Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 34 9 1604 704 111 Max 59 35 10 1607 719 116 Sum 2109 1225 357 57789 25559 4109 bravais-lattice index = 14 lattice parameter (alat) = 9.0707 a.u. unit-cell volume = 587.7204 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 9.070685 celldm(2)= 1.000000 celldm(3)= 0.787500 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.787500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.269841 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2116402), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4232804), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6349206), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.2116402), wk = 0.0533333 k( 7) = ( 0.0000000 0.2000000 0.4232804), wk = 0.0533333 k( 8) = ( 0.0000000 0.2000000 -0.6349206), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.2116402), wk = 0.0533333 k( 11) = ( 0.0000000 0.4000000 0.4232804), wk = 0.0533333 k( 12) = ( 0.0000000 0.4000000 -0.6349206), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0133333 k( 14) = ( 0.2000000 0.2000000 0.2116402), wk = 0.0266667 k( 15) = ( 0.2000000 0.2000000 0.4232804), wk = 0.0266667 k( 16) = ( 0.2000000 0.2000000 -0.6349206), wk = 0.0133333 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.2000000 0.4000000 0.2116402), wk = 0.0533333 k( 19) = ( 0.2000000 0.4000000 0.4232804), wk = 0.0533333 k( 20) = ( 0.2000000 0.4000000 -0.6349206), wk = 0.0266667 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0133333 k( 22) = ( 0.4000000 0.4000000 0.2116402), wk = 0.0266667 k( 23) = ( 0.4000000 0.4000000 0.4232804), wk = 0.0266667 k( 24) = ( 0.4000000 0.4000000 -0.6349206), wk = 0.0133333 k( 25) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0133333 k( 26) = ( -0.2000000 0.2000000 -0.2116402), wk = 0.0266667 k( 27) = ( -0.2000000 0.2000000 -0.4232804), wk = 0.0266667 k( 28) = ( -0.2000000 0.2000000 0.6349206), wk = 0.0133333 k( 29) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 30) = ( -0.2000000 0.4000000 -0.2116402), wk = 0.0533333 k( 31) = ( -0.2000000 0.4000000 -0.4232804), wk = 0.0533333 k( 32) = ( -0.2000000 0.4000000 0.6349206), wk = 0.0266667 k( 33) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0133333 k( 34) = ( -0.4000000 0.4000000 -0.2116402), wk = 0.0266667 k( 35) = ( -0.4000000 0.4000000 -0.4232804), wk = 0.0266667 k( 36) = ( -0.4000000 0.4000000 0.6349206), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0533333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0533333 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0133333 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0266667 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0533333 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0266667 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0133333 k( 22) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0266667 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 25) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0133333 k( 26) = ( -0.2000000 0.2000000 -0.1666667), wk = 0.0266667 k( 27) = ( -0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 28) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0133333 k( 29) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 30) = ( -0.2000000 0.4000000 -0.1666667), wk = 0.0533333 k( 31) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 32) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0266667 k( 33) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0133333 k( 34) = ( -0.4000000 0.4000000 -0.1666667), wk = 0.0266667 k( 35) = ( -0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0133333 Dense grid: 57789 G-vectors FFT dimensions: ( 54, 54, 45) Smooth grid: 25559 G-vectors FFT dimensions: ( 40, 40, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 176, 44) NL pseudopotentials 0.17 Mb ( 88, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1607) G-vector shells 0.01 Mb ( 791) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 176, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.99956, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 25.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 4.3 secs total energy = -184.92494836 Ry Harris-Foulkes estimate = -186.89274072 Ry estimated scf accuracy < 2.54392446 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.6 secs total energy = -185.25919753 Ry Harris-Foulkes estimate = -188.02689102 Ry estimated scf accuracy < 6.98813068 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-03, avg # of iterations = 2.8 total cpu time spent up to now is 9.6 secs total energy = -185.88037903 Ry Harris-Foulkes estimate = -185.96211623 Ry estimated scf accuracy < 0.59130482 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.8 secs total energy = -186.41158795 Ry Harris-Foulkes estimate = -186.44221105 Ry estimated scf accuracy < 0.08158093 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.5 secs total energy = -186.42010277 Ry Harris-Foulkes estimate = -186.42042462 Ry estimated scf accuracy < 0.00509417 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 4.4 total cpu time spent up to now is 17.9 secs total energy = -186.42529755 Ry Harris-Foulkes estimate = -186.42542418 Ry estimated scf accuracy < 0.00032350 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 2.3 total cpu time spent up to now is 19.9 secs total energy = -186.42534767 Ry Harris-Foulkes estimate = -186.42536738 Ry estimated scf accuracy < 0.00005577 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 4.0 total cpu time spent up to now is 23.0 secs total energy = -186.42539952 Ry Harris-Foulkes estimate = -186.42539977 Ry estimated scf accuracy < 0.00012100 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.7 secs total energy = -186.42539339 Ry Harris-Foulkes estimate = -186.42540164 Ry estimated scf accuracy < 0.00013016 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.4 secs total energy = -186.42538658 Ry Harris-Foulkes estimate = -186.42539445 Ry estimated scf accuracy < 0.00009934 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.1 secs total energy = -186.42537760 Ry Harris-Foulkes estimate = -186.42538715 Ry estimated scf accuracy < 0.00007308 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.7 secs total energy = -186.42536671 Ry Harris-Foulkes estimate = -186.42537915 Ry estimated scf accuracy < 0.00003722 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.5 total cpu time spent up to now is 31.8 secs total energy = -186.42537094 Ry Harris-Foulkes estimate = -186.42537156 Ry estimated scf accuracy < 0.00000226 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 4.0 total cpu time spent up to now is 35.0 secs total energy = -186.42537322 Ry Harris-Foulkes estimate = -186.42537337 Ry estimated scf accuracy < 0.00000065 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -186.42537317 Ry Harris-Foulkes estimate = -186.42537324 Ry estimated scf accuracy < 0.00000021 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 3.1 total cpu time spent up to now is 39.2 secs total energy = -186.42537323 Ry Harris-Foulkes estimate = -186.42537324 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-11, avg # of iterations = 1.8 total cpu time spent up to now is 41.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3163 PWs) bands (ev): -12.7429 -12.7429 -10.8175 -10.8175 -10.4558 -10.4558 -10.4298 -10.4298 -4.6390 -4.6390 -0.5025 -0.5025 0.2982 0.2982 1.9848 1.9848 2.2127 2.2127 2.3655 2.3655 2.9418 2.9418 3.4602 3.4602 3.8698 3.8698 3.8760 3.8760 5.2670 5.2670 5.3121 5.3121 5.5350 5.5350 5.7855 5.7855 6.8862 6.8862 7.0918 7.0918 10.9802 10.9802 12.3862 12.3863 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2116 ( 3191 PWs) bands (ev): -12.5777 -12.5777 -10.8461 -10.8461 -10.4052 -10.4052 -10.3825 -10.3825 -4.9226 -4.9226 -1.8155 -1.8155 0.5432 0.5432 2.1798 2.1798 2.3691 2.3691 2.6280 2.6280 2.9669 2.9669 3.0100 3.0100 3.6042 3.6042 3.9962 3.9962 5.1981 5.1981 5.2109 5.2109 5.6220 5.6220 6.0646 6.0646 8.0219 8.0219 8.2052 8.2052 10.7081 10.7081 12.1724 12.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4233 ( 3196 PWs) bands (ev): -12.1230 -12.1230 -11.0418 -11.0418 -10.2996 -10.2996 -10.2862 -10.2862 -5.2113 -5.2113 -3.5685 -3.5685 1.0727 1.0727 1.7939 1.7939 1.8674 1.8674 2.2743 2.2743 2.7356 2.7356 2.7590 2.7590 4.0073 4.0073 4.8256 4.8256 4.8347 4.8347 5.1774 5.1774 6.0923 6.0923 7.0488 7.0488 9.7732 9.7732 9.9703 9.9703 10.6618 10.6618 11.7907 11.7907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6349 ( 3184 PWs) bands (ev): -11.5243 -11.5243 -11.5242 -11.5242 -10.2409 -10.2409 -10.2408 -10.2408 -4.7909 -4.7909 -4.7909 -4.7909 1.3967 1.3967 1.3968 1.3968 1.7295 1.7295 1.7296 1.7296 3.0172 3.0172 3.0173 3.0173 4.5482 4.5482 4.5483 4.5483 4.5812 4.5812 4.5813 4.5813 7.2712 7.2712 7.2712 7.2712 10.7052 10.7052 10.7052 10.7052 11.4999 11.4999 11.4999 11.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3216 PWs) bands (ev): -12.6167 -12.6167 -11.1614 -11.1614 -10.4101 -10.4101 -10.3165 -10.3165 -4.3060 -4.3060 -1.0382 -1.0382 0.4379 0.4379 1.6131 1.6131 1.8535 1.8535 2.0649 2.0649 3.5838 3.5838 3.7463 3.7463 3.9015 3.9015 3.9392 3.9392 5.2154 5.2154 5.3762 5.3762 5.5408 5.5408 5.9390 5.9390 7.1048 7.1048 7.3361 7.3361 11.1932 11.1932 12.1092 12.1098 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2116 ( 3190 PWs) bands (ev): -12.4569 -12.4569 -11.1155 -11.1155 -10.3731 -10.3731 -10.3224 -10.3224 -4.6163 -4.6163 -2.0927 -2.0927 0.4431 0.4431 1.2452 1.2452 2.3605 2.3605 2.8198 2.8198 2.8973 2.8973 3.7539 3.7539 3.8511 3.8511 3.9236 3.9236 5.1018 5.1018 5.3871 5.3871 5.5437 5.5437 6.3695 6.3695 8.1317 8.1317 8.3192 8.3192 10.8785 10.8785 11.8204 11.8204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4233 ( 3187 PWs) bands (ev): -12.0226 -12.0226 -11.1255 -11.1255 -10.3395 -10.3395 -10.3056 -10.3056 -4.9992 -4.9992 -3.6667 -3.6667 0.6353 0.6353 1.2039 1.2039 1.8161 1.8161 1.8677 1.8677 3.2333 3.2333 3.7003 3.7003 4.2180 4.2180 4.7597 4.7597 4.8664 4.8664 5.2579 5.2579 6.1217 6.1217 7.2255 7.2255 9.7040 9.7040 10.0133 10.0133 10.5652 10.5652 11.2430 11.2430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.6349 ( 3196 PWs) bands (ev): -11.4813 -11.4813 -11.4709 -11.4709 -10.3043 -10.3043 -10.3023 -10.3023 -4.7308 -4.7308 -4.7295 -4.7295 0.8195 0.8195 1.0393 1.0393 1.4746 1.4746 1.5459 1.5459 3.7248 3.7248 3.7834 3.7834 4.3985 4.3985 4.4080 4.4080 4.8367 4.8367 4.8431 4.8431 7.3890 7.3890 7.4171 7.4171 10.0694 10.0694 10.5646 10.5646 10.9458 10.9458 11.0458 11.0458 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 0.9480 0.9480 0.6977 0.6977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3218 PWs) bands (ev): -12.2577 -12.2577 -11.7308 -11.7308 -10.3323 -10.3323 -10.2736 -10.2736 -3.4207 -3.4207 -2.2195 -2.2195 0.8284 0.8284 1.3285 1.3285 1.4654 1.4654 1.5853 1.5853 3.8592 3.8592 3.9637 3.9637 3.9952 3.9952 4.1234 4.1234 5.1503 5.1503 5.1590 5.1590 5.9878 5.9878 6.3153 6.3153 7.5755 7.5755 7.7198 7.7198 11.2847 11.2847 11.4434 11.4434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2116 ( 3197 PWs) bands (ev): -12.1157 -12.1157 -11.6237 -11.6237 -10.3234 -10.3234 -10.2902 -10.2902 -3.8313 -3.8313 -2.8637 -2.8637 0.3087 0.3087 0.5690 0.5690 2.5040 2.5040 2.6739 2.6739 3.0327 3.0327 3.4506 3.4506 4.2659 4.2659 4.2741 4.2741 5.0692 5.0692 5.3084 5.3084 6.1658 6.1658 6.6691 6.6691 8.4190 8.4190 8.5459 8.5459 10.8200 10.8200 11.1369 11.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4233 ( 3201 PWs) bands (ev): -11.7492 -11.7492 -11.3956 -11.3956 -10.3712 -10.3712 -10.3417 -10.3417 -4.4961 -4.4961 -3.9831 -3.9831 0.1906 0.1906 0.4421 0.4421 1.7656 1.7656 1.7868 1.7868 4.0653 4.0653 4.1166 4.1166 4.2201 4.2201 4.8059 4.8059 5.0033 5.0033 5.2685 5.2685 6.7233 6.7233 7.3815 7.3815 9.5359 9.5359 10.0311 10.0311 10.2431 10.2431 10.4833 10.4833 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 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.6349 ( 3214 PWs) bands (ev): -11.3951 -11.3951 -11.3761 -11.3761 -10.4170 -10.4170 -10.4164 -10.4164 -4.6261 -4.6261 -4.6251 -4.6251 0.2090 0.2090 0.4319 0.4319 1.4091 1.4091 1.4500 1.4500 4.0054 4.0054 4.0098 4.0098 4.8830 4.8830 4.8927 4.8927 5.1328 5.1328 5.1392 5.1392 7.7162 7.7162 7.7597 7.7597 9.0074 9.0074 9.5621 9.5621 10.9642 10.9642 10.9980 10.9980 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 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 = 0.2000 0.2000-0.0000 ( 3202 PWs) bands (ev): -12.4995 -12.4995 -11.3115 -11.3115 -10.4780 -10.4780 -10.2701 -10.2701 -4.0317 -4.0317 -1.4674 -1.4674 0.5632 0.5632 1.4369 1.4369 1.8095 1.8095 2.1400 2.1400 3.6762 3.6762 3.7677 3.7677 3.8356 3.8356 3.9973 3.9973 5.1382 5.1382 5.1904 5.1904 5.4896 5.4896 6.2159 6.2159 7.2716 7.2716 7.6918 7.6918 11.2638 11.2638 11.6941 11.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2116 ( 3193 PWs) bands (ev): -12.3456 -12.3456 -11.2507 -11.2507 -10.4281 -10.4281 -10.2879 -10.2879 -4.3873 -4.3873 -2.3799 -2.3799 0.3813 0.3813 1.3250 1.3250 2.2415 2.2415 2.6615 2.6615 2.8693 2.8693 3.6963 3.6963 4.0448 4.0448 4.1462 4.1462 5.1789 5.1789 5.2112 5.2112 5.5112 5.5112 6.6181 6.6181 8.2165 8.2165 8.5094 8.5094 10.7959 10.7959 11.7074 11.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4233 ( 3197 PWs) bands (ev): -11.9337 -11.9337 -11.1925 -11.1925 -10.3581 -10.3581 -10.3238 -10.3238 -4.8945 -4.8945 -3.7939 -3.7939 0.3202 0.3202 1.3781 1.3781 1.5781 1.5781 2.2485 2.2485 2.7266 2.7266 4.1460 4.1460 4.4204 4.4204 4.7613 4.7613 4.9171 4.9171 5.3205 5.3205 6.0317 6.0317 7.3845 7.3845 9.5370 9.5370 10.0908 10.0908 10.3012 10.3012 11.6187 11.6187 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 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.6349 ( 3190 PWs) bands (ev): -11.4741 -11.4741 -11.4071 -11.4071 -10.4002 -10.4002 -10.2709 -10.2709 -4.9152 -4.9152 -4.5756 -4.5756 0.3957 0.3957 1.0898 1.0898 1.1743 1.1743 2.2523 2.2523 3.0096 3.0096 4.2991 4.2991 4.4681 4.4681 4.6148 4.6148 4.8736 4.8736 5.0595 5.0595 7.1565 7.1565 7.7718 7.7718 9.1903 9.1903 10.7881 10.7881 10.9734 10.9734 11.4936 11.4936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 3188 PWs) bands (ev): -12.1726 -12.1726 -11.7193 -11.7193 -10.4316 -10.4316 -10.3201 -10.3201 -3.3154 -3.3154 -2.3748 -2.3748 0.9077 0.9077 1.3526 1.3526 1.5542 1.5542 1.8502 1.8502 3.7868 3.7868 3.8658 3.8658 3.9548 3.9548 3.9683 3.9683 5.1091 5.1091 5.2828 5.2828 5.5115 5.5115 6.1339 6.1339 7.8027 7.8027 7.9728 7.9728 11.2972 11.2972 11.7682 11.7682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2116 ( 3204 PWs) bands (ev): -12.0376 -12.0376 -11.6180 -11.6180 -10.4013 -10.4013 -10.3239 -10.3239 -3.7994 -3.7994 -3.0529 -3.0529 0.5186 0.5186 0.9776 0.9776 2.3179 2.3179 2.5385 2.5385 2.8898 2.8898 3.3434 3.3434 4.3660 4.3660 4.4288 4.4288 5.1429 5.1429 5.3512 5.3512 5.7172 5.7172 6.4677 6.4677 8.5590 8.5590 8.6905 8.6905 10.8611 10.8611 11.5315 11.5315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4233 ( 3203 PWs) bands (ev): -11.6972 -11.6972 -11.4053 -11.4053 -10.3754 -10.3754 -10.3537 -10.3537 -4.5896 -4.5896 -4.1585 -4.1585 0.4045 0.4045 0.9634 0.9634 1.4849 1.4849 1.7778 1.7778 3.6236 3.6236 4.3483 4.3483 4.4545 4.4545 4.6421 4.6421 5.0996 5.0996 5.3276 5.3276 6.3388 6.3388 7.0829 7.0829 9.7212 9.7212 10.1137 10.1137 10.3394 10.3394 10.9842 10.9842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.6349 ( 3210 PWs) bands (ev): -11.4063 -11.4063 -11.3567 -11.3567 -10.4340 -10.4340 -10.3476 -10.3476 -4.8872 -4.8872 -4.6800 -4.6800 0.4167 0.4167 0.8244 0.8244 1.1202 1.1202 1.6359 1.6359 3.9372 3.9372 4.3662 4.3662 4.3847 4.3847 4.9272 4.9272 5.1637 5.1637 5.2367 5.2367 7.0608 7.0608 7.3516 7.3516 9.3544 9.3544 10.4101 10.4101 10.9920 10.9920 11.1003 11.1003 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3172 PWs) bands (ev): -11.9617 -11.9617 -11.7671 -11.7671 -10.5339 -10.5339 -10.4590 -10.4590 -3.0477 -3.0477 -2.7051 -2.7051 1.1008 1.1008 1.2869 1.2869 1.8767 1.8767 2.0958 2.0958 3.7761 3.7761 3.7943 3.7943 3.8352 3.8352 3.8652 3.8652 4.8905 4.8905 5.2750 5.2750 5.3477 5.3477 5.4155 5.4155 8.1919 8.1919 8.2883 8.2883 11.7124 11.7124 11.9786 11.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2116 ( 3192 PWs) bands (ev): -11.8460 -11.8460 -11.6692 -11.6692 -10.4821 -10.4821 -10.4284 -10.4284 -3.6682 -3.6682 -3.4010 -3.4010 1.1220 1.1220 1.5734 1.5734 2.0041 2.0041 2.2721 2.2721 2.7105 2.7105 3.0234 3.0234 4.5708 4.5708 4.6906 4.6906 5.2636 5.2636 5.3026 5.3026 5.3686 5.3686 5.7690 5.7690 8.8176 8.8176 8.8910 8.8910 11.3622 11.3622 11.7981 11.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4233 ( 3205 PWs) bands (ev): -11.5741 -11.5741 -11.4586 -11.4586 -10.3823 -10.3823 -10.3745 -10.3745 -4.6579 -4.6579 -4.4877 -4.4877 1.0510 1.0510 1.1675 1.1675 1.4162 1.4162 2.2973 2.2973 2.8093 2.8093 3.7888 3.7888 4.7257 4.7257 4.8367 4.8367 5.2943 5.2943 5.3900 5.3900 6.0882 6.0882 6.4275 6.4275 10.0730 10.0730 10.1749 10.1749 10.8511 10.8511 11.4404 11.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.6349 ( 3212 PWs) bands (ev): -11.3915 -11.3915 -11.3619 -11.3619 -10.3729 -10.3729 -10.3190 -10.3190 -5.0805 -5.0805 -4.9644 -4.9644 0.7356 0.7356 0.7881 0.7881 1.4427 1.4427 2.4737 2.4737 3.0363 3.0363 4.1285 4.1285 4.6302 4.6302 4.7210 4.7210 5.3243 5.3243 5.3717 5.3717 6.6248 6.6248 6.6737 6.6737 10.2730 10.2730 10.8202 10.8202 11.1237 11.1237 11.2936 11.2936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.0000 ( 3202 PWs) bands (ev): -12.4995 -12.4995 -11.3115 -11.3115 -10.4781 -10.4781 -10.2700 -10.2700 -4.0317 -4.0317 -1.4674 -1.4674 0.5632 0.5632 1.4369 1.4369 1.8095 1.8095 2.1399 2.1399 3.6762 3.6762 3.7676 3.7676 3.8355 3.8355 3.9973 3.9973 5.1382 5.1382 5.1904 5.1904 5.4896 5.4896 6.2160 6.2160 7.2716 7.2716 7.6918 7.6918 11.2638 11.2638 11.6941 11.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.2116 ( 3193 PWs) bands (ev): -12.3456 -12.3456 -11.2507 -11.2507 -10.4281 -10.4281 -10.2879 -10.2879 -4.3873 -4.3873 -2.3799 -2.3799 0.3813 0.3813 1.3250 1.3250 2.2415 2.2415 2.6615 2.6615 2.8693 2.8693 3.6963 3.6963 4.0447 4.0447 4.1462 4.1462 5.1789 5.1789 5.2112 5.2112 5.5112 5.5112 6.6181 6.6181 8.2165 8.2165 8.5094 8.5094 10.7960 10.7960 11.7074 11.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.4233 ( 3197 PWs) bands (ev): -11.9337 -11.9337 -11.1924 -11.1924 -10.3581 -10.3581 -10.3239 -10.3239 -4.8945 -4.8945 -3.7939 -3.7939 0.3202 0.3202 1.3781 1.3781 1.5781 1.5781 2.2485 2.2485 2.7266 2.7266 4.1460 4.1460 4.4204 4.4204 4.7613 4.7613 4.9171 4.9171 5.3205 5.3205 6.0317 6.0317 7.3845 7.3845 9.5370 9.5370 10.0908 10.0908 10.3012 10.3012 11.6187 11.6187 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 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.6349 ( 3190 PWs) bands (ev): -11.4741 -11.4741 -11.4071 -11.4071 -10.4001 -10.4001 -10.2709 -10.2709 -4.9152 -4.9152 -4.5756 -4.5756 0.3958 0.3958 1.0898 1.0898 1.1742 1.1742 2.2523 2.2523 3.0096 3.0096 4.2991 4.2991 4.4681 4.4681 4.6148 4.6148 4.8736 4.8736 5.0595 5.0595 7.1565 7.1565 7.7718 7.7718 9.1903 9.1903 10.7881 10.7881 10.9734 10.9734 11.4935 11.4935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.0000 ( 3188 PWs) bands (ev): -12.1726 -12.1726 -11.7192 -11.7192 -10.4316 -10.4316 -10.3201 -10.3201 -3.3154 -3.3154 -2.3748 -2.3748 0.9077 0.9077 1.3526 1.3526 1.5542 1.5542 1.8502 1.8502 3.7868 3.7868 3.8658 3.8658 3.9548 3.9548 3.9683 3.9683 5.1091 5.1091 5.2828 5.2828 5.5115 5.5115 6.1339 6.1339 7.8027 7.8027 7.9728 7.9728 11.2972 11.2972 11.7682 11.7682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.2116 ( 3204 PWs) bands (ev): -12.0376 -12.0376 -11.6180 -11.6180 -10.4014 -10.4014 -10.3238 -10.3238 -3.7993 -3.7993 -3.0529 -3.0529 0.5186 0.5186 0.9776 0.9776 2.3179 2.3179 2.5385 2.5385 2.8898 2.8898 3.3434 3.3434 4.3660 4.3660 4.4288 4.4288 5.1429 5.1429 5.3511 5.3511 5.7172 5.7172 6.4677 6.4677 8.5590 8.5590 8.6905 8.6905 10.8611 10.8611 11.5315 11.5315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.4233 ( 3203 PWs) bands (ev): -11.6972 -11.6972 -11.4052 -11.4052 -10.3753 -10.3753 -10.3538 -10.3538 -4.5896 -4.5896 -4.1585 -4.1585 0.4046 0.4046 0.9634 0.9634 1.4849 1.4849 1.7778 1.7778 3.6236 3.6236 4.3483 4.3483 4.4546 4.4546 4.6421 4.6421 5.0996 5.0996 5.3276 5.3276 6.3388 6.3388 7.0829 7.0829 9.7212 9.7212 10.1137 10.1137 10.3394 10.3394 10.9842 10.9842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000 0.6349 ( 3210 PWs) bands (ev): -11.4063 -11.4063 -11.3566 -11.3566 -10.4339 -10.4339 -10.3476 -10.3476 -4.8872 -4.8872 -4.6800 -4.6800 0.4167 0.4167 0.8244 0.8244 1.1202 1.1202 1.6359 1.6359 3.9372 3.9372 4.3662 4.3662 4.3847 4.3847 4.9272 4.9272 5.1637 5.1637 5.2367 5.2367 7.0609 7.0609 7.3516 7.3516 9.3544 9.3544 10.4101 10.4101 10.9920 10.9920 11.1003 11.1003 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.0000 ( 3172 PWs) bands (ev): -11.9617 -11.9617 -11.7671 -11.7671 -10.5340 -10.5340 -10.4590 -10.4590 -3.0477 -3.0477 -2.7051 -2.7051 1.1008 1.1008 1.2869 1.2869 1.8768 1.8768 2.0958 2.0958 3.7761 3.7761 3.7943 3.7943 3.8353 3.8353 3.8652 3.8652 4.8905 4.8905 5.2750 5.2750 5.3477 5.3477 5.4156 5.4156 8.1919 8.1919 8.2883 8.2883 11.7124 11.7124 11.9786 11.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.2116 ( 3192 PWs) bands (ev): -11.8460 -11.8460 -11.6692 -11.6692 -10.4821 -10.4821 -10.4283 -10.4283 -3.6682 -3.6682 -3.4010 -3.4010 1.1220 1.1220 1.5734 1.5734 2.0041 2.0041 2.2721 2.2721 2.7105 2.7105 3.0235 3.0235 4.5707 4.5707 4.6906 4.6906 5.2636 5.2636 5.3026 5.3026 5.3686 5.3686 5.7690 5.7690 8.8176 8.8176 8.8910 8.8910 11.3622 11.3622 11.7981 11.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.4233 ( 3205 PWs) bands (ev): -11.5742 -11.5742 -11.4586 -11.4586 -10.3822 -10.3822 -10.3745 -10.3745 -4.6579 -4.6579 -4.4877 -4.4877 1.0510 1.0510 1.1675 1.1675 1.4162 1.4162 2.2973 2.2973 2.8093 2.8093 3.7888 3.7888 4.7256 4.7256 4.8367 4.8367 5.2943 5.2943 5.3900 5.3900 6.0882 6.0882 6.4275 6.4275 10.0730 10.0730 10.1749 10.1749 10.8511 10.8511 11.4404 11.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.6349 ( 3212 PWs) bands (ev): -11.3915 -11.3915 -11.3618 -11.3618 -10.3729 -10.3729 -10.3191 -10.3191 -5.0805 -5.0805 -4.9644 -4.9644 0.7356 0.7356 0.7881 0.7881 1.4427 1.4427 2.4737 2.4737 3.0363 3.0363 4.1285 4.1285 4.6302 4.6302 4.7210 4.7210 5.3242 5.3242 5.3717 5.3717 6.6248 6.6248 6.6737 6.6737 10.2730 10.2730 10.8202 10.8202 11.1237 11.1237 11.2936 11.2936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4285 ev ! total energy = -186.42537323 Ry Harris-Foulkes estimate = -186.42537323 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.21135524 Ry hartree contribution = 42.95104143 Ry xc contribution = -62.74066280 Ry ewald contribution = -127.42431817 Ry smearing contrib. (-TS) = -0.00007845 Ry convergence has been achieved in 17 iterations Writing output data file TeO2.save init_run : 0.78s CPU 0.86s WALL ( 1 calls) electrons : 37.82s CPU 38.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.30s CPU 32.09s WALL ( 17 calls) sum_band : 5.66s CPU 5.80s WALL ( 17 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.07s CPU 0.07s WALL ( 18 calls) newd : 0.72s CPU 0.74s WALL ( 18 calls) mix_rho : 0.06s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 1260 calls) cegterg : 29.82s CPU 30.45s WALL ( 612 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.44s WALL ( 612 calls) addusdens : 0.44s CPU 0.45s WALL ( 17 calls) Called by *egterg: h_psi : 17.78s CPU 18.14s WALL ( 2129 calls) s_psi : 1.15s CPU 1.15s WALL ( 2129 calls) g_psi : 0.04s CPU 0.04s WALL ( 1481 calls) cdiaghg : 8.72s CPU 8.82s WALL ( 2093 calls) cegterg:over : 0.80s CPU 0.88s WALL ( 1481 calls) cegterg:upda : 0.69s CPU 0.69s WALL ( 1481 calls) cegterg:last : 0.22s CPU 0.30s WALL ( 612 calls) cdiaghg:chol : 0.49s CPU 0.53s WALL ( 2093 calls) cdiaghg:inve : 0.19s CPU 0.23s WALL ( 2093 calls) cdiaghg:para : 0.47s CPU 0.53s WALL ( 4186 calls) Called by h_psi: h_psi:vloc : 14.71s CPU 15.13s WALL ( 2129 calls) h_psi:vnl : 3.00s CPU 2.96s WALL ( 2129 calls) add_vuspsi : 1.44s CPU 1.41s WALL ( 2129 calls) General routines calbec : 2.04s CPU 2.02s WALL ( 2741 calls) fft : 0.18s CPU 0.15s WALL ( 542 calls) ffts : 0.01s CPU 0.02s WALL ( 140 calls) fftw : 16.34s CPU 16.65s WALL ( 329040 calls) interpolate : 0.04s CPU 0.06s WALL ( 140 calls) Parallel routines fft_scatter : 8.23s CPU 8.26s WALL ( 329722 calls) PWSCF : 40.96s CPU 43.16s WALL This run was terminated on: 20:59:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=