Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:30 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 22 6 2851 1346 198 Max 38 23 7 2860 1375 209 Sum 2689 1639 451 205471 98195 14453 bravais-lattice index = 14 lattice parameter (alat) = 10.0458 a.u. unit-cell volume = 1605.1612 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.045783 celldm(2)= 1.000000 celldm(3)= 1.828254 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 1.828254 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.546970 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Te 6.00 127.60000 Te( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1823233), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1823233), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1823233), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1823233), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1823233), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1823233), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1823233), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1823233), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1823233), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1823233), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 205471 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 98195 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 366, 132) NL pseudopotentials 0.79 Mb ( 183, 284) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2853) G-vector shells 0.01 Mb ( 1445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 366, 528) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 1.14 Mb ( 284, 2, 132) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 109.99839, renormalised to 110.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 77.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 16.3 secs total energy = -711.12501746 Ry Harris-Foulkes estimate = -789.25518631 Ry estimated scf accuracy < 88.43064835 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 38.1 secs total energy = -715.70337284 Ry Harris-Foulkes estimate = -1045.94401036 Ry estimated scf accuracy < 1329.70822660 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 64.9 secs total energy = -783.00143991 Ry Harris-Foulkes estimate = -810.46155762 Ry estimated scf accuracy < 90.71571905 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 80.4 secs total energy = -791.76307391 Ry Harris-Foulkes estimate = -801.42553201 Ry estimated scf accuracy < 143.13498332 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 87.8 secs total energy = -793.17301041 Ry Harris-Foulkes estimate = -793.56534181 Ry estimated scf accuracy < 45.39000280 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 95.2 secs total energy = -792.58337545 Ry Harris-Foulkes estimate = -793.26627097 Ry estimated scf accuracy < 38.55855078 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 102.6 secs total energy = -790.13007567 Ry Harris-Foulkes estimate = -792.64858190 Ry estimated scf accuracy < 31.30641640 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 110.0 secs total energy = -788.75080819 Ry Harris-Foulkes estimate = -790.42137165 Ry estimated scf accuracy < 24.18494602 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 117.4 secs total energy = -788.56217448 Ry Harris-Foulkes estimate = -788.95069258 Ry estimated scf accuracy < 13.59861383 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 124.8 secs total energy = -786.80703501 Ry Harris-Foulkes estimate = -788.63648479 Ry estimated scf accuracy < 11.79969873 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 133.0 secs total energy = -786.78459757 Ry Harris-Foulkes estimate = -787.45356204 Ry estimated scf accuracy < 2.79602273 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 6.9 total cpu time spent up to now is 146.1 secs total energy = -787.34957717 Ry Harris-Foulkes estimate = -787.83365784 Ry estimated scf accuracy < 8.28461615 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.7 total cpu time spent up to now is 155.0 secs total energy = -786.40631582 Ry Harris-Foulkes estimate = -788.09093567 Ry estimated scf accuracy < 12.69205402 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 1.3 total cpu time spent up to now is 162.9 secs total energy = -787.78272327 Ry Harris-Foulkes estimate = -788.17991045 Ry estimated scf accuracy < 9.26778015 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 1.3 total cpu time spent up to now is 170.5 secs total energy = -787.32929455 Ry Harris-Foulkes estimate = -787.88562777 Ry estimated scf accuracy < 6.41918225 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 1.3 total cpu time spent up to now is 178.1 secs total energy = -787.35361998 Ry Harris-Foulkes estimate = -787.53731191 Ry estimated scf accuracy < 4.51686127 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.3 total cpu time spent up to now is 186.2 secs total energy = -787.27681433 Ry Harris-Foulkes estimate = -787.43541467 Ry estimated scf accuracy < 7.40396882 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 1.5 total cpu time spent up to now is 193.9 secs total energy = -787.19887899 Ry Harris-Foulkes estimate = -787.32768693 Ry estimated scf accuracy < 1.85451334 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 2.5 total cpu time spent up to now is 202.1 secs total energy = -787.13761371 Ry Harris-Foulkes estimate = -787.25270002 Ry estimated scf accuracy < 0.81203413 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 2.8 total cpu time spent up to now is 210.5 secs total energy = -787.18701203 Ry Harris-Foulkes estimate = -787.23660189 Ry estimated scf accuracy < 2.47061577 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 1.8 total cpu time spent up to now is 218.3 secs total energy = -787.19951991 Ry Harris-Foulkes estimate = -787.20705290 Ry estimated scf accuracy < 0.28614505 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 1.4 total cpu time spent up to now is 226.0 secs total energy = -787.20495278 Ry Harris-Foulkes estimate = -787.20568957 Ry estimated scf accuracy < 0.00971533 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 6.2 total cpu time spent up to now is 241.5 secs total energy = -787.21005499 Ry Harris-Foulkes estimate = -787.21045605 Ry estimated scf accuracy < 0.10808232 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 248.9 secs total energy = -787.21018817 Ry Harris-Foulkes estimate = -787.21009221 Ry estimated scf accuracy < 0.07752888 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 256.3 secs total energy = -787.20658420 Ry Harris-Foulkes estimate = -787.21021978 Ry estimated scf accuracy < 0.09979971 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 263.7 secs total energy = -787.20854909 Ry Harris-Foulkes estimate = -787.20911328 Ry estimated scf accuracy < 0.01571687 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 271.1 secs total energy = -787.20882149 Ry Harris-Foulkes estimate = -787.20887790 Ry estimated scf accuracy < 0.00101876 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 278.5 secs total energy = -787.20881317 Ry Harris-Foulkes estimate = -787.20887317 Ry estimated scf accuracy < 0.00155455 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 285.8 secs total energy = -787.20884333 Ry Harris-Foulkes estimate = -787.20884698 Ry estimated scf accuracy < 0.00003234 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 5.1 total cpu time spent up to now is 299.5 secs total energy = -787.20885583 Ry Harris-Foulkes estimate = -787.20886038 Ry estimated scf accuracy < 0.00001365 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 306.9 secs total energy = -787.20885540 Ry Harris-Foulkes estimate = -787.20885652 Ry estimated scf accuracy < 0.00000419 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 317.5 secs total energy = -787.20885674 Ry Harris-Foulkes estimate = -787.20885690 Ry estimated scf accuracy < 0.00000067 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 6.0 total cpu time spent up to now is 327.5 secs total energy = -787.20885674 Ry Harris-Foulkes estimate = -787.20885679 Ry estimated scf accuracy < 0.00000011 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-11, avg # of iterations = 4.7 total cpu time spent up to now is 342.6 secs total energy = -787.20885680 Ry Harris-Foulkes estimate = -787.20885692 Ry estimated scf accuracy < 0.00000043 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 352.1 secs total energy = -787.20885679 Ry Harris-Foulkes estimate = -787.20885682 Ry estimated scf accuracy < 0.00000008 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 3.2 total cpu time spent up to now is 361.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12321 PWs) bands (ev): -70.0245 -70.0245 -36.9813 -36.9813 -36.6950 -36.6950 -36.6940 -36.6940 -19.4464 -19.4464 -17.1757 -17.1757 -17.1051 -17.1051 -16.7080 -16.7080 -16.1231 -16.1231 -16.1225 -16.1225 -14.9390 -14.9390 -14.4402 -14.4402 -14.2057 -14.2057 -14.2048 -14.2048 -14.1282 -14.1282 -14.1282 -14.1282 -8.6130 -8.6130 -4.9737 -4.9737 -4.7701 -4.7701 -4.1701 -4.1701 -3.5807 -3.5807 -3.3342 -3.3342 -3.3238 -3.3238 -3.0754 -3.0754 -2.9230 -2.9230 -2.8445 -2.8445 -2.2876 -2.2876 -2.2195 -2.2195 -1.3243 -1.3243 -1.2528 -1.2528 -1.1297 -1.1297 -1.0665 -1.0665 -1.0633 -1.0633 -1.0366 -1.0366 -0.9229 -0.9229 -0.8379 -0.8379 -0.7769 -0.7769 -0.7646 -0.7646 -0.7428 -0.7428 -0.3908 -0.3908 -0.3476 -0.3476 -0.2310 -0.2310 -0.1722 -0.1722 -0.1671 -0.1671 -0.1262 -0.1262 -0.0343 -0.0343 -0.0154 -0.0154 0.4682 0.4682 0.6862 0.6862 0.6865 0.6865 0.9239 0.9239 0.9305 0.9305 0.9584 0.9584 1.2453 1.2453 1.2521 1.2521 1.2630 1.2630 1.2760 1.2760 1.2780 1.2780 1.4956 1.4956 1.5141 1.5141 1.5184 1.5184 1.5211 1.5211 4.2761 4.2761 7.4472 7.4472 7.8166 7.8166 9.9871 9.9871 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 0.0010 0.0010 0.0006 0.0006 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1823 ( 12327 PWs) bands (ev): -70.0245 -70.0245 -36.9813 -36.9813 -36.6950 -36.6950 -36.6940 -36.6940 -19.4464 -19.4464 -17.1757 -17.1757 -17.1051 -17.1051 -16.7089 -16.7089 -16.1232 -16.1232 -16.1225 -16.1225 -14.9323 -14.9323 -14.4465 -14.4465 -14.2032 -14.2032 -14.2025 -14.2025 -14.1306 -14.1306 -14.1305 -14.1305 -8.6121 -8.6121 -4.9728 -4.9728 -4.7691 -4.7691 -4.1707 -4.1707 -3.5636 -3.5636 -3.3335 -3.3335 -3.3232 -3.3232 -3.0752 -3.0752 -2.9229 -2.9229 -2.8444 -2.8444 -2.2863 -2.2863 -2.2178 -2.2178 -1.3244 -1.3244 -1.2518 -1.2518 -1.2255 -1.2255 -1.1267 -1.1267 -1.0689 -1.0689 -1.0632 -1.0632 -1.0382 -1.0382 -0.8337 -0.8337 -0.8157 -0.8157 -0.7359 -0.7359 -0.7072 -0.7072 -0.3717 -0.3717 -0.3288 -0.3288 -0.1301 -0.1301 -0.1141 -0.1141 -0.1016 -0.1016 -0.0550 -0.0550 -0.0369 -0.0369 0.0779 0.0779 0.4745 0.4745 0.7259 0.7259 0.7300 0.7300 0.9356 0.9356 0.9428 0.9428 0.9543 0.9543 1.0450 1.0450 1.1852 1.1852 1.1873 1.1873 1.3274 1.3274 1.3432 1.3432 1.4523 1.4523 1.4607 1.4607 1.5121 1.5121 1.5310 1.5310 4.3152 4.3152 7.4332 7.4332 7.8393 7.8393 9.9683 9.9683 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 0.9996 0.9996 0.0768 0.0768 0.0665 0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 12301 PWs) bands (ev): -70.0245 -70.0245 -36.9813 -36.9813 -36.6950 -36.6950 -36.6940 -36.6940 -19.3931 -19.3931 -17.2439 -17.2439 -17.1453 -17.1453 -16.7052 -16.7052 -16.1327 -16.1327 -16.1014 -16.1014 -14.9021 -14.9021 -14.4185 -14.4185 -14.2471 -14.2471 -14.2248 -14.2248 -14.1315 -14.1315 -14.1294 -14.1294 -8.5224 -8.5224 -4.9089 -4.9089 -4.6798 -4.6798 -4.4228 -4.4228 -3.6716 -3.6716 -3.5049 -3.5049 -3.2629 -3.2629 -2.9741 -2.9741 -2.6369 -2.6369 -2.5553 -2.5553 -2.2620 -2.2620 -2.2069 -2.2069 -1.6972 -1.6972 -1.5206 -1.5206 -1.2064 -1.2064 -1.1157 -1.1157 -1.0583 -1.0583 -0.9851 -0.9851 -0.9365 -0.9365 -0.7754 -0.7754 -0.7228 -0.7228 -0.7055 -0.7055 -0.6198 -0.6198 -0.4836 -0.4836 -0.3721 -0.3721 -0.3088 -0.3088 -0.1891 -0.1891 -0.1773 -0.1773 -0.1302 -0.1302 0.0029 0.0029 0.2544 0.2544 0.6505 0.6505 0.6632 0.6632 0.7155 0.7155 0.8850 0.8850 0.9231 0.9231 1.0229 1.0229 1.0743 1.0743 1.1918 1.1918 1.2261 1.2261 1.2689 1.2689 1.3228 1.3228 1.3392 1.3392 1.4484 1.4484 1.5087 1.5087 1.5313 1.5313 4.5285 4.5285 7.7113 7.7113 7.8377 7.8377 9.8518 9.8518 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 0.9999 0.9999 0.9965 0.9965 0.0488 0.0488 0.0041 0.0041 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1823 ( 12272 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.3931 -19.3931 -17.2438 -17.2438 -17.1452 -17.1452 -16.7060 -16.7060 -16.1328 -16.1328 -16.1016 -16.1016 -14.8957 -14.8957 -14.4245 -14.4245 -14.2444 -14.2444 -14.2225 -14.2225 -14.1342 -14.1342 -14.1317 -14.1317 -8.5216 -8.5216 -4.9080 -4.9080 -4.6786 -4.6786 -4.4227 -4.4227 -3.6709 -3.6709 -3.4900 -3.4900 -3.2628 -3.2628 -2.9740 -2.9740 -2.6406 -2.6406 -2.5553 -2.5553 -2.2600 -2.2600 -2.2036 -2.2036 -1.6967 -1.6967 -1.5222 -1.5222 -1.2154 -1.2154 -1.1479 -1.1479 -1.1108 -1.1108 -1.0571 -1.0571 -0.9813 -0.9813 -0.8121 -0.8121 -0.7617 -0.7617 -0.6881 -0.6881 -0.6338 -0.6338 -0.4532 -0.4532 -0.3450 -0.3450 -0.3158 -0.3158 -0.1335 -0.1335 -0.1107 -0.1107 -0.0070 -0.0070 0.1634 0.1634 0.2320 0.2320 0.6175 0.6175 0.6959 0.6959 0.8044 0.8044 0.8419 0.8419 0.9189 0.9189 0.9860 0.9860 1.0791 1.0791 1.1488 1.1488 1.1861 1.1861 1.2404 1.2404 1.3358 1.3358 1.3497 1.3497 1.4023 1.4023 1.4668 1.4668 1.5021 1.5021 4.5557 4.5557 7.7013 7.7013 7.8573 7.8573 9.8462 9.8462 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 0.9951 0.9951 0.5477 0.5477 0.0723 0.0723 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12283 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2731 -19.2731 -17.4246 -17.4246 -17.1909 -17.1909 -16.6974 -16.6974 -16.1536 -16.1536 -16.0621 -16.0621 -14.8109 -14.8109 -14.3663 -14.3663 -14.3434 -14.3434 -14.2562 -14.2562 -14.1548 -14.1548 -14.1368 -14.1368 -8.3333 -8.3333 -4.9021 -4.9021 -4.6382 -4.6382 -4.4488 -4.4488 -3.9057 -3.9057 -3.4002 -3.4002 -3.2355 -3.2355 -2.7878 -2.7878 -2.5368 -2.5368 -2.4173 -2.4173 -2.2378 -2.2378 -2.1230 -2.1230 -1.9541 -1.9541 -1.7342 -1.7342 -1.4271 -1.4271 -1.1245 -1.1245 -1.0749 -1.0749 -1.0713 -1.0713 -0.9475 -0.9475 -0.8044 -0.8044 -0.6337 -0.6337 -0.5711 -0.5711 -0.4905 -0.4905 -0.4707 -0.4707 -0.4319 -0.4319 -0.4180 -0.4180 -0.1976 -0.1976 -0.1366 -0.1366 -0.0790 -0.0790 0.1988 0.1988 0.4532 0.4532 0.6493 0.6493 0.6840 0.6840 0.8334 0.8334 0.8493 0.8493 0.8538 0.8538 0.9102 0.9102 0.9535 0.9535 1.1465 1.1465 1.1593 1.1593 1.2077 1.2077 1.2441 1.2441 1.3642 1.3642 1.4196 1.4196 1.4669 1.4669 1.5091 1.5091 4.9449 4.9449 7.9998 7.9998 8.2259 8.2259 9.3198 9.3198 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 0.5888 0.5888 0.3575 0.3575 0.0156 0.0156 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 0.1823 ( 12275 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2731 -19.2731 -17.4246 -17.4246 -17.1909 -17.1909 -16.6980 -16.6980 -16.1537 -16.1537 -16.0625 -16.0625 -14.8052 -14.8052 -14.3717 -14.3717 -14.3399 -14.3399 -14.2538 -14.2538 -14.1580 -14.1580 -14.1392 -14.1392 -8.3325 -8.3325 -4.9017 -4.9017 -4.6372 -4.6372 -4.4471 -4.4471 -3.9048 -3.9048 -3.3928 -3.3928 -3.2363 -3.2363 -2.7876 -2.7876 -2.5318 -2.5318 -2.4187 -2.4187 -2.2315 -2.2315 -2.1245 -2.1245 -1.9512 -1.9512 -1.7480 -1.7480 -1.4388 -1.4388 -1.1514 -1.1514 -1.0867 -1.0867 -1.0749 -1.0749 -0.9622 -0.9622 -0.8044 -0.8044 -0.6741 -0.6741 -0.6188 -0.6188 -0.5592 -0.5592 -0.5178 -0.5178 -0.4617 -0.4617 -0.3885 -0.3885 -0.1459 -0.1459 -0.0765 -0.0765 0.1560 0.1560 0.2678 0.2678 0.3941 0.3941 0.6962 0.6962 0.7327 0.7327 0.7769 0.7769 0.8324 0.8324 0.8921 0.8921 0.9410 0.9410 0.9653 0.9653 1.1009 1.1009 1.1615 1.1615 1.2321 1.2321 1.2676 1.2676 1.2965 1.2965 1.3917 1.3917 1.4176 1.4176 1.4373 1.4373 4.9565 4.9565 8.0137 8.0137 8.2228 8.2228 9.3213 9.3213 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 0.9761 0.9761 0.3224 0.3224 0.0026 0.0026 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12254 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2041 -19.2041 -17.5262 -17.5262 -17.2099 -17.2099 -16.6926 -16.6926 -16.1644 -16.1644 -16.0440 -16.0440 -14.7471 -14.7471 -14.4088 -14.4088 -14.3319 -14.3319 -14.2683 -14.2683 -14.1784 -14.1784 -14.1415 -14.1415 -8.2341 -8.2341 -4.9891 -4.9891 -4.6047 -4.6047 -4.3025 -4.3025 -3.9762 -3.9762 -3.4171 -3.4171 -3.2242 -3.2242 -2.6726 -2.6726 -2.6360 -2.6360 -2.4015 -2.4015 -2.2808 -2.2808 -2.1763 -2.1763 -1.9457 -1.9457 -1.5991 -1.5991 -1.5953 -1.5953 -1.2257 -1.2257 -1.0405 -1.0405 -1.0405 -1.0405 -0.9161 -0.9161 -0.8641 -0.8641 -0.6115 -0.6115 -0.5919 -0.5919 -0.5158 -0.5158 -0.4745 -0.4745 -0.4679 -0.4679 -0.2415 -0.2415 -0.1769 -0.1769 -0.0300 -0.0300 -0.0141 -0.0141 0.3217 0.3217 0.3420 0.3420 0.4967 0.4967 0.5903 0.5903 0.7669 0.7669 0.8280 0.8280 0.8454 0.8454 0.9275 0.9275 1.0674 1.0674 1.0873 1.0873 1.1838 1.1838 1.2223 1.2223 1.2452 1.2452 1.3809 1.3809 1.3949 1.3949 1.4720 1.4720 1.4918 1.4918 5.1035 5.1035 8.2964 8.2964 8.4903 8.4903 8.7794 8.7794 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 0.9979 0.9979 0.9911 0.9911 0.0845 0.0845 0.0054 0.0054 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1823 ( 12298 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2041 -19.2041 -17.5262 -17.5262 -17.2098 -17.2098 -16.6931 -16.6931 -16.1646 -16.1646 -16.0444 -16.0444 -14.7421 -14.7421 -14.4046 -14.4046 -14.3367 -14.3367 -14.2658 -14.2658 -14.1823 -14.1823 -14.1439 -14.1439 -8.2334 -8.2334 -4.9891 -4.9891 -4.6033 -4.6033 -4.3006 -4.3006 -3.9749 -3.9749 -3.4156 -3.4156 -3.2251 -3.2251 -2.6717 -2.6717 -2.6290 -2.6290 -2.4011 -2.4011 -2.2681 -2.2681 -2.1754 -2.1754 -1.9440 -1.9440 -1.6391 -1.6391 -1.6061 -1.6061 -1.2280 -1.2280 -1.0762 -1.0762 -1.0218 -1.0218 -0.9002 -0.9002 -0.8605 -0.8605 -0.6697 -0.6697 -0.5951 -0.5951 -0.5547 -0.5547 -0.5310 -0.5310 -0.4214 -0.4214 -0.3747 -0.3747 -0.1051 -0.1051 0.0481 0.0481 0.1627 0.1627 0.2362 0.2362 0.3374 0.3374 0.6278 0.6278 0.6374 0.6374 0.8049 0.8049 0.8320 0.8320 0.8936 0.8936 0.9211 0.9211 1.0119 1.0119 1.1353 1.1353 1.1462 1.1462 1.2015 1.2015 1.2955 1.2955 1.3137 1.3137 1.3638 1.3638 1.3846 1.3846 1.4450 1.4450 5.1104 5.1104 8.3003 8.3003 8.4937 8.4937 8.7852 8.7852 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 0.7654 0.7654 0.5939 0.5939 0.0244 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 12302 PWs) bands (ev): -70.0245 -70.0245 -36.9813 -36.9813 -36.6950 -36.6950 -36.6940 -36.6940 -19.3054 -19.3054 -17.3569 -17.3569 -17.2030 -17.2030 -16.7005 -16.7005 -16.1362 -16.1362 -16.0801 -16.0801 -14.8373 -14.8373 -14.3813 -14.3813 -14.3039 -14.3039 -14.2628 -14.2628 -14.1455 -14.1455 -14.1339 -14.1339 -8.3793 -8.3793 -4.8805 -4.8805 -4.6510 -4.6510 -4.5018 -4.5018 -3.8436 -3.8436 -3.4907 -3.4907 -3.1268 -3.1268 -2.8792 -2.8792 -2.5082 -2.5082 -2.4315 -2.4315 -2.2562 -2.2562 -2.0075 -2.0075 -1.9874 -1.9874 -1.7588 -1.7588 -1.3709 -1.3709 -1.1526 -1.1526 -1.1178 -1.1178 -0.9594 -0.9594 -0.9291 -0.9291 -0.8649 -0.8649 -0.6392 -0.6392 -0.6068 -0.6068 -0.5232 -0.5232 -0.4535 -0.4535 -0.4108 -0.4108 -0.3706 -0.3706 -0.2049 -0.2049 -0.1840 -0.1840 -0.1183 -0.1183 0.1569 0.1569 0.4381 0.4381 0.6054 0.6054 0.7486 0.7486 0.7592 0.7592 0.8719 0.8719 0.8797 0.8797 0.9597 0.9597 1.0112 1.0112 1.1336 1.1336 1.1410 1.1410 1.2298 1.2298 1.2895 1.2895 1.3423 1.3423 1.4259 1.4259 1.4449 1.4449 1.5472 1.5472 4.8476 4.8476 7.8801 7.8801 8.1323 8.1323 9.4674 9.4674 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 0.7874 0.7874 0.6812 0.6812 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1823 ( 12288 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.3054 -19.3054 -17.3569 -17.3569 -17.2029 -17.2029 -16.7011 -16.7011 -16.1363 -16.1363 -16.0803 -16.0803 -14.8315 -14.8315 -14.3868 -14.3868 -14.3011 -14.3011 -14.2597 -14.2597 -14.1482 -14.1482 -14.1368 -14.1368 -8.3785 -8.3785 -4.8797 -4.8797 -4.6502 -4.6502 -4.5002 -4.5002 -3.8430 -3.8430 -3.4850 -3.4850 -3.1223 -3.1223 -2.8790 -2.8790 -2.5077 -2.5077 -2.4366 -2.4366 -2.2455 -2.2455 -2.0118 -2.0118 -1.9884 -1.9884 -1.7617 -1.7617 -1.3785 -1.3785 -1.1661 -1.1661 -1.1207 -1.1207 -1.0499 -1.0499 -0.9093 -0.9093 -0.8675 -0.8675 -0.7124 -0.7124 -0.6149 -0.6149 -0.5559 -0.5559 -0.5294 -0.5294 -0.3918 -0.3918 -0.3803 -0.3803 -0.1851 -0.1851 -0.1025 -0.1025 0.1328 0.1328 0.2271 0.2271 0.3759 0.3759 0.6907 0.6907 0.7427 0.7427 0.7614 0.7614 0.8533 0.8533 0.8599 0.8599 0.9531 0.9531 1.0500 1.0500 1.1700 1.1700 1.1915 1.1915 1.2119 1.2119 1.2219 1.2219 1.3041 1.3041 1.3535 1.3535 1.4325 1.4325 1.4803 1.4803 4.8622 4.8622 7.8979 7.8979 8.1264 8.1264 9.4689 9.4689 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 0.9994 0.9994 0.2028 0.2028 0.0498 0.0498 0.0116 0.0116 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 12283 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2058 -19.2058 -17.4761 -17.4761 -17.2682 -17.2682 -16.6950 -16.6950 -16.1357 -16.1357 -16.0606 -16.0606 -14.7514 -14.7514 -14.3806 -14.3806 -14.3339 -14.3339 -14.2975 -14.2975 -14.1683 -14.1683 -14.1442 -14.1442 -8.2239 -8.2239 -4.9905 -4.9905 -4.6440 -4.6440 -4.3791 -4.3791 -3.8869 -3.8869 -3.6140 -3.6140 -2.9146 -2.9146 -2.6964 -2.6964 -2.5562 -2.5562 -2.4038 -2.4038 -2.3801 -2.3801 -2.0664 -2.0664 -1.8781 -1.8781 -1.7810 -1.7810 -1.5745 -1.5745 -1.3957 -1.3957 -1.1085 -1.1085 -0.9461 -0.9461 -0.9124 -0.9124 -0.8038 -0.8038 -0.6728 -0.6728 -0.5857 -0.5857 -0.4605 -0.4605 -0.4109 -0.4109 -0.3794 -0.3794 -0.3154 -0.3154 -0.1747 -0.1747 -0.1096 -0.1096 -0.0375 -0.0375 0.2200 0.2200 0.3079 0.3079 0.4835 0.4835 0.6528 0.6528 0.7329 0.7329 0.8219 0.8219 0.9485 0.9485 0.9792 0.9792 1.0561 1.0561 1.1038 1.1038 1.1368 1.1368 1.2483 1.2483 1.2833 1.2833 1.3625 1.3625 1.4194 1.4194 1.4724 1.4724 1.5055 1.5055 5.0857 5.0857 8.1526 8.1526 8.4124 8.4124 8.9389 8.9389 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 0.9991 0.9991 0.9706 0.9706 0.7441 0.7441 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1823 ( 12278 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2057 -19.2057 -17.4761 -17.4761 -17.2681 -17.2681 -16.6955 -16.6955 -16.1359 -16.1359 -16.0610 -16.0610 -14.7464 -14.7464 -14.3768 -14.3768 -14.3385 -14.3385 -14.2945 -14.2945 -14.1720 -14.1720 -14.1473 -14.1473 -8.2231 -8.2231 -4.9903 -4.9903 -4.6427 -4.6427 -4.3773 -4.3773 -3.8856 -3.8856 -3.6127 -3.6127 -2.9136 -2.9136 -2.6964 -2.6964 -2.5535 -2.5535 -2.4007 -2.4007 -2.3711 -2.3711 -2.0671 -2.0671 -1.8769 -1.8769 -1.7950 -1.7950 -1.5848 -1.5848 -1.4034 -1.4034 -1.1088 -1.1088 -1.0466 -1.0466 -0.8495 -0.8495 -0.7810 -0.7810 -0.6674 -0.6674 -0.5618 -0.5618 -0.5335 -0.5335 -0.4763 -0.4763 -0.4356 -0.4356 -0.3733 -0.3733 -0.1311 -0.1311 -0.0317 -0.0317 0.1195 0.1195 0.1547 0.1547 0.2683 0.2683 0.6772 0.6772 0.7148 0.7148 0.7642 0.7642 0.8161 0.8161 0.9522 0.9522 0.9732 0.9732 1.0568 1.0568 1.1438 1.1438 1.1671 1.1671 1.2000 1.2000 1.2849 1.2849 1.3111 1.3111 1.3549 1.3549 1.4133 1.4133 1.4377 1.4377 5.0926 5.0926 8.1611 8.1611 8.4153 8.4153 8.9421 8.9421 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 0.9990 0.9990 0.6353 0.6353 0.2391 0.2391 0.0273 0.0273 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 ( 12228 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.1707 -19.1707 -17.4393 -17.4393 -17.3766 -17.3766 -16.6946 -16.6946 -16.0905 -16.0905 -16.0893 -16.0893 -14.7174 -14.7174 -14.3625 -14.3625 -14.3616 -14.3616 -14.3154 -14.3154 -14.1615 -14.1615 -14.1615 -14.1615 -8.1594 -8.1594 -5.0420 -5.0420 -4.6051 -4.6051 -4.4641 -4.4641 -3.7853 -3.7853 -3.7673 -3.7673 -2.7478 -2.7478 -2.5255 -2.5255 -2.4990 -2.4990 -2.4024 -2.4024 -2.2447 -2.2447 -2.2431 -2.2431 -1.8772 -1.8772 -1.7585 -1.7585 -1.7068 -1.7068 -1.6846 -1.6846 -1.0534 -1.0534 -0.9447 -0.9447 -0.9024 -0.9024 -0.8635 -0.8635 -0.6125 -0.6125 -0.6079 -0.6079 -0.3822 -0.3822 -0.3219 -0.3219 -0.3182 -0.3182 -0.3113 -0.3113 -0.0994 -0.0994 -0.0969 -0.0969 -0.0098 -0.0098 -0.0014 -0.0014 0.1719 0.1719 0.4814 0.4814 0.6211 0.6211 0.6251 0.6251 0.9685 0.9685 0.9708 0.9708 1.0389 1.0389 1.0502 1.0502 1.1506 1.1506 1.1603 1.1603 1.1670 1.1670 1.3417 1.3417 1.3600 1.3600 1.4548 1.4548 1.4704 1.4704 1.5082 1.5082 5.1299 5.1299 8.1644 8.1644 8.6139 8.6139 8.6406 8.6406 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 0.9997 0.9997 0.9994 0.9994 0.5136 0.5136 0.3414 0.3414 0.2404 0.2404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1823 ( 12288 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.1707 -19.1707 -17.4393 -17.4393 -17.3766 -17.3766 -16.6951 -16.6951 -16.0909 -16.0909 -16.0897 -16.0897 -14.7129 -14.7129 -14.3586 -14.3586 -14.3578 -14.3578 -14.3197 -14.3197 -14.1652 -14.1652 -14.1651 -14.1651 -8.1587 -8.1587 -5.0418 -5.0418 -4.6038 -4.6038 -4.4627 -4.4627 -3.7840 -3.7840 -3.7658 -3.7658 -2.7478 -2.7478 -2.5269 -2.5269 -2.5002 -2.5002 -2.3869 -2.3869 -2.2427 -2.2427 -2.2419 -2.2419 -1.8772 -1.8772 -1.7697 -1.7697 -1.7120 -1.7120 -1.6919 -1.6919 -1.0820 -1.0820 -1.0181 -1.0181 -0.9448 -0.9448 -0.7142 -0.7142 -0.5890 -0.5890 -0.5825 -0.5825 -0.4484 -0.4484 -0.4440 -0.4440 -0.3817 -0.3817 -0.3123 -0.3123 -0.0547 -0.0547 -0.0521 -0.0521 0.0049 0.0049 0.0568 0.0568 0.0668 0.0668 0.6641 0.6641 0.6701 0.6701 0.8212 0.8212 0.9046 0.9046 0.9088 0.9088 1.1240 1.1240 1.1351 1.1351 1.1363 1.1363 1.1543 1.1543 1.1921 1.1921 1.2050 1.2050 1.3436 1.3436 1.3579 1.3579 1.4081 1.4081 1.4725 1.4725 5.1353 5.1353 8.1696 8.1696 8.6190 8.6190 8.6448 8.6448 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 0.8818 0.8818 0.7677 0.7677 0.7523 0.7523 0.4466 0.4466 0.0477 0.0477 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.2887 0.1823 ( 12288 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.3054 -19.3054 -17.3569 -17.3569 -17.2029 -17.2029 -16.7011 -16.7011 -16.1363 -16.1363 -16.0804 -16.0804 -14.8314 -14.8314 -14.3869 -14.3869 -14.3004 -14.3004 -14.2609 -14.2609 -14.1488 -14.1488 -14.1357 -14.1357 -8.3784 -8.3784 -4.8799 -4.8799 -4.6505 -4.6505 -4.5004 -4.5004 -3.8426 -3.8426 -3.4819 -3.4819 -3.1258 -3.1258 -2.8790 -2.8790 -2.5085 -2.5085 -2.4317 -2.4317 -2.2515 -2.2515 -2.0092 -2.0092 -1.9858 -1.9858 -1.7614 -1.7614 -1.3774 -1.3774 -1.1691 -1.1691 -1.1288 -1.1288 -1.0554 -1.0554 -0.9152 -0.9152 -0.8714 -0.8714 -0.6889 -0.6889 -0.6395 -0.6395 -0.5516 -0.5516 -0.5238 -0.5238 -0.3881 -0.3881 -0.3690 -0.3690 -0.1891 -0.1891 -0.0804 -0.0804 0.1013 0.1013 0.2562 0.2562 0.4062 0.4062 0.6494 0.6494 0.7065 0.7065 0.7560 0.7560 0.8859 0.8859 0.8958 0.8958 0.9652 0.9652 1.0337 1.0337 1.0692 1.0692 1.1609 1.1609 1.2424 1.2424 1.2516 1.2516 1.3218 1.3218 1.3929 1.3929 1.4027 1.4027 1.4957 1.4957 4.8627 4.8627 7.8883 7.8883 8.1342 8.1342 9.4710 9.4710 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 0.9998 0.9998 0.9976 0.9976 0.3313 0.3313 0.0012 0.0012 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.4811 0.1823 ( 12278 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.2057 -19.2057 -17.4761 -17.4761 -17.2681 -17.2681 -16.6956 -16.6956 -16.1358 -16.1358 -16.0609 -16.0609 -14.7461 -14.7461 -14.3770 -14.3770 -14.3388 -14.3388 -14.2953 -14.2953 -14.1719 -14.1719 -14.1465 -14.1465 -8.2230 -8.2230 -4.9905 -4.9905 -4.6431 -4.6431 -4.3778 -4.3778 -3.8852 -3.8852 -3.6110 -3.6110 -2.9152 -2.9152 -2.6962 -2.6962 -2.5521 -2.5521 -2.3989 -2.3989 -2.3683 -2.3683 -2.0675 -2.0675 -1.8760 -1.8760 -1.8007 -1.8007 -1.5838 -1.5838 -1.4068 -1.4068 -1.1167 -1.1167 -1.0376 -1.0376 -0.8400 -0.8400 -0.8040 -0.8040 -0.6930 -0.6930 -0.5919 -0.5919 -0.5002 -0.5002 -0.4791 -0.4791 -0.4390 -0.4390 -0.3633 -0.3633 -0.1509 -0.1509 0.0060 0.0060 0.1645 0.1645 0.2292 0.2292 0.2816 0.2816 0.5999 0.5999 0.6802 0.6802 0.7476 0.7476 0.8717 0.8717 0.9071 0.9071 0.9524 0.9524 1.0167 1.0167 1.0857 1.0857 1.1947 1.1947 1.2200 1.2200 1.2854 1.2854 1.3202 1.3202 1.3853 1.3853 1.4313 1.4313 1.4516 1.4516 5.0932 5.0932 8.1572 8.1572 8.4176 8.4176 8.9448 8.9448 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 0.9999 0.9999 0.9920 0.9920 0.0398 0.0398 0.0064 0.0064 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1823 ( 12288 PWs) bands (ev): -70.0245 -70.0245 -36.9812 -36.9812 -36.6950 -36.6950 -36.6940 -36.6940 -19.1706 -19.1706 -17.4393 -17.4393 -17.3766 -17.3766 -16.6952 -16.6952 -16.0908 -16.0908 -16.0896 -16.0896 -14.7123 -14.7123 -14.3593 -14.3593 -14.3586 -14.3586 -14.3204 -14.3204 -14.1645 -14.1645 -14.1644 -14.1644 -8.1585 -8.1585 -5.0420 -5.0420 -4.6045 -4.6045 -4.4634 -4.4634 -3.7830 -3.7830 -3.7649 -3.7649 -2.7478 -2.7478 -2.5258 -2.5258 -2.4988 -2.4988 -2.3787 -2.3787 -2.2451 -2.2451 -2.2442 -2.2442 -1.8774 -1.8774 -1.7797 -1.7797 -1.7073 -1.7073 -1.6895 -1.6895 -1.0960 -1.0960 -1.0196 -1.0196 -0.9505 -0.9505 -0.7137 -0.7137 -0.6157 -0.6157 -0.6113 -0.6113 -0.4406 -0.4406 -0.4394 -0.4394 -0.3857 -0.3857 -0.3397 -0.3397 -0.0589 -0.0589 -0.0531 -0.0531 0.1018 0.1018 0.1131 0.1131 0.1740 0.1740 0.6093 0.6093 0.6924 0.6924 0.6997 0.6997 0.8664 0.8664 0.8733 0.8733 1.0751 1.0751 1.0882 1.0882 1.1428 1.1428 1.1729 1.1729 1.1843 1.1843 1.2435 1.2435 1.3794 1.3794 1.4005 1.4005 1.4131 1.4131 1.4934 1.4934 5.1359 5.1359 8.1670 8.1670 8.6215 8.6215 8.6483 8.6483 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 0.9963 0.9963 0.9905 0.9905 0.6526 0.6526 0.1707 0.1707 0.0816 0.0816 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 1.1514 ev ! total energy = -787.20885679 Ry Harris-Foulkes estimate = -787.20885680 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -536.40534315 Ry hartree contribution = 330.65066044 Ry xc contribution = -209.86862457 Ry ewald contribution = -371.58376368 Ry smearing contrib. (-TS) = -0.00178583 Ry convergence has been achieved in 36 iterations Writing output data file MgCu2TeO12.save init_run : 3.63s CPU 3.77s WALL ( 1 calls) electrons : 349.81s CPU 353.51s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 3.15s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 298.40s CPU 301.39s WALL ( 36 calls) sum_band : 46.91s CPU 47.58s WALL ( 36 calls) v_of_rho : 0.28s CPU 0.29s WALL ( 37 calls) v_h : 0.04s CPU 0.03s WALL ( 37 calls) v_xc : 0.24s CPU 0.26s WALL ( 37 calls) newd : 3.83s CPU 3.87s WALL ( 37 calls) mix_rho : 0.26s CPU 0.26s WALL ( 36 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.58s WALL ( 1241 calls) cegterg : 292.15s CPU 294.80s WALL ( 612 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.36s WALL ( 612 calls) addusdens : 3.37s CPU 3.35s WALL ( 36 calls) Called by *egterg: h_psi : 188.93s CPU 191.50s WALL ( 2267 calls) s_psi : 11.30s CPU 11.33s WALL ( 2267 calls) g_psi : 0.23s CPU 0.26s WALL ( 1638 calls) cdiaghg : 60.51s CPU 60.69s WALL ( 2250 calls) cegterg:over : 12.51s CPU 12.52s WALL ( 1638 calls) cegterg:upda : 7.91s CPU 7.94s WALL ( 1638 calls) cegterg:last : 4.43s CPU 4.33s WALL ( 646 calls) cdiaghg:chol : 2.87s CPU 2.86s WALL ( 2250 calls) cdiaghg:inve : 1.97s CPU 2.01s WALL ( 2250 calls) cdiaghg:para : 4.27s CPU 4.35s WALL ( 4500 calls) Called by h_psi: h_psi:vloc : 162.82s CPU 165.41s WALL ( 2267 calls) h_psi:vnl : 25.70s CPU 25.62s WALL ( 2267 calls) add_vuspsi : 12.23s CPU 12.32s WALL ( 2267 calls) General routines calbec : 18.78s CPU 18.64s WALL ( 2879 calls) fft : 0.69s CPU 0.71s WALL ( 1131 calls) ffts : 0.12s CPU 0.12s WALL ( 292 calls) fftw : 187.54s CPU 190.41s WALL ( 956800 calls) interpolate : 0.30s CPU 0.31s WALL ( 292 calls) Parallel routines fft_scatter : 105.33s CPU 106.87s WALL ( 958223 calls) PWSCF : 6m 1.20s CPU 6m 8.00s WALL This run was terminated on: 15:54:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=