632 9.0681 9.0681 9.2579 9.2579 9.4274 9.4274 9.7403 9.7403 10.0113 10.0113 10.1664 10.1664 10.4160 10.4160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.9103 0.1213 ( 13088 PWs) bands (ev): -7.0636 -7.0636 -7.0564 -7.0564 -6.0440 -6.0440 -6.0242 -6.0242 -5.9126 -5.9126 -5.8904 -5.8904 -5.5502 -5.5502 -5.5470 -5.5470 -5.5152 -5.5152 -5.5000 -5.5000 -5.4524 -5.4524 -5.4451 -5.4451 -5.4402 -5.4402 -5.4230 -5.4230 -5.3868 -5.3868 -5.3585 -5.3585 -5.2528 -5.2528 -5.2316 -5.2316 -3.4012 -3.4012 -3.3967 -3.3967 -3.3741 -3.3741 -3.3706 -3.3706 -3.3536 -3.3536 -3.3438 -3.3438 -3.2947 -3.2947 -3.2925 -3.2925 -3.2836 -3.2836 -3.2780 -3.2780 -3.2698 -3.2698 -3.2559 -3.2559 -3.2306 -3.2306 -3.2205 -3.2205 -3.2020 -3.2020 -3.1863 -3.1863 -3.1706 -3.1706 -3.1545 -3.1545 0.1230 0.1230 0.3589 0.3589 0.5651 0.5651 0.7113 0.7113 0.7901 0.7901 0.9653 0.9653 1.9030 1.9030 1.9420 1.9420 2.4478 2.4478 2.5116 2.5116 2.7522 2.7522 2.9954 2.9954 3.2936 3.2936 3.3350 3.3350 4.3970 4.3970 4.5066 4.5066 4.8183 4.8183 4.9836 4.9836 5.1619 5.1619 5.5507 5.5507 5.8132 5.8132 5.9297 5.9297 6.0250 6.0250 6.2086 6.2086 8.2693 8.2693 8.4789 8.4789 8.6741 8.6741 9.0070 9.0070 9.2216 9.2216 9.5059 9.5059 9.7705 9.7705 10.1148 10.1148 10.4482 10.4482 10.6381 10.6381 10.7670 10.7670 10.9332 10.9332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.9103 0.6169 ( 13094 PWs) bands (ev): -7.0635 -7.0635 -7.0345 -7.0345 -6.0099 -6.0099 -5.9945 -5.9945 -5.8817 -5.8817 -5.8590 -5.8590 -5.5552 -5.5552 -5.5485 -5.5485 -5.5095 -5.5095 -5.4980 -5.4980 -5.4527 -5.4527 -5.4495 -5.4495 -5.4359 -5.4359 -5.4170 -5.4170 -5.4035 -5.4035 -5.3718 -5.3718 -5.2884 -5.2884 -5.2700 -5.2700 -3.4057 -3.4057 -3.3977 -3.3977 -3.3785 -3.3785 -3.3718 -3.3718 -3.3559 -3.3559 -3.3453 -3.3453 -3.2961 -3.2961 -3.2919 -3.2919 -3.2823 -3.2823 -3.2755 -3.2755 -3.2696 -3.2696 -3.2571 -3.2571 -3.2395 -3.2395 -3.2286 -3.2286 -3.2230 -3.2230 -3.2021 -3.2021 -3.1841 -3.1841 -3.1763 -3.1763 -0.1397 -0.1397 0.2086 0.2086 0.2318 0.2318 0.5429 0.5429 0.8087 0.8087 0.9524 0.9524 1.5379 1.5379 1.7923 1.7923 2.6372 2.6372 2.7532 2.7532 3.2964 3.2964 3.3341 3.3341 3.8423 3.8423 3.9929 3.9929 4.6910 4.6910 4.7929 4.7929 5.1395 5.1395 5.2689 5.2689 5.4880 5.4880 5.5993 5.5993 5.6712 5.6712 5.8584 5.8584 5.9529 5.9529 6.0930 6.0930 7.9283 7.9283 8.2250 8.2250 8.6413 8.6413 8.8528 8.8528 8.9780 8.9780 9.0574 9.0574 9.3089 9.3089 9.5352 9.5352 9.7562 9.7562 9.9434 9.9434 10.0809 10.0809 10.5511 10.5511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.7411 ev ! total energy = -836.67990047 Ry Harris-Foulkes estimate = -836.67990048 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.87789904 Ry hartree contribution = 171.88919139 Ry xc contribution = -237.31463989 Ry ewald contribution = -578.37655293 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file Tl3BSe3.save init_run : 4.06s CPU 4.27s WALL ( 1 calls) electrons : 268.28s CPU 272.81s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.27s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 225.46s CPU 227.73s WALL ( 29 calls) sum_band : 38.62s CPU 39.83s WALL ( 29 calls) v_of_rho : 0.42s CPU 0.41s WALL ( 29 calls) v_h : 0.04s CPU 0.04s WALL ( 29 calls) v_xc : 0.38s CPU 0.37s WALL ( 29 calls) newd : 3.37s CPU 4.40s WALL ( 29 calls) mix_rho : 0.30s CPU 0.31s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.38s WALL ( 826 calls) cegterg : 217.75s CPU 219.76s WALL ( 406 calls) Called by sum_band: sum_band:bec : 3.40s CPU 3.40s WALL ( 406 calls) addusdens : 1.85s CPU 2.69s WALL ( 29 calls) Called by *egterg: h_psi : 138.45s CPU 140.36s WALL ( 1445 calls) s_psi : 11.68s CPU 11.62s WALL ( 1445 calls) g_psi : 0.18s CPU 0.18s WALL ( 1025 calls) cdiaghg : 46.33s CPU 46.57s WALL ( 1417 calls) cegterg:over : 8.66s CPU 8.68s WALL ( 1025 calls) cegterg:upda : 5.41s CPU 5.41s WALL ( 1025 calls) cegterg:last : 3.24s CPU 3.24s WALL ( 420 calls) cdiaghg:chol : 2.04s CPU 2.09s WALL ( 1417 calls) cdiaghg:inve : 1.59s CPU 1.62s WALL ( 1417 calls) cdiaghg:para : 3.34s CPU 3.37s WALL ( 2834 calls) Called by h_psi: h_psi:vloc : 116.55s CPU 118.38s WALL ( 1445 calls) h_psi:vnl : 21.65s CPU 21.68s WALL ( 1445 calls) add_vuspsi : 10.20s CPU 10.32s WALL ( 1445 calls) General routines calbec : 15.96s CPU 15.89s WALL ( 1851 calls) fft : 1.05s CPU 1.09s WALL ( 893 calls) ffts : 0.10s CPU 0.11s WALL ( 232 calls) fftw : 135.20s CPU 137.16s WALL ( 656716 calls) interpolate : 0.38s CPU 0.38s WALL ( 232 calls) Parallel routines fft_scatter : 88.86s CPU 90.26s WALL ( 657841 calls) PWSCF : 4m39.96s CPU 4m50.59s WALL This run was terminated on: 4:29:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=