Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:22:46 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 80 46 13 3032 1332 199 Max 81 47 15 3036 1351 201 Sum 5773 3355 955 218469 96733 14345 bravais-lattice index = 14 lattice parameter (alat) = 16.0948 a.u. unit-cell volume = 2218.4578 (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)= 16.094796 celldm(2)= 1.000000 celldm(3)= 0.614418 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 0.614418 ) 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 1.627556 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) As 5.00 74.92160 As( 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 ) ( 0.3072091 ) 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 ) ( 0.3072091 ) 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 ) ( 0.3072091 ) 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 0.4068890), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8137779), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4068890), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8137779), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4068890), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8137779), 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: 218469 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 96733 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 340, 164) NL pseudopotentials 0.89 Mb ( 170, 344) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3036) G-vector shells 0.01 Mb ( 1396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.40 Mb ( 340, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.72 Mb ( 344, 2, 164) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.98764, renormalised to 136.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 22.7 secs total energy = -996.31616043 Ry Harris-Foulkes estimate = -999.84786105 Ry estimated scf accuracy < 4.52155213 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 5.1 negative rho (up, down): 6.045E-04 0.000E+00 total cpu time spent up to now is 49.6 secs total energy = -994.58455985 Ry Harris-Foulkes estimate = -1001.68609682 Ry estimated scf accuracy < 28.09764275 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 5.0 negative rho (up, down): 1.903E-02 0.000E+00 total cpu time spent up to now is 78.0 secs total energy = -886.44549191 Ry Harris-Foulkes estimate = -1232.45622804 Ry estimated scf accuracy < 171393.60823705 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 6.3 negative rho (up, down): 2.006E-05 0.000E+00 total cpu time spent up to now is 99.8 secs total energy = -998.75437758 Ry Harris-Foulkes estimate = -998.53330618 Ry estimated scf accuracy < 1.19520873 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-04, avg # of iterations = 5.9 total cpu time spent up to now is 118.8 secs total energy = -998.92907180 Ry Harris-Foulkes estimate = -998.83481529 Ry estimated scf accuracy < 0.74009932 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 4.0 total cpu time spent up to now is 138.0 secs total energy = -998.78187899 Ry Harris-Foulkes estimate = -999.10387676 Ry estimated scf accuracy < 20.27327360 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.3 total cpu time spent up to now is 154.3 secs total energy = -998.96560443 Ry Harris-Foulkes estimate = -998.97304518 Ry estimated scf accuracy < 0.78156665 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 167.8 secs total energy = -998.96799731 Ry Harris-Foulkes estimate = -998.97160662 Ry estimated scf accuracy < 0.62347462 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 1.4 total cpu time spent up to now is 180.6 secs total energy = -998.96008055 Ry Harris-Foulkes estimate = -998.97936998 Ry estimated scf accuracy < 1.36339010 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 1.1 total cpu time spent up to now is 192.7 secs total energy = -998.96732164 Ry Harris-Foulkes estimate = -998.96888914 Ry estimated scf accuracy < 0.48290755 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 205.6 secs total energy = -998.96723183 Ry Harris-Foulkes estimate = -998.96796823 Ry estimated scf accuracy < 0.36089003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.7 total cpu time spent up to now is 220.6 secs total energy = -998.96048452 Ry Harris-Foulkes estimate = -998.96747925 Ry estimated scf accuracy < 0.30548682 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 233.0 secs total energy = -998.96354975 Ry Harris-Foulkes estimate = -998.96499048 Ry estimated scf accuracy < 0.00881479 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-06, avg # of iterations = 9.1 total cpu time spent up to now is 258.7 secs total energy = -998.96444009 Ry Harris-Foulkes estimate = -998.96458047 Ry estimated scf accuracy < 0.00130455 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 274.5 secs total energy = -998.96451110 Ry Harris-Foulkes estimate = -998.96452641 Ry estimated scf accuracy < 0.00033242 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 3.0 total cpu time spent up to now is 291.6 secs total energy = -998.96453288 Ry Harris-Foulkes estimate = -998.96453666 Ry estimated scf accuracy < 0.00009883 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 2.9 total cpu time spent up to now is 308.1 secs total energy = -998.96453719 Ry Harris-Foulkes estimate = -998.96453949 Ry estimated scf accuracy < 0.00008476 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 321.1 secs total energy = -998.96453839 Ry Harris-Foulkes estimate = -998.96453877 Ry estimated scf accuracy < 0.00001455 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 335.4 secs total energy = -998.96453887 Ry Harris-Foulkes estimate = -998.96453904 Ry estimated scf accuracy < 0.00000282 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.3 total cpu time spent up to now is 350.8 secs total energy = -998.96453899 Ry Harris-Foulkes estimate = -998.96453905 Ry estimated scf accuracy < 0.00000072 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 366.1 secs total energy = -998.96453906 Ry Harris-Foulkes estimate = -998.96453908 Ry estimated scf accuracy < 0.00000023 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 379.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12171 PWs) bands (ev): -14.4425 -14.4425 -14.3484 -14.3484 -12.1985 -12.1985 -12.1661 -12.1661 -12.1232 -12.1232 -12.1056 -12.1056 -11.9929 -11.9929 -11.9725 -11.9725 -5.2908 -5.2908 -5.2827 -5.2827 -5.2714 -5.2714 -5.2646 -5.2646 -5.2477 -5.2477 -5.2470 -5.2470 -5.2468 -5.2468 -5.2236 -5.2236 -5.2074 -5.2074 -5.1894 -5.1894 -5.1830 -5.1830 -5.1797 -5.1797 -3.3392 -3.3392 -3.2774 -3.2774 -3.2070 -3.2070 -3.1773 -3.1773 -3.1652 -3.1652 -3.1599 -3.1599 -3.1248 -3.1248 -3.1062 -3.1062 -3.1029 -3.1029 -3.0994 -3.0994 -3.0745 -3.0745 -3.0350 -3.0350 -3.0262 -3.0262 -3.0204 -3.0204 -3.0123 -3.0123 -3.0082 -3.0082 -2.9970 -2.9970 -2.9597 -2.9597 -2.8920 -2.8920 -2.2471 -2.2471 -0.1840 -0.1840 -0.1396 -0.1396 -0.0089 -0.0089 0.5594 0.5594 0.6286 0.6286 0.7100 0.7100 1.2275 1.2275 1.4604 1.4604 1.4707 1.4707 1.4892 1.4892 1.5021 1.5021 2.6836 2.6836 3.1232 3.1232 3.1448 3.1448 3.2165 3.2165 3.2244 3.2244 3.4543 3.4543 3.6019 3.6019 3.6780 3.6780 3.8895 3.8895 3.9884 3.9884 3.9934 3.9934 4.1962 4.1962 4.7317 4.7317 4.7618 4.7618 5.1090 5.1090 5.1255 5.1255 5.2526 5.2526 7.8953 7.8953 8.6280 8.6280 8.9848 8.9848 9.4607 9.4607 9.8819 9.8819 10.1496 10.1496 10.4716 10.4716 10.8002 10.8002 11.0681 11.0681 11.0962 11.0962 11.6356 11.6356 11.7528 11.7528 12.0220 12.0220 12.1229 12.1229 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 0.4069 ( 12088 PWs) bands (ev): -14.4044 -14.4037 -14.3359 -14.3357 -12.2401 -12.2392 -12.2166 -12.2140 -12.1046 -12.1014 -12.0842 -12.0831 -12.0118 -12.0085 -11.9902 -11.9886 -5.2988 -5.2897 -5.2887 -5.2840 -5.2816 -5.2766 -5.2674 -5.2673 -5.2594 -5.2562 -5.2471 -5.2459 -5.2326 -5.2311 -5.2255 -5.2132 -5.2104 -5.2023 -5.1980 -5.1926 -5.1868 -5.1859 -5.1850 -5.1665 -3.4384 -3.3968 -3.3844 -3.3442 -3.1955 -3.1953 -3.1864 -3.1820 -3.1560 -3.1477 -3.1381 -3.1371 -3.1311 -3.1185 -3.1093 -3.0791 -3.0740 -3.0726 -3.0707 -3.0674 -3.0625 -3.0617 -3.0574 -3.0532 -3.0457 -3.0378 -3.0369 -3.0190 -3.0146 -3.0088 -2.9974 -2.9917 -2.9874 -2.9832 -2.9727 -2.9682 -2.6914 -2.6180 -2.1866 -2.1795 -0.4355 -0.4006 0.0652 0.0999 0.1707 0.1905 0.3058 0.3472 0.5497 0.6036 0.7148 0.7302 0.8814 0.8926 1.2166 1.2252 1.3512 1.3737 1.9859 2.0095 2.1208 2.1426 2.1714 2.1743 2.9826 2.9897 2.9991 3.0221 3.0596 3.0668 3.0700 3.0960 3.6322 3.6498 3.7679 3.7691 3.8435 3.8949 3.9573 3.9587 3.9676 3.9762 4.2179 4.2291 4.4038 4.4054 4.5847 4.5945 4.7877 4.8062 4.8618 4.9008 4.9242 4.9637 4.9971 5.0420 8.2699 8.3262 8.4720 8.5201 8.8168 8.8534 8.9229 9.1294 9.4487 9.8777 9.9645 10.0529 10.0832 10.2656 11.1215 11.1329 11.1843 11.1929 11.2561 11.4168 11.6036 11.7693 11.8299 11.8901 11.9695 12.0742 12.0942 12.1747 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 0.0000-0.8138 ( 12058 PWs) bands (ev): -14.3438 -14.3438 -14.3431 -14.3431 -12.2752 -12.2752 -12.2727 -12.2727 -12.0569 -12.0569 -12.0523 -12.0523 -12.0349 -12.0349 -12.0331 -12.0331 -5.3012 -5.3012 -5.2913 -5.2913 -5.2763 -5.2763 -5.2742 -5.2742 -5.2555 -5.2555 -5.2547 -5.2547 -5.2166 -5.2166 -5.2160 -5.2160 -5.2086 -5.2086 -5.2050 -5.2050 -5.1819 -5.1819 -5.1754 -5.1754 -3.4547 -3.4547 -3.4152 -3.4152 -3.1725 -3.1725 -3.1716 -3.1716 -3.1545 -3.1545 -3.1454 -3.1454 -3.1066 -3.1066 -3.1022 -3.1022 -3.0671 -3.0671 -3.0545 -3.0545 -3.0537 -3.0537 -3.0492 -3.0492 -3.0320 -3.0320 -3.0234 -3.0234 -3.0115 -3.0115 -3.0091 -3.0091 -2.9943 -2.9943 -2.9806 -2.9806 -2.3143 -2.3143 -2.2754 -2.2754 -0.3238 -0.3238 -0.2815 -0.2815 0.3642 0.3642 0.3904 0.3904 0.5335 0.5335 0.5338 0.5338 1.1390 1.1390 1.2043 1.2043 1.5310 1.5310 1.5312 1.5312 2.3519 2.3519 2.3936 2.3936 2.8393 2.8393 2.8514 2.8514 2.8859 2.8859 2.9008 2.9008 3.9839 3.9839 4.0111 4.0111 4.0704 4.0704 4.0740 4.0740 4.1528 4.1528 4.1740 4.1740 4.3337 4.3337 4.3381 4.3381 4.5618 4.5618 4.6352 4.6352 4.8861 4.8861 4.9118 4.9118 8.7666 8.7666 8.8619 8.8619 8.9688 8.9688 8.9846 8.9846 9.2379 9.2379 9.2587 9.2587 10.3617 10.3617 10.4043 10.4043 10.9073 10.9073 11.0037 11.0037 11.6613 11.6613 11.8798 11.8798 12.4205 12.4205 12.7016 12.7017 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 ( 12056 PWs) bands (ev): -14.4230 -14.4228 -14.3687 -14.3684 -12.1920 -12.1908 -12.1732 -12.1722 -12.1168 -12.1164 -12.0873 -12.0865 -12.0133 -12.0120 -11.9806 -11.9805 -5.2956 -5.2908 -5.2881 -5.2851 -5.2770 -5.2744 -5.2628 -5.2604 -5.2578 -5.2527 -5.2490 -5.2460 -5.2415 -5.2366 -5.2209 -5.2100 -5.2037 -5.1960 -5.1933 -5.1895 -5.1880 -5.1805 -5.1788 -5.1756 -3.3624 -3.3407 -3.2999 -3.2744 -3.2098 -3.1977 -3.1825 -3.1753 -3.1676 -3.1575 -3.1492 -3.1411 -3.1369 -3.1246 -3.1160 -3.1066 -3.0989 -3.0839 -3.0806 -3.0795 -3.0737 -3.0663 -3.0494 -3.0456 -3.0414 -3.0366 -3.0231 -3.0103 -3.0073 -2.9998 -2.9960 -2.9885 -2.9821 -2.9745 -2.9636 -2.9580 -2.8184 -2.7495 -2.4112 -2.3801 -0.2001 -0.1849 0.0374 0.0652 0.0696 0.0894 0.4363 0.4873 0.5854 0.6242 0.6998 0.7260 0.8061 0.8385 0.8504 0.8639 1.4924 1.4932 1.8562 1.8610 2.1007 2.1189 2.4030 2.4360 2.9379 2.9702 3.0593 3.0783 3.2523 3.2684 3.3247 3.3476 3.5046 3.5312 3.6799 3.6971 3.7918 3.8114 3.8884 3.8989 4.0611 4.0652 4.1192 4.1367 4.1805 4.2060 4.3577 4.3732 4.6873 4.7056 4.8009 4.8072 5.3124 5.3155 5.4853 5.5005 8.5705 8.5958 8.6953 8.9128 9.0245 9.1555 9.5017 9.5687 9.6984 9.8055 9.9260 10.1211 10.2796 10.3576 10.4013 10.4415 10.7067 10.8671 11.1319 11.1660 11.3077 11.3676 11.6107 11.6883 11.7147 11.7346 11.8531 11.9369 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 0.4069 ( 12067 PWs) bands (ev): -14.3897 -14.3892 -14.3501 -14.3499 -12.2372 -12.2365 -12.2234 -12.2211 -12.0973 -12.0956 -12.0714 -12.0710 -12.0213 -12.0195 -11.9968 -11.9965 -5.3017 -5.2982 -5.2873 -5.2862 -5.2820 -5.2788 -5.2656 -5.2635 -5.2563 -5.2541 -5.2512 -5.2477 -5.2342 -5.2326 -5.2160 -5.2108 -5.2051 -5.2011 -5.1982 -5.1927 -5.1907 -5.1820 -5.1739 -5.1687 -3.4209 -3.4070 -3.3861 -3.3712 -3.1921 -3.1834 -3.1776 -3.1730 -3.1578 -3.1456 -3.1361 -3.1241 -3.1156 -3.1085 -3.1041 -3.0923 -3.0886 -3.0838 -3.0747 -3.0655 -3.0599 -3.0562 -3.0499 -3.0456 -3.0390 -3.0332 -3.0249 -3.0220 -3.0103 -3.0055 -3.0002 -2.9939 -2.9890 -2.9800 -2.9697 -2.9626 -2.6067 -2.5339 -2.3020 -2.2817 -0.3282 -0.2954 0.0605 0.1072 0.2266 0.2673 0.2784 0.3135 0.5084 0.5295 0.6415 0.6984 0.7452 0.7584 1.1080 1.1295 1.4938 1.5112 1.5760 1.5875 1.9988 2.0052 2.4021 2.4224 2.8570 2.8768 3.0099 3.0364 3.2716 3.2902 3.3553 3.3727 3.6857 3.7114 3.7782 3.7917 3.8670 3.8824 3.9285 3.9486 4.0773 4.0953 4.1878 4.2058 4.3529 4.3791 4.3947 4.4146 4.6872 4.7100 4.8541 4.8704 5.0784 5.0867 5.1822 5.2013 8.1663 8.2181 8.7511 8.7786 8.9550 9.0076 9.2048 9.2625 9.4607 9.4994 9.8686 9.9246 10.0784 10.2088 10.4210 10.5771 10.9290 11.1093 11.3249 11.4704 11.5928 11.6601 11.6825 11.8712 11.9957 12.0249 12.1146 12.1719 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 0.3849-0.8138 ( 12070 PWs) bands (ev): -14.3430 -14.3430 -14.3426 -14.3426 -12.2784 -12.2784 -12.2770 -12.2770 -12.0549 -12.0549 -12.0523 -12.0523 -12.0334 -12.0334 -12.0324 -12.0324 -5.3045 -5.3045 -5.2978 -5.2978 -5.2728 -5.2728 -5.2716 -5.2716 -5.2541 -5.2541 -5.2528 -5.2528 -5.2206 -5.2206 -5.2181 -5.2181 -5.2000 -5.2000 -5.1988 -5.1988 -5.1811 -5.1811 -5.1778 -5.1778 -3.4526 -3.4526 -3.4236 -3.4236 -3.1738 -3.1738 -3.1613 -3.1613 -3.1388 -3.1388 -3.1334 -3.1334 -3.1083 -3.1083 -3.0990 -3.0990 -3.0699 -3.0699 -3.0634 -3.0634 -3.0557 -3.0557 -3.0425 -3.0425 -3.0340 -3.0340 -3.0237 -3.0237 -3.0083 -3.0083 -3.0055 -3.0055 -2.9889 -2.9889 -2.9805 -2.9805 -2.3084 -2.3084 -2.2834 -2.2834 -0.2094 -0.2094 -0.1639 -0.1639 0.1738 0.1738 0.2156 0.2156 0.5842 0.5842 0.5940 0.5940 1.1673 1.1673 1.2132 1.2132 1.3938 1.3938 1.4084 1.4084 2.0077 2.0077 2.0458 2.0458 3.0421 3.0421 3.0731 3.0731 3.1483 3.1483 3.1783 3.1783 3.8077 3.8077 3.8356 3.8356 4.1465 4.1465 4.1593 4.1593 4.2785 4.2785 4.3009 4.3009 4.3625 4.3625 4.3957 4.3957 4.6709 4.6709 4.7070 4.7070 4.8550 4.8550 4.8863 4.8863 8.3154 8.3154 8.3765 8.3765 8.8950 8.8950 8.9722 8.9722 9.4723 9.4723 9.5727 9.5727 10.4761 10.4761 10.6159 10.6159 10.9731 10.9731 11.0917 11.0917 11.5785 11.5785 11.8256 11.8256 12.1069 12.1069 12.3984 12.3985 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 ( 12036 PWs) bands (ev): -14.3961 -14.3958 -14.3958 -14.3956 -12.1827 -12.1822 -12.1822 -12.1806 -12.1159 -12.1159 -12.0609 -12.0585 -12.0405 -12.0405 -11.9819 -11.9819 -5.2952 -5.2952 -5.2879 -5.2841 -5.2841 -5.2713 -5.2613 -5.2608 -5.2608 -5.2503 -5.2503 -5.2480 -5.2392 -5.2392 -5.2185 -5.1989 -5.1989 -5.1969 -5.1902 -5.1891 -5.1891 -5.1851 -5.1763 -5.1763 -3.3628 -3.3339 -3.3339 -3.2605 -3.2052 -3.2052 -3.1956 -3.1726 -3.1726 -3.1472 -3.1422 -3.1422 -3.1352 -3.1054 -3.1054 -3.1034 -3.0926 -3.0926 -3.0910 -3.0785 -3.0785 -3.0588 -3.0578 -3.0578 -3.0373 -3.0251 -3.0251 -3.0092 -3.0092 -3.0001 -2.9927 -2.9813 -2.9813 -2.9636 -2.9636 -2.9613 -2.6517 -2.5803 -2.5803 -2.5657 -0.1800 -0.1800 0.0812 0.1295 0.1295 0.1579 0.4459 0.5531 0.5531 0.5866 0.5983 0.5983 0.7228 0.7228 1.0195 1.0437 1.0443 1.0443 2.1525 2.1525 2.2880 2.3027 2.3027 2.3294 2.8345 2.8345 3.1529 3.2026 3.2026 3.2429 3.2467 3.2467 3.6721 3.6721 3.7566 3.7806 3.7806 3.7858 4.0163 4.0163 4.0208 4.0270 4.1384 4.1384 4.1865 4.1935 4.1935 4.2150 4.3126 4.3126 5.2655 5.2655 5.2815 5.3068 5.4115 5.4115 8.7844 8.7844 9.1317 9.2362 9.3261 9.3261 9.5050 9.5050 9.5995 9.5995 9.6557 9.8952 10.1661 10.1661 10.3970 10.3970 10.4721 10.5519 10.9213 11.2578 11.3397 11.3397 11.5592 11.5592 11.6017 11.7024 11.7024 11.9533 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 0.4069 ( 12054 PWs) bands (ev): -14.3699 -14.3698 -14.3695 -14.3694 -12.2316 -12.2311 -12.2299 -12.2297 -12.0959 -12.0948 -12.0555 -12.0541 -12.0353 -12.0350 -11.9992 -11.9982 -5.3017 -5.3001 -5.2937 -5.2844 -5.2808 -5.2803 -5.2629 -5.2617 -5.2565 -5.2539 -5.2514 -5.2505 -5.2352 -5.2285 -5.2171 -5.2099 -5.2041 -5.2011 -5.1944 -5.1929 -5.1886 -5.1811 -5.1734 -5.1677 -3.4156 -3.4023 -3.4005 -3.3738 -3.1916 -3.1887 -3.1648 -3.1616 -3.1613 -3.1443 -3.1279 -3.1224 -3.1154 -3.1119 -3.1052 -3.0967 -3.0832 -3.0816 -3.0722 -3.0708 -3.0612 -3.0552 -3.0518 -3.0471 -3.0406 -3.0284 -3.0251 -3.0107 -3.0102 -2.9992 -2.9976 -2.9968 -2.9902 -2.9762 -2.9712 -2.9636 -2.4753 -2.4491 -2.4133 -2.4069 -0.1951 -0.1765 -0.0951 -0.0593 0.2781 0.2800 0.3503 0.3635 0.4622 0.5125 0.6302 0.6481 0.8520 0.8924 1.1083 1.1262 1.1290 1.1425 1.6956 1.7067 1.8684 1.8833 2.4527 2.4718 2.9084 2.9223 2.9921 3.0211 3.3778 3.3823 3.4515 3.4719 3.7362 3.7441 3.7826 3.7848 3.8783 3.9142 3.9896 4.0235 4.1397 4.1458 4.2414 4.2425 4.2505 4.2676 4.3701 4.3756 4.3803 4.4178 5.0449 5.0660 5.0880 5.1070 5.2354 5.2628 8.3569 8.4949 8.5071 8.5371 8.8767 8.9597 9.4044 9.4367 9.4606 9.6308 9.6952 9.8395 10.1258 10.2743 10.5672 10.5803 10.6493 10.7835 11.1577 11.1784 11.5048 11.6304 11.8038 11.8328 11.9310 12.0759 12.2092 12.2261 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 0.5774-0.8138 ( 12102 PWs) bands (ev): -14.3424 -14.3424 -14.3424 -14.3424 -12.2798 -12.2798 -12.2793 -12.2793 -12.0553 -12.0553 -12.0507 -12.0507 -12.0345 -12.0345 -12.0305 -12.0305 -5.3043 -5.3043 -5.3018 -5.3018 -5.2767 -5.2767 -5.2652 -5.2652 -5.2545 -5.2545 -5.2516 -5.2516 -5.2209 -5.2209 -5.2128 -5.2128 -5.2091 -5.2091 -5.1896 -5.1896 -5.1815 -5.1815 -5.1787 -5.1787 -3.4506 -3.4506 -3.4284 -3.4284 -3.1732 -3.1732 -3.1541 -3.1541 -3.1408 -3.1408 -3.1278 -3.1278 -3.1029 -3.1029 -3.0979 -3.0979 -3.0734 -3.0734 -3.0603 -3.0603 -3.0551 -3.0551 -3.0475 -3.0475 -3.0290 -3.0290 -3.0219 -3.0219 -3.0131 -3.0131 -2.9959 -2.9959 -2.9911 -2.9911 -2.9825 -2.9825 -2.3010 -2.3010 -2.2915 -2.2915 -0.0743 -0.0743 -0.0275 -0.0275 0.0069 0.0069 0.0548 0.0548 0.6052 0.6052 0.6068 0.6068 1.2155 1.2155 1.2158 1.2158 1.3606 1.3606 1.4151 1.4151 1.8234 1.8234 1.8495 1.8495 3.1644 3.1644 3.2065 3.2065 3.2165 3.2165 3.2523 3.2523 3.7163 3.7163 3.7722 3.7722 4.1436 4.1436 4.1536 4.1536 4.3161 4.3161 4.3216 4.3216 4.5954 4.5954 4.6228 4.6228 4.6417 4.6417 4.6951 4.6951 4.7804 4.7804 4.7855 4.7855 8.1459 8.1459 8.2071 8.2071 9.0423 9.0423 9.1114 9.1114 9.2072 9.2072 9.3932 9.3932 10.7291 10.7291 11.0408 11.0408 11.1566 11.1566 11.2469 11.2469 11.2663 11.2663 11.6271 11.6271 11.9079 11.9080 12.1594 12.1594 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 5.9293 ev ! total energy = -998.96453906 Ry Harris-Foulkes estimate = -998.96453907 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -371.22842531 Ry hartree contribution = 277.89503170 Ry xc contribution = -275.94938900 Ry ewald contribution = -629.68175646 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Tl3AsO4.save init_run : 9.08s CPU 6.07s WALL ( 1 calls) electrons : 486.40s CPU 371.55s WALL ( 1 calls) Called by init_run: wfcinit : 7.35s CPU 5.05s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 374.12s CPU 312.55s WALL ( 22 calls) sum_band : 101.53s CPU 53.00s WALL ( 22 calls) v_of_rho : 0.80s CPU 0.42s WALL ( 23 calls) v_h : 0.06s CPU 0.03s WALL ( 23 calls) v_xc : 0.74s CPU 0.38s WALL ( 23 calls) newd : 8.98s CPU 5.06s WALL ( 23 calls) mix_rho : 0.58s CPU 0.30s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.24s WALL ( 405 calls) cegterg : 368.42s CPU 309.56s WALL ( 198 calls) Called by sum_band: sum_band:bec : 5.84s CPU 2.97s WALL ( 198 calls) addusdens : 2.70s CPU 1.81s WALL ( 22 calls) Called by *egterg: h_psi : 259.87s CPU 199.91s WALL ( 803 calls) s_psi : 7.78s CPU 7.74s WALL ( 803 calls) g_psi : 0.08s CPU 0.09s WALL ( 596 calls) cdiaghg : 86.42s CPU 86.65s WALL ( 794 calls) cegterg:over : 7.93s CPU 8.00s WALL ( 596 calls) cegterg:upda : 4.29s CPU 4.28s WALL ( 596 calls) cegterg:last : 2.13s CPU 2.11s WALL ( 198 calls) cdiaghg:chol : 2.54s CPU 2.49s WALL ( 794 calls) cdiaghg:inve : 2.08s CPU 2.12s WALL ( 794 calls) cdiaghg:para : 6.21s CPU 6.34s WALL ( 1588 calls) Called by h_psi: h_psi:vloc : 245.05s CPU 185.49s WALL ( 803 calls) h_psi:vnl : 14.51s CPU 14.21s WALL ( 803 calls) add_vuspsi : 6.54s CPU 6.37s WALL ( 803 calls) General routines calbec : 15.64s CPU 11.74s WALL ( 1001 calls) fft : 2.54s CPU 1.32s WALL ( 697 calls) ffts : 0.42s CPU 0.22s WALL ( 180 calls) fftw : 321.97s CPU 224.32s WALL ( 368496 calls) interpolate : 0.93s CPU 0.48s WALL ( 180 calls) Parallel routines fft_scatter : 273.12s CPU 196.12s WALL ( 369373 calls) PWSCF : 8m25.18s CPU 6m29.28s WALL This run was terminated on: 17:29:15 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=