Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:21 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 45 12 2853 1253 186 Max 78 46 13 2858 1267 191 Sum 5587 3241 913 205549 90691 13583 bravais-lattice index = 14 lattice parameter (alat) = 15.7887 a.u. unit-cell volume = 2086.7272 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 15.788661 celldm(2)= 1.000000 celldm(3)= 0.612208 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.612208 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.633431 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3061041 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3061041 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3061041 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. 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 C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. 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 0.4083578), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8167155), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4083578), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8167155), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4083578), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8167155), wk = 0.0555556 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 = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 205549 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 90691 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 322, 164) NL pseudopotentials 0.94 Mb ( 161, 384) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2855) G-vector shells 0.01 Mb ( 1352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.22 Mb ( 322, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.92 Mb ( 384, 2, 164) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.98778, renormalised to 136.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.0 secs total energy = -984.77215029 Ry Harris-Foulkes estimate = -987.82144051 Ry estimated scf accuracy < 3.93801559 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 4.1 negative rho (up, down): 1.614E-04 0.000E+00 total cpu time spent up to now is 28.9 secs total energy = -982.59140372 Ry Harris-Foulkes estimate = -988.91179126 Ry estimated scf accuracy < 27.19537840 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 5.0 negative rho (up, down): 1.870E-02 0.000E+00 total cpu time spent up to now is 43.0 secs total energy = -873.88402463 Ry Harris-Foulkes estimate = -1213.01687341 Ry estimated scf accuracy < 171027.69421941 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 6.7 negative rho (up, down): 3.036E-05 0.000E+00 total cpu time spent up to now is 55.8 secs total energy = -986.56464014 Ry Harris-Foulkes estimate = -986.32790549 Ry estimated scf accuracy < 1.23817059 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 2.7 total cpu time spent up to now is 63.4 secs total energy = -986.71319165 Ry Harris-Foulkes estimate = -986.63062468 Ry estimated scf accuracy < 0.91677927 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 71.9 secs total energy = -986.51821948 Ry Harris-Foulkes estimate = -986.94529875 Ry estimated scf accuracy < 29.97782718 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 2.8 total cpu time spent up to now is 80.3 secs total energy = -986.76753218 Ry Harris-Foulkes estimate = -986.77341062 Ry estimated scf accuracy < 1.05045231 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.1 secs total energy = -986.76738625 Ry Harris-Foulkes estimate = -986.77004134 Ry estimated scf accuracy < 0.83169121 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 94.9 secs total energy = -986.75835194 Ry Harris-Foulkes estimate = -986.77587729 Ry estimated scf accuracy < 1.45932850 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 101.9 secs total energy = -986.76553064 Ry Harris-Foulkes estimate = -986.76670795 Ry estimated scf accuracy < 0.61623262 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -986.76534001 Ry Harris-Foulkes estimate = -986.76617250 Ry estimated scf accuracy < 0.48991854 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 115.6 secs total energy = -986.75821819 Ry Harris-Foulkes estimate = -986.76559069 Ry estimated scf accuracy < 0.43866444 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.4 secs total energy = -986.75842532 Ry Harris-Foulkes estimate = -986.76557511 Ry estimated scf accuracy < 0.01223760 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-06, avg # of iterations = 6.8 total cpu time spent up to now is 134.0 secs total energy = -986.76119021 Ry Harris-Foulkes estimate = -986.76128613 Ry estimated scf accuracy < 0.00241102 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.3 total cpu time spent up to now is 140.8 secs total energy = -986.76120407 Ry Harris-Foulkes estimate = -986.76124379 Ry estimated scf accuracy < 0.00052269 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 148.4 secs total energy = -986.76123519 Ry Harris-Foulkes estimate = -986.76123871 Ry estimated scf accuracy < 0.00012619 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-08, avg # of iterations = 1.0 total cpu time spent up to now is 155.2 secs total energy = -986.76123721 Ry Harris-Foulkes estimate = -986.76123834 Ry estimated scf accuracy < 0.00001861 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 164.1 secs total energy = -986.76123885 Ry Harris-Foulkes estimate = -986.76124010 Ry estimated scf accuracy < 0.00001307 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 170.9 secs total energy = -986.76123898 Ry Harris-Foulkes estimate = -986.76123924 Ry estimated scf accuracy < 0.00000144 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.4 total cpu time spent up to now is 180.8 secs total energy = -986.76123926 Ry Harris-Foulkes estimate = -986.76123952 Ry estimated scf accuracy < 0.00000101 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-10, avg # of iterations = 2.6 total cpu time spent up to now is 188.3 secs total energy = -986.76123927 Ry Harris-Foulkes estimate = -986.76123933 Ry estimated scf accuracy < 0.00000028 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 3.7 total cpu time spent up to now is 198.5 secs total energy = -986.76123936 Ry Harris-Foulkes estimate = -986.76123943 Ry estimated scf accuracy < 0.00000034 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 205.2 secs total energy = -986.76123934 Ry Harris-Foulkes estimate = -986.76123937 Ry estimated scf accuracy < 0.00000009 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 3.1 total cpu time spent up to now is 215.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11373 PWs) bands (ev): -14.7647 -14.7647 -14.6935 -14.6935 -12.3728 -12.3728 -12.3562 -12.3562 -11.9837 -11.9837 -11.9796 -11.9796 -11.8671 -11.8671 -11.8620 -11.8620 -4.8753 -4.8753 -4.8671 -4.8671 -4.8537 -4.8537 -4.8482 -4.8482 -4.8355 -4.8355 -4.8302 -4.8302 -4.8292 -4.8292 -4.8074 -4.8074 -4.7892 -4.7892 -4.7735 -4.7735 -4.7701 -4.7701 -4.7622 -4.7622 -2.8455 -2.8455 -2.8104 -2.8104 -2.7814 -2.7814 -2.7678 -2.7678 -2.7456 -2.7456 -2.7379 -2.7379 -2.7088 -2.7088 -2.7081 -2.7081 -2.6864 -2.6864 -2.6651 -2.6651 -2.6601 -2.6601 -2.6120 -2.6120 -2.6068 -2.6068 -2.6058 -2.6058 -2.5798 -2.5798 -2.5765 -2.5765 -2.5619 -2.5619 -2.5284 -2.5284 -2.1897 -2.1897 -1.1745 -1.1745 0.0818 0.0818 0.1043 0.1043 0.3165 0.3165 0.7588 0.7588 0.7933 0.7933 0.8342 0.8342 1.5420 1.5420 1.5784 1.5784 1.6967 1.6967 1.6984 1.6984 1.7804 1.7804 3.0697 3.0697 3.1640 3.1640 3.1660 3.1660 3.2266 3.2266 3.2316 3.2316 3.6897 3.6897 3.8798 3.8798 4.1480 4.1480 4.2046 4.2046 4.5694 4.5694 4.5716 4.5716 4.9010 4.9010 4.9123 4.9123 4.9639 4.9639 5.5791 5.5791 5.6129 5.6129 5.8725 5.8725 8.5662 8.5662 9.1468 9.1468 9.4026 9.4026 9.9256 9.9256 10.4045 10.4045 10.7184 10.7184 11.0161 11.0161 11.3293 11.3293 11.6577 11.6577 12.2665 12.2665 12.4050 12.4050 12.6960 12.6960 12.9131 12.9131 13.2074 13.2074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4084 ( 11343 PWs) bands (ev): -14.7331 -14.7324 -14.6815 -14.6812 -12.4127 -12.4114 -12.4003 -12.3979 -11.9656 -11.9630 -11.9604 -11.9596 -11.8832 -11.8802 -11.8773 -11.8762 -4.8799 -4.8706 -4.8678 -4.8657 -4.8626 -4.8566 -4.8540 -4.8493 -4.8426 -4.8417 -4.8289 -4.8285 -4.8188 -4.8135 -4.8049 -4.7963 -4.7914 -4.7848 -4.7746 -4.7740 -4.7738 -4.7686 -4.7660 -4.7554 -2.8723 -2.8700 -2.8564 -2.8033 -2.7970 -2.7917 -2.7707 -2.7650 -2.7563 -2.7439 -2.7380 -2.7347 -2.7133 -2.7035 -2.7001 -2.6728 -2.6669 -2.6616 -2.6605 -2.6476 -2.6451 -2.6427 -2.6382 -2.6282 -2.6236 -2.6211 -2.6116 -2.5991 -2.5916 -2.5896 -2.5766 -2.5667 -2.5634 -2.5567 -2.5530 -2.5490 -1.8779 -1.8338 -1.0320 -1.0319 -0.1727 -0.1708 0.2420 0.2529 0.3509 0.3551 0.5130 0.5407 0.6237 0.6490 0.8469 0.8476 1.1453 1.1556 1.6119 1.6145 1.7446 1.7557 2.0788 2.0803 2.3142 2.3341 2.4369 2.4454 3.0248 3.0260 3.0376 3.0717 3.1103 3.1272 3.1358 3.1393 3.7145 3.7241 4.1464 4.1474 4.3479 4.3741 4.4169 4.4184 4.4409 4.4414 4.7974 4.8231 4.8585 4.8642 4.8794 4.9115 5.0960 5.1742 5.2095 5.2396 5.4079 5.4833 5.4932 5.5051 8.7839 8.8266 9.1338 9.1442 9.3323 9.3415 9.3454 9.5458 9.9791 10.3063 10.5446 10.6848 10.7070 10.7437 11.8661 11.9513 11.9960 12.0686 12.4496 12.5120 12.5983 12.6482 12.7205 12.7493 12.9055 12.9724 13.3284 13.4756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8167 ( 11314 PWs) bands (ev): -14.6847 -14.6847 -14.6839 -14.6839 -12.4484 -12.4484 -12.4458 -12.4458 -11.9226 -11.9226 -11.9187 -11.9187 -11.9166 -11.9166 -11.9153 -11.9153 -4.8793 -4.8793 -4.8649 -4.8649 -4.8593 -4.8593 -4.8560 -4.8560 -4.8380 -4.8380 -4.8335 -4.8335 -4.7987 -4.7987 -4.7978 -4.7978 -4.7938 -4.7938 -4.7864 -4.7864 -4.7598 -4.7598 -4.7598 -4.7598 -2.8913 -2.8913 -2.8615 -2.8615 -2.7715 -2.7715 -2.7650 -2.7650 -2.7479 -2.7479 -2.7363 -2.7363 -2.6958 -2.6958 -2.6905 -2.6905 -2.6534 -2.6534 -2.6416 -2.6416 -2.6361 -2.6361 -2.6333 -2.6333 -2.6160 -2.6160 -2.6044 -2.6044 -2.5914 -2.5914 -2.5885 -2.5885 -2.5677 -2.5677 -2.5569 -2.5569 -1.2732 -1.2732 -1.2477 -1.2477 -0.0861 -0.0861 -0.0830 -0.0830 0.4756 0.4756 0.4774 0.4774 0.5932 0.5932 0.6003 0.6003 1.4922 1.4922 1.5243 1.5243 1.8384 1.8384 1.8402 1.8402 2.5314 2.5314 2.5324 2.5324 2.8885 2.8885 2.9198 2.9198 2.9406 2.9406 2.9488 2.9488 4.1729 4.1729 4.1926 4.1926 4.4768 4.4768 4.4795 4.4795 4.6845 4.6845 4.7002 4.7002 4.7086 4.7086 4.7279 4.7279 5.0080 5.0080 5.0589 5.0589 5.2935 5.2935 5.3186 5.3186 9.2614 9.2614 9.4160 9.4160 9.4202 9.4202 9.4694 9.4694 9.7786 9.7786 9.8038 9.8038 11.2866 11.2866 11.3136 11.3136 11.7609 11.7609 11.8390 11.8390 12.7759 12.7759 12.9116 12.9116 13.0567 13.0567 13.1900 13.1900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 11356 PWs) bands (ev): -14.7497 -14.7496 -14.7086 -14.7085 -12.3696 -12.3686 -12.3600 -12.3591 -11.9824 -11.9823 -11.9588 -11.9578 -11.8910 -11.8899 -11.8643 -11.8642 -4.8802 -4.8747 -4.8739 -4.8692 -4.8598 -4.8581 -4.8474 -4.8456 -4.8407 -4.8399 -4.8325 -4.8307 -4.8246 -4.8184 -4.8006 -4.7903 -4.7877 -4.7823 -4.7784 -4.7764 -4.7685 -4.7671 -4.7605 -4.7586 -2.8500 -2.8370 -2.8213 -2.8063 -2.7959 -2.7860 -2.7736 -2.7675 -2.7472 -2.7449 -2.7352 -2.7277 -2.7159 -2.7102 -2.6969 -2.6909 -2.6796 -2.6728 -2.6707 -2.6627 -2.6502 -2.6462 -2.6370 -2.6288 -2.6243 -2.6112 -2.6040 -2.6000 -2.5851 -2.5782 -2.5662 -2.5628 -2.5621 -2.5526 -2.5327 -2.5296 -2.0070 -1.9748 -1.4240 -1.4043 0.0363 0.0491 0.2753 0.2906 0.3624 0.3681 0.6829 0.7141 0.7690 0.7849 0.8502 0.8724 1.0149 1.0306 1.0685 1.0797 1.8556 1.8678 2.1194 2.1246 2.3707 2.3877 2.6451 2.6712 2.9947 3.0150 3.1468 3.1527 3.3709 3.3919 3.4323 3.4474 3.7235 3.7448 3.9243 3.9368 4.0717 4.0905 4.1751 4.1918 4.4540 4.4731 4.5900 4.5980 4.7664 4.7759 4.8125 4.8226 5.1222 5.1501 5.2157 5.2177 5.8290 5.8332 6.0929 6.1077 9.1112 9.2005 9.2229 9.3337 9.5778 9.6260 10.0020 10.0633 10.3754 10.4210 10.5103 10.6908 10.8112 10.8648 11.0497 11.1386 11.3740 11.5872 12.0264 12.1096 12.1381 12.1910 12.3553 12.4293 12.5479 12.6125 13.0371 13.0629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4084 ( 11358 PWs) bands (ev): -14.7220 -14.7214 -14.6921 -14.6920 -12.4100 -12.4092 -12.4030 -12.4012 -11.9633 -11.9623 -11.9459 -11.9452 -11.8982 -11.8970 -11.8793 -11.8786 -4.8827 -4.8770 -4.8697 -4.8670 -4.8640 -4.8604 -4.8506 -4.8466 -4.8400 -4.8366 -4.8333 -4.8307 -4.8162 -4.8143 -4.7963 -4.7924 -4.7884 -4.7843 -4.7800 -4.7747 -4.7727 -4.7679 -4.7550 -4.7530 -2.8725 -2.8658 -2.8604 -2.8375 -2.7907 -2.7810 -2.7755 -2.7677 -2.7481 -2.7367 -2.7297 -2.7103 -2.7048 -2.6976 -2.6920 -2.6788 -2.6741 -2.6691 -2.6606 -2.6501 -2.6451 -2.6398 -2.6358 -2.6262 -2.6202 -2.6104 -2.6069 -2.6007 -2.5916 -2.5886 -2.5814 -2.5734 -2.5638 -2.5520 -2.5458 -2.5388 -1.7285 -1.6851 -1.2458 -1.2299 -0.0925 -0.0838 0.2345 0.2536 0.4110 0.4257 0.4819 0.5048 0.6405 0.6638 0.8213 0.8446 0.9866 1.0032 1.3985 1.4134 1.7702 1.7949 1.8682 1.8799 2.2531 2.2780 2.6981 2.7130 2.8470 2.8606 3.0207 3.0430 3.2966 3.3144 3.4402 3.4537 3.8525 3.8696 4.0788 4.0868 4.2293 4.2423 4.3512 4.3604 4.4651 4.4838 4.5775 4.5920 4.7780 4.8123 4.9879 5.0042 5.1469 5.1585 5.2997 5.3111 5.5241 5.5425 5.7113 5.7329 8.7021 8.7446 9.2937 9.3247 9.5155 9.5532 9.6407 9.6982 9.9877 10.0223 10.4537 10.5241 10.6154 10.7445 11.2637 11.3864 11.6397 11.7659 12.2793 12.2977 12.4730 12.5525 12.6427 12.7324 12.8297 12.8811 13.2358 13.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.8167 ( 11334 PWs) bands (ev): -14.6841 -14.6841 -14.6837 -14.6837 -12.4486 -12.4486 -12.4471 -12.4471 -11.9221 -11.9221 -11.9199 -11.9199 -11.9166 -11.9166 -11.9159 -11.9159 -4.8821 -4.8821 -4.8744 -4.8744 -4.8542 -4.8542 -4.8519 -4.8519 -4.8364 -4.8364 -4.8328 -4.8328 -4.8030 -4.8030 -4.7999 -4.7999 -4.7830 -4.7830 -4.7797 -4.7797 -4.7623 -4.7623 -4.7596 -4.7596 -2.8956 -2.8956 -2.8706 -2.8706 -2.7689 -2.7689 -2.7573 -2.7573 -2.7288 -2.7288 -2.7232 -2.7232 -2.6945 -2.6945 -2.6847 -2.6847 -2.6609 -2.6609 -2.6522 -2.6522 -2.6397 -2.6397 -2.6244 -2.6244 -2.6157 -2.6157 -2.6056 -2.6056 -2.5878 -2.5878 -2.5820 -2.5820 -2.5653 -2.5653 -2.5567 -2.5567 -1.2631 -1.2631 -1.2453 -1.2453 0.0144 0.0144 0.0340 0.0340 0.3446 0.3446 0.3652 0.3652 0.5998 0.5998 0.6098 0.6098 1.4646 1.4646 1.4935 1.4935 1.6621 1.6621 1.6820 1.6820 2.2310 2.2310 2.2548 2.2548 3.0859 3.0859 3.1156 3.1156 3.2144 3.2144 3.2363 3.2363 4.0456 4.0456 4.0701 4.0701 4.4154 4.4154 4.4307 4.4307 4.6740 4.6740 4.6845 4.6845 4.9229 4.9229 4.9584 4.9584 5.1513 5.1513 5.1761 5.1761 5.3336 5.3336 5.3647 5.3647 8.8429 8.8429 8.8865 8.8865 9.4337 9.4337 9.5107 9.5107 9.8869 9.8869 9.9788 9.9788 11.2772 11.2772 11.4055 11.4055 11.7673 11.7673 11.9519 11.9519 12.5425 12.5425 12.6838 12.6838 13.1078 13.1078 13.2501 13.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 11433 PWs) bands (ev): -14.7292 -14.7291 -14.7291 -14.7290 -12.3651 -12.3642 -12.3642 -12.3633 -11.9830 -11.9830 -11.9282 -11.9261 -11.9226 -11.9226 -11.8642 -11.8642 -4.8804 -4.8804 -4.8706 -4.8706 -4.8661 -4.8525 -4.8493 -4.8472 -4.8472 -4.8331 -4.8331 -4.8306 -4.8221 -4.8221 -4.7976 -4.7831 -4.7831 -4.7816 -4.7780 -4.7714 -4.7684 -4.7684 -4.7602 -4.7602 -2.8514 -2.8286 -2.8286 -2.8048 -2.7930 -2.7930 -2.7716 -2.7643 -2.7643 -2.7392 -2.7392 -2.7337 -2.7097 -2.6946 -2.6946 -2.6799 -2.6766 -2.6766 -2.6632 -2.6632 -2.6577 -2.6495 -2.6378 -2.6378 -2.6230 -2.6089 -2.6089 -2.5996 -2.5996 -2.5774 -2.5644 -2.5482 -2.5482 -2.5448 -2.5395 -2.5395 -1.7436 -1.7030 -1.7030 -1.6971 0.0431 0.0431 0.3474 0.3630 0.3630 0.3778 0.6883 0.7468 0.7468 0.7670 0.7670 0.7732 0.8279 0.8279 1.4123 1.4252 1.4252 1.4326 2.3345 2.3345 2.5296 2.5395 2.5395 2.5682 2.9555 2.9555 3.3280 3.3280 3.3982 3.4360 3.4360 3.4639 3.8569 3.8807 3.8807 3.8888 3.9704 3.9704 4.3078 4.3078 4.3146 4.3216 4.3408 4.3408 4.7932 4.7932 4.8020 4.8197 4.8592 4.8592 5.7988 5.7988 5.8218 5.8488 5.9600 5.9600 9.1662 9.1662 9.7624 9.8371 9.8371 9.8909 9.9106 9.9106 10.2955 10.3451 10.3451 10.4820 10.8618 10.8618 11.0450 11.0450 11.0715 11.3303 11.9764 12.1151 12.1151 12.2207 12.2207 12.3303 12.4167 12.4167 12.5658 12.8575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4084 ( 11400 PWs) bands (ev): -14.7069 -14.7069 -14.7066 -14.7066 -12.4068 -12.4063 -12.4057 -12.4052 -11.9636 -11.9628 -11.9249 -11.9234 -11.9196 -11.9196 -11.8795 -11.8786 -4.8821 -4.8764 -4.8757 -4.8693 -4.8660 -4.8608 -4.8453 -4.8437 -4.8398 -4.8360 -4.8346 -4.8332 -4.8165 -4.8098 -4.7972 -4.7926 -4.7889 -4.7843 -4.7757 -4.7735 -4.7727 -4.7671 -4.7551 -4.7492 -2.8679 -2.8665 -2.8659 -2.8441 -2.7939 -2.7888 -2.7619 -2.7604 -2.7527 -2.7219 -2.7178 -2.7141 -2.7028 -2.7001 -2.6942 -2.6851 -2.6707 -2.6699 -2.6560 -2.6516 -2.6442 -2.6430 -2.6395 -2.6298 -2.6246 -2.6078 -2.6058 -2.5918 -2.5899 -2.5837 -2.5740 -2.5731 -2.5637 -2.5509 -2.5473 -2.5398 -1.5103 -1.4902 -1.4682 -1.4669 0.0185 0.0198 0.0975 0.0981 0.4494 0.4505 0.4919 0.5190 0.6920 0.7123 0.7904 0.8087 1.0225 1.0561 1.4410 1.4548 1.4674 1.4698 1.9282 1.9467 2.1471 2.1495 2.7708 2.7713 2.9286 2.9484 2.9577 2.9741 3.4569 3.4596 3.4786 3.4923 4.0864 4.1011 4.1156 4.1166 4.1276 4.1282 4.3384 4.3468 4.4033 4.4084 4.4268 4.4364 4.8614 4.8674 4.9409 4.9409 4.9743 4.9855 5.4790 5.5014 5.6426 5.6458 5.7504 5.7742 8.9193 9.0306 9.0457 9.0945 9.4010 9.4602 9.8635 9.8863 9.9056 10.1184 10.3642 10.4797 10.6874 10.7925 11.2323 11.3165 11.7398 11.7806 11.7842 11.8970 12.2152 12.3129 12.5286 12.6192 12.8122 12.8298 13.3425 13.5250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.8167 ( 11316 PWs) bands (ev): -14.6837 -14.6837 -14.6836 -14.6836 -12.4483 -12.4483 -12.4483 -12.4483 -11.9212 -11.9212 -11.9211 -11.9211 -11.9166 -11.9166 -11.9163 -11.9163 -4.8827 -4.8827 -4.8766 -4.8766 -4.8597 -4.8597 -4.8449 -4.8449 -4.8364 -4.8364 -4.8318 -4.8318 -4.8031 -4.8031 -4.7950 -4.7950 -4.7902 -4.7902 -4.7731 -4.7731 -4.7618 -4.7618 -4.7603 -4.7603 -2.8961 -2.8961 -2.8743 -2.8743 -2.7716 -2.7716 -2.7449 -2.7449 -2.7327 -2.7327 -2.7201 -2.7201 -2.6875 -2.6875 -2.6813 -2.6813 -2.6615 -2.6615 -2.6507 -2.6507 -2.6442 -2.6442 -2.6291 -2.6291 -2.6078 -2.6078 -2.5980 -2.5980 -2.5957 -2.5957 -2.5716 -2.5716 -2.5705 -2.5705 -2.5588 -2.5588 -1.2515 -1.2515 -1.2486 -1.2486 0.1057 0.1057 0.1360 0.1360 0.2431 0.2431 0.2522 0.2522 0.6033 0.6033 0.6119 0.6119 1.4826 1.4826 1.4866 1.4866 1.6057 1.6057 1.6467 1.6467 2.0926 2.0926 2.1030 2.1030 3.1624 3.1624 3.1994 3.1994 3.3190 3.3190 3.3384 3.3384 3.9502 3.9502 3.9905 3.9905 4.4063 4.4063 4.4139 4.4139 4.7574 4.7574 4.7635 4.7635 5.0911 5.0911 5.1322 5.1322 5.1758 5.1758 5.2355 5.2355 5.2516 5.2516 5.2642 5.2642 8.6995 8.6995 8.7719 8.7719 9.4718 9.4718 9.5793 9.5793 9.7243 9.7243 9.8642 9.8642 11.3857 11.3857 11.5889 11.5889 11.7451 11.7451 11.9682 11.9682 12.3362 12.3362 12.6025 12.6025 13.2714 13.2715 13.4031 13.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4662 ev ! total energy = -986.76123937 Ry Harris-Foulkes estimate = -986.76123937 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.17014962 Ry hartree contribution = 278.86287293 Ry xc contribution = -262.45176677 Ry ewald contribution = -634.00219591 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Tl3PO4.save init_run : 7.68s CPU 4.36s WALL ( 1 calls) electrons : 307.10s CPU 207.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.62s CPU 3.19s WALL ( 1 calls) potinit : 0.32s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 231.41s CPU 166.01s WALL ( 24 calls) sum_band : 60.83s CPU 32.91s WALL ( 24 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.50s CPU 0.25s WALL ( 25 calls) newd : 13.54s CPU 7.66s WALL ( 25 calls) mix_rho : 0.68s CPU 0.36s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.28s WALL ( 441 calls) cegterg : 223.89s CPU 162.00s WALL ( 216 calls) Called by sum_band: sum_band:bec : 8.02s CPU 4.08s WALL ( 216 calls) addusdens : 4.26s CPU 2.72s WALL ( 24 calls) Called by *egterg: h_psi : 147.16s CPU 96.65s WALL ( 784 calls) s_psi : 25.02s CPU 18.59s WALL ( 784 calls) g_psi : 0.10s CPU 0.10s WALL ( 559 calls) cdiaghg : 35.85s CPU 33.10s WALL ( 775 calls) cegterg:over : 5.79s CPU 5.80s WALL ( 559 calls) cegterg:upda : 5.34s CPU 4.00s WALL ( 559 calls) cegterg:last : 1.74s CPU 1.68s WALL ( 216 calls) cdiaghg:chol : 1.84s CPU 1.64s WALL ( 775 calls) cdiaghg:inve : 1.22s CPU 1.22s WALL ( 775 calls) cdiaghg:para : 2.60s CPU 2.53s WALL ( 1550 calls) Called by h_psi: h_psi:vloc : 120.06s CPU 78.31s WALL ( 784 calls) h_psi:vnl : 26.82s CPU 18.16s WALL ( 784 calls) add_vuspsi : 14.73s CPU 9.89s WALL ( 784 calls) General routines calbec : 19.98s CPU 12.34s WALL ( 1000 calls) fft : 1.94s CPU 1.02s WALL ( 759 calls) ffts : 0.36s CPU 0.18s WALL ( 196 calls) fftw : 151.22s CPU 94.43s WALL ( 414628 calls) interpolate : 0.66s CPU 0.34s WALL ( 196 calls) Parallel routines fft_scatter : 96.19s CPU 62.64s WALL ( 415583 calls) PWSCF : 5m20.85s CPU 3m39.56s WALL This run was terminated on: 16: 9: 0 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=