Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 32 9 1689 736 117 Max 58 33 10 1692 750 121 Sum 2053 1177 349 60831 26813 4279 bravais-lattice index = 14 lattice parameter (alat) = 9.5541 a.u. unit-cell volume = 616.6726 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 9.554102 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 60831 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26813 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 194, 48) NL pseudopotentials 0.18 Mb ( 97, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1690) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 194, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.99236, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 11.8 secs total energy = -220.28435823 Ry Harris-Foulkes estimate = -221.41876416 Ry estimated scf accuracy < 1.52367555 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.9 total cpu time spent up to now is 19.2 secs total energy = -220.53708905 Ry Harris-Foulkes estimate = -221.66150313 Ry estimated scf accuracy < 2.50430605 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs total energy = -220.86650357 Ry Harris-Foulkes estimate = -220.89661273 Ry estimated scf accuracy < 0.08482219 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 7.3 total cpu time spent up to now is 33.0 secs total energy = -221.03332567 Ry Harris-Foulkes estimate = -221.05716365 Ry estimated scf accuracy < 0.07344028 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.6 secs total energy = -221.02516075 Ry Harris-Foulkes estimate = -221.03559321 Ry estimated scf accuracy < 0.02802871 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-05, avg # of iterations = 4.6 total cpu time spent up to now is 43.1 secs total energy = -221.03709986 Ry Harris-Foulkes estimate = -221.03732439 Ry estimated scf accuracy < 0.00184060 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.60E-06, avg # of iterations = 11.0 total cpu time spent up to now is 50.7 secs total energy = -221.03694843 Ry Harris-Foulkes estimate = -221.03721174 Ry estimated scf accuracy < 0.00132002 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 55.3 secs total energy = -221.03687422 Ry Harris-Foulkes estimate = -221.03699598 Ry estimated scf accuracy < 0.00059314 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 4.2 total cpu time spent up to now is 60.2 secs total energy = -221.03686863 Ry Harris-Foulkes estimate = -221.03692739 Ry estimated scf accuracy < 0.00017136 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 4.0 total cpu time spent up to now is 66.0 secs total energy = -221.03692486 Ry Harris-Foulkes estimate = -221.03692481 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 4.8 total cpu time spent up to now is 73.5 secs total energy = -221.03692515 Ry Harris-Foulkes estimate = -221.03692673 Ry estimated scf accuracy < 0.00000225 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 80.6 secs total energy = -221.03692688 Ry Harris-Foulkes estimate = -221.03692720 Ry estimated scf accuracy < 0.00000440 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 84.3 secs total energy = -221.03692566 Ry Harris-Foulkes estimate = -221.03692690 Ry estimated scf accuracy < 0.00000367 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 90.9 secs total energy = -221.03692601 Ry Harris-Foulkes estimate = -221.03692610 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 95.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -29.0043 -29.0043 -17.4191 -17.4191 -13.3632 -13.3632 -13.3440 -13.3440 -13.3440 -13.3440 -11.7092 -11.7092 -10.5560 -10.5560 -10.5560 -10.5560 -4.9560 -4.9560 -1.0606 -1.0606 -1.0313 -1.0313 -1.0312 -1.0312 1.6230 1.6230 1.6230 1.6230 3.2999 3.2999 3.3406 3.3406 3.3406 3.3406 4.8125 4.8125 4.8317 4.8317 4.8317 4.8317 8.6987 8.6987 11.2579 11.2579 11.3318 11.3318 11.3449 11.3468 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3353 PWs) bands (ev): -29.0037 -29.0037 -17.3992 -17.3992 -13.4305 -13.4305 -13.3578 -13.3578 -13.3466 -13.3466 -11.7113 -11.7113 -10.5608 -10.5608 -10.5564 -10.5564 -4.7196 -4.7196 -1.0644 -1.0644 -0.9597 -0.9597 -0.9428 -0.9423 1.7053 1.7053 1.7080 1.7100 2.8381 2.8381 3.2445 3.2445 3.2699 3.2706 4.5823 4.5823 4.5948 4.5956 4.8288 4.8288 9.1521 9.1521 11.0419 11.0419 11.4748 11.4845 11.4904 11.4904 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3386 PWs) bands (ev): -29.0026 -29.0026 -17.3578 -17.3578 -13.5847 -13.5847 -13.3625 -13.3625 -13.3517 -13.3516 -11.7157 -11.7157 -10.5705 -10.5705 -10.5569 -10.5569 -4.1967 -4.1967 -1.0990 -1.0990 -0.7659 -0.7659 -0.7497 -0.7491 1.9096 1.9096 1.9414 1.9414 1.9522 1.9554 2.9777 2.9777 2.9995 3.0015 4.1790 4.1790 4.1922 4.1929 4.8348 4.8348 9.9794 9.9794 10.9092 10.9092 11.7404 11.7579 11.7579 11.7618 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3354 PWs) bands (ev): -29.0020 -29.0020 -17.3363 -17.3363 -13.6607 -13.6607 -13.3646 -13.3646 -13.3542 -13.3542 -11.7179 -11.7179 -10.5754 -10.5754 -10.5570 -10.5570 -3.8977 -3.8977 -1.1104 -1.1104 -0.6589 -0.6589 -0.6433 -0.6433 1.4374 1.4374 2.1853 2.1853 2.2065 2.2065 2.6735 2.6735 2.6896 2.6896 4.0247 4.0247 4.0395 4.0395 4.8379 4.8379 10.0663 10.0663 11.4656 11.4656 11.8974 11.8974 11.9005 11.9006 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3353 PWs) bands (ev): -29.0037 -29.0037 -17.3992 -17.3992 -13.4305 -13.4305 -13.3578 -13.3578 -13.3465 -13.3465 -11.7113 -11.7113 -10.5608 -10.5608 -10.5564 -10.5564 -4.7196 -4.7196 -1.0644 -1.0644 -0.9597 -0.9597 -0.9428 -0.9423 1.7053 1.7053 1.7080 1.7100 2.8381 2.8381 3.2445 3.2445 3.2700 3.2706 4.5823 4.5823 4.5948 4.5956 4.8288 4.8288 9.1521 9.1521 11.0419 11.0419 11.4748 11.4845 11.4904 11.4904 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3359 PWs) bands (ev): -29.0035 -29.0035 -17.3911 -17.3911 -13.4432 -13.4432 -13.3722 -13.3722 -13.3582 -13.3582 -11.7063 -11.7063 -10.5615 -10.5615 -10.5488 -10.5488 -4.6405 -4.6405 -1.1839 -1.1839 -0.8735 -0.8735 -0.8562 -0.8562 1.6797 1.6797 1.7649 1.7649 2.8279 2.8279 3.1450 3.1450 3.1711 3.1711 4.6101 4.6101 4.6307 4.6307 4.6390 4.6390 9.2773 9.2773 11.2019 11.2019 11.4415 11.4415 11.4605 11.4605 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3366 PWs) bands (ev): -29.0026 -29.0026 -17.3537 -17.3537 -13.5861 -13.5855 -13.3817 -13.3768 -13.3646 -13.3645 -11.7083 -11.6914 -10.5653 -10.5564 -10.5453 -10.5398 -4.1987 -4.1980 -1.3035 -1.2971 -0.6823 -0.6760 -0.6625 -0.6616 1.7706 1.7719 1.9826 1.9831 2.1052 2.1067 2.8912 2.8916 3.0646 3.0647 4.2240 4.2250 4.2936 4.2948 4.6490 4.6499 9.9308 9.9339 11.0979 11.0992 11.6421 11.6472 11.6800 11.6947 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3351 PWs) bands (ev): -29.0019 -29.0019 -17.3233 -17.3232 -13.7011 -13.6996 -13.3803 -13.3732 -13.3680 -13.3668 -11.7152 -11.6836 -10.5697 -10.5653 -10.5480 -10.5251 -3.7742 -3.7730 -1.3808 -1.3673 -0.5558 -0.5521 -0.5227 -0.5135 1.4669 1.4675 2.0732 2.0756 2.1934 2.1949 2.6722 2.6740 2.8400 2.8412 3.8924 3.8933 4.0023 4.0035 4.6676 4.6688 10.1468 10.1544 11.4193 11.4448 11.8650 11.8691 11.9122 11.9167 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3366 PWs) bands (ev): -29.0020 -29.0020 -17.3321 -17.3320 -13.6730 -13.6718 -13.3823 -13.3713 -13.3595 -13.3582 -11.7205 -11.6871 -10.5731 -10.5710 -10.5528 -10.5225 -3.8863 -3.8850 -1.3127 -1.2987 -0.6561 -0.6546 -0.5434 -0.5318 1.5673 1.5690 1.9747 1.9774 2.2267 2.2295 2.6816 2.6830 3.0104 3.0121 3.8829 3.8833 4.0759 4.0780 4.6818 4.6834 10.1284 10.1366 11.3348 11.3526 11.7292 11.7311 11.9652 11.9832 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3377 PWs) bands (ev): -29.0030 -29.0030 -17.3705 -17.3705 -13.5370 -13.5300 -13.3794 -13.3658 -13.3492 -13.3481 -11.7187 -11.6996 -10.5707 -10.5673 -10.5563 -10.5375 -4.3806 -4.3798 -1.1693 -1.1615 -0.8569 -0.8558 -0.7335 -0.7273 1.7861 1.7879 1.8698 1.8705 2.2818 2.2824 3.0225 3.0225 3.2311 3.2318 4.2314 4.2315 4.4213 4.4239 4.7253 4.7270 9.7183 9.7208 11.0371 11.0463 11.4194 11.4323 11.7431 11.7569 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3386 PWs) bands (ev): -29.0026 -29.0026 -17.3578 -17.3578 -13.5847 -13.5847 -13.3625 -13.3625 -13.3516 -13.3516 -11.7157 -11.7157 -10.5705 -10.5705 -10.5569 -10.5569 -4.1967 -4.1967 -1.0990 -1.0990 -0.7659 -0.7659 -0.7497 -0.7491 1.9096 1.9096 1.9414 1.9414 1.9522 1.9554 2.9777 2.9777 2.9995 3.0015 4.1790 4.1790 4.1922 4.1929 4.8348 4.8348 9.9794 9.9794 10.9092 10.9092 11.7403 11.7579 11.7580 11.7618 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3366 PWs) bands (ev): -29.0026 -29.0026 -17.3537 -17.3537 -13.5861 -13.5855 -13.3817 -13.3768 -13.3646 -13.3645 -11.7083 -11.6914 -10.5653 -10.5564 -10.5453 -10.5398 -4.1987 -4.1980 -1.3035 -1.2971 -0.6823 -0.6760 -0.6625 -0.6616 1.7706 1.7719 1.9826 1.9831 2.1052 2.1067 2.8912 2.8916 3.0646 3.0647 4.2240 4.2250 4.2936 4.2948 4.6490 4.6499 9.9308 9.9339 11.0979 11.0992 11.6421 11.6472 11.6800 11.6947 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3347 PWs) bands (ev): -29.0021 -29.0021 -17.3236 -17.3236 -13.6775 -13.6775 -13.4055 -13.4055 -13.3856 -13.3856 -11.6723 -11.6723 -10.5332 -10.5332 -10.5297 -10.5297 -3.8957 -3.8957 -1.5702 -1.5702 -0.4670 -0.4670 -0.4501 -0.4501 1.6762 1.6762 2.0092 2.0092 2.1290 2.1290 2.6721 2.6721 2.6990 2.6990 4.1155 4.1155 4.3953 4.3953 4.4043 4.4043 10.1706 10.1706 11.3705 11.3705 11.7043 11.7043 11.7286 11.7286 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3349 PWs) bands (ev): -29.0015 -29.0015 -17.2966 -17.2966 -13.7801 -13.7745 -13.4069 -13.4064 -13.3889 -13.3889 -11.6768 -11.6501 -10.5421 -10.5394 -10.5188 -10.4967 -3.5021 -3.5012 -1.7731 -1.7640 -0.3415 -0.3355 -0.3203 -0.3170 1.5206 1.5210 1.8810 1.8831 2.2297 2.2334 2.5859 2.5891 2.6122 2.6130 3.8780 3.8797 4.0999 4.1009 4.4091 4.4108 10.3925 10.4005 11.2490 11.2522 11.7555 11.7818 11.9098 11.9164 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3352 PWs) bands (ev): -29.0015 -29.0015 -17.3010 -17.3009 -13.7763 -13.7713 -13.3936 -13.3893 -13.3779 -13.3778 -11.7007 -11.6575 -10.5610 -10.5592 -10.5298 -10.4929 -3.4919 -3.4906 -1.6744 -1.6589 -0.4431 -0.4407 -0.3814 -0.3688 1.3883 1.3889 2.0594 2.0631 2.2648 2.2663 2.5693 2.5732 2.8916 2.8946 3.7027 3.7035 3.8784 3.8808 4.4893 4.4919 10.2746 10.2856 11.4837 11.4932 11.6726 11.7148 12.0818 12.0847 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3366 PWs) bands (ev): -29.0020 -29.0020 -17.3321 -17.3320 -13.6730 -13.6719 -13.3823 -13.3713 -13.3595 -13.3582 -11.7205 -11.6871 -10.5731 -10.5710 -10.5528 -10.5225 -3.8863 -3.8850 -1.3127 -1.2988 -0.6561 -0.6546 -0.5434 -0.5318 1.5673 1.5690 1.9747 1.9774 2.2267 2.2295 2.6816 2.6830 3.0104 3.0121 3.8829 3.8833 4.0759 4.0780 4.6818 4.6834 10.1284 10.1366 11.3348 11.3526 11.7293 11.7311 11.9652 11.9832 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3354 PWs) bands (ev): -29.0020 -29.0020 -17.3363 -17.3363 -13.6607 -13.6607 -13.3645 -13.3645 -13.3542 -13.3542 -11.7179 -11.7179 -10.5754 -10.5754 -10.5570 -10.5570 -3.8977 -3.8977 -1.1104 -1.1104 -0.6589 -0.6589 -0.6433 -0.6433 1.4374 1.4374 2.1853 2.1853 2.2065 2.2065 2.6735 2.6735 2.6896 2.6896 4.0247 4.0247 4.0395 4.0395 4.8379 4.8379 10.0663 10.0663 11.4656 11.4656 11.8974 11.8974 11.9005 11.9007 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3351 PWs) bands (ev): -29.0019 -29.0019 -17.3233 -17.3232 -13.7011 -13.6996 -13.3803 -13.3732 -13.3680 -13.3668 -11.7152 -11.6836 -10.5697 -10.5653 -10.5480 -10.5251 -3.7742 -3.7730 -1.3808 -1.3673 -0.5558 -0.5521 -0.5227 -0.5135 1.4669 1.4675 2.0732 2.0756 2.1934 2.1949 2.6722 2.6740 2.8400 2.8412 3.8924 3.8933 4.0023 4.0035 4.6676 4.6689 10.1468 10.1544 11.4194 11.4448 11.8650 11.8692 11.9122 11.9167 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3349 PWs) bands (ev): -29.0015 -29.0015 -17.2966 -17.2966 -13.7801 -13.7745 -13.4069 -13.4064 -13.3889 -13.3889 -11.6768 -11.6501 -10.5421 -10.5394 -10.5188 -10.4967 -3.5021 -3.5012 -1.7731 -1.7640 -0.3415 -0.3355 -0.3203 -0.3170 1.5206 1.5210 1.8809 1.8831 2.2297 2.2334 2.5859 2.5891 2.6122 2.6130 3.8780 3.8797 4.0999 4.1009 4.4091 4.4108 10.3925 10.4005 11.2490 11.2522 11.7555 11.7818 11.9098 11.9164 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3338 PWs) bands (ev): -29.0014 -29.0014 -17.2831 -17.2831 -13.8150 -13.8150 -13.4219 -13.4219 -13.3992 -13.3992 -11.6459 -11.6459 -10.5248 -10.5248 -10.4964 -10.4964 -3.3478 -3.3478 -1.9478 -1.9478 -0.2190 -0.2190 -0.1990 -0.1990 1.5600 1.5600 1.7338 1.7338 2.3646 2.3646 2.3948 2.3948 2.3995 2.3995 3.7797 3.7797 4.3308 4.3308 4.3378 4.3378 10.6658 10.6658 10.9482 10.9482 11.8983 11.8983 11.9232 11.9232 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3366 PWs) bands (ev): -29.0026 -29.0026 -17.3537 -17.3537 -13.5861 -13.5855 -13.3817 -13.3768 -13.3646 -13.3645 -11.7083 -11.6914 -10.5653 -10.5564 -10.5453 -10.5398 -4.1987 -4.1980 -1.3035 -1.2971 -0.6823 -0.6760 -0.6625 -0.6616 1.7706 1.7719 1.9826 1.9831 2.1052 2.1067 2.8912 2.8916 3.0646 3.0647 4.2240 4.2250 4.2936 4.2948 4.6490 4.6499 9.9308 9.9339 11.0979 11.0992 11.6421 11.6472 11.6800 11.6947 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3377 PWs) bands (ev): -29.0030 -29.0030 -17.3705 -17.3705 -13.5370 -13.5300 -13.3794 -13.3658 -13.3492 -13.3481 -11.7187 -11.6996 -10.5707 -10.5673 -10.5563 -10.5375 -4.3806 -4.3798 -1.1693 -1.1615 -0.8569 -0.8557 -0.7335 -0.7274 1.7861 1.7879 1.8698 1.8705 2.2818 2.2824 3.0225 3.0225 3.2311 3.2318 4.2314 4.2315 4.4213 4.4239 4.7253 4.7270 9.7183 9.7208 11.0371 11.0463 11.4194 11.4323 11.7431 11.7569 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3360 PWs) bands (ev): -29.0019 -29.0019 -17.3190 -17.3189 -13.7116 -13.7063 -13.3982 -13.3917 -13.3697 -13.3694 -11.7016 -11.6685 -10.5604 -10.5526 -10.5429 -10.5066 -3.7675 -3.7662 -1.5233 -1.5114 -0.5411 -0.5247 -0.4451 -0.4294 1.5898 1.5909 1.9041 1.9071 2.2617 2.2629 2.6026 2.6058 2.9216 2.9238 3.9046 3.9087 4.1655 4.1717 4.4527 4.4563 10.2174 10.2260 11.4319 11.4374 11.5808 11.5997 11.9480 11.9511 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3346 PWs) bands (ev): -29.0015 -29.0015 -17.3010 -17.3009 -13.7773 -13.7694 -13.4013 -13.4003 -13.3705 -13.3671 -11.6996 -11.6588 -10.5649 -10.5456 -10.5413 -10.4909 -3.4916 -3.4902 -1.6773 -1.6615 -0.4776 -0.4623 -0.3443 -0.3330 1.3892 1.3897 2.0952 2.1072 2.1933 2.2041 2.5652 2.5672 2.8764 2.8797 3.7362 3.7425 3.9606 3.9681 4.4056 4.4089 10.2817 10.2912 11.4607 11.4826 11.7290 11.7632 12.0419 12.0710 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3351 PWs) bands (ev): -29.0019 -29.0019 -17.3233 -17.3232 -13.7011 -13.6996 -13.3803 -13.3732 -13.3680 -13.3668 -11.7152 -11.6836 -10.5697 -10.5653 -10.5480 -10.5251 -3.7742 -3.7730 -1.3808 -1.3673 -0.5558 -0.5521 -0.5227 -0.5135 1.4669 1.4675 2.0732 2.0756 2.1934 2.1949 2.6722 2.6740 2.8400 2.8412 3.8924 3.8933 4.0023 4.0035 4.6676 4.6689 10.1468 10.1544 11.4193 11.4448 11.8650 11.8691 11.9122 11.9167 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3366 PWs) bands (ev): -29.0020 -29.0020 -17.3321 -17.3320 -13.6731 -13.6719 -13.3823 -13.3713 -13.3595 -13.3582 -11.7205 -11.6871 -10.5731 -10.5710 -10.5528 -10.5225 -3.8863 -3.8850 -1.3127 -1.2988 -0.6561 -0.6546 -0.5434 -0.5318 1.5673 1.5690 1.9747 1.9774 2.2267 2.2295 2.6816 2.6830 3.0104 3.0121 3.8829 3.8833 4.0759 4.0780 4.6818 4.6834 10.1284 10.1366 11.3348 11.3526 11.7292 11.7311 11.9652 11.9832 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3360 PWs) bands (ev): -29.0019 -29.0019 -17.3190 -17.3189 -13.7116 -13.7063 -13.3982 -13.3917 -13.3697 -13.3694 -11.7016 -11.6685 -10.5604 -10.5526 -10.5429 -10.5066 -3.7675 -3.7662 -1.5234 -1.5114 -0.5411 -0.5247 -0.4451 -0.4294 1.5898 1.5908 1.9041 1.9071 2.2617 2.2629 2.6026 2.6058 2.9216 2.9238 3.9046 3.9087 4.1655 4.1717 4.4527 4.4563 10.2174 10.2260 11.4319 11.4374 11.5808 11.5997 11.9480 11.9511 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3349 PWs) bands (ev): -29.0015 -29.0015 -17.2966 -17.2966 -13.7801 -13.7745 -13.4069 -13.4064 -13.3889 -13.3889 -11.6768 -11.6501 -10.5421 -10.5394 -10.5188 -10.4967 -3.5021 -3.5012 -1.7731 -1.7640 -0.3415 -0.3354 -0.3203 -0.3170 1.5206 1.5210 1.8810 1.8831 2.2297 2.2334 2.5859 2.5891 2.6122 2.6130 3.8780 3.8797 4.0999 4.1008 4.4091 4.4108 10.3925 10.4005 11.2489 11.2522 11.7555 11.7818 11.9098 11.9164 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3350 PWs) bands (ev): -29.0013 -29.0013 -17.2874 -17.2874 -13.8173 -13.8075 -13.4166 -13.4131 -13.3792 -13.3787 -11.6788 -11.6448 -10.5496 -10.5367 -10.5238 -10.4782 -3.3221 -3.3213 -1.8907 -1.8775 -0.3785 -0.3666 -0.2248 -0.2211 1.4138 1.4151 1.9921 1.9943 2.2815 2.2871 2.3200 2.3243 2.8259 2.8286 3.7931 3.7969 4.1333 4.1387 4.1646 4.1717 10.4789 10.4841 11.1390 11.1638 11.8490 11.8786 11.9985 12.0135 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3346 PWs) bands (ev): -29.0015 -29.0015 -17.3010 -17.3009 -13.7773 -13.7694 -13.4013 -13.4003 -13.3705 -13.3671 -11.6996 -11.6588 -10.5649 -10.5456 -10.5413 -10.4909 -3.4916 -3.4902 -1.6773 -1.6616 -0.4776 -0.4623 -0.3443 -0.3330 1.3892 1.3897 2.0952 2.1072 2.1933 2.2041 2.5652 2.5672 2.8764 2.8797 3.7362 3.7425 3.9606 3.9681 4.4056 4.4090 10.2817 10.2912 11.4607 11.4826 11.7290 11.7632 12.0419 12.0710 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3352 PWs) bands (ev): -29.0015 -29.0015 -17.3010 -17.3009 -13.7763 -13.7713 -13.3936 -13.3893 -13.3779 -13.3778 -11.7007 -11.6575 -10.5610 -10.5592 -10.5298 -10.4929 -3.4919 -3.4906 -1.6744 -1.6589 -0.4431 -0.4407 -0.3814 -0.3688 1.3883 1.3889 2.0594 2.0631 2.2648 2.2663 2.5693 2.5732 2.8916 2.8946 3.7027 3.7035 3.8784 3.8808 4.4894 4.4919 10.2746 10.2856 11.4836 11.4932 11.6726 11.7148 12.0811 12.0844 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3346 PWs) bands (ev): -29.0015 -29.0015 -17.3010 -17.3009 -13.7773 -13.7694 -13.4013 -13.4003 -13.3705 -13.3671 -11.6996 -11.6588 -10.5649 -10.5456 -10.5413 -10.4909 -3.4916 -3.4902 -1.6773 -1.6616 -0.4776 -0.4623 -0.3443 -0.3330 1.3892 1.3897 2.0951 2.1072 2.1933 2.2041 2.5652 2.5672 2.8764 2.8797 3.7362 3.7424 3.9606 3.9681 4.4056 4.4090 10.2817 10.2912 11.4607 11.4826 11.7290 11.7632 12.0419 12.0710 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9690 ev ! total energy = -221.03692604 Ry Harris-Foulkes estimate = -221.03692605 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.12661740 Ry hartree contribution = 64.38424391 Ry xc contribution = -53.58325301 Ry ewald contribution = -143.71129954 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SrSO4.save init_run : 3.89s CPU 2.10s WALL ( 1 calls) electrons : 173.57s CPU 91.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 1.56s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 149.26s CPU 78.13s WALL ( 15 calls) sum_band : 20.94s CPU 11.10s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.15s CPU 0.08s WALL ( 16 calls) newd : 3.10s CPU 1.75s WALL ( 16 calls) mix_rho : 0.14s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.14s WALL ( 992 calls) cegterg : 146.30s CPU 76.59s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.93s CPU 2.01s WALL ( 480 calls) addusdens : 1.60s CPU 0.98s WALL ( 15 calls) Called by *egterg: h_psi : 88.34s CPU 46.64s WALL ( 2647 calls) s_psi : 3.92s CPU 1.90s WALL ( 2647 calls) g_psi : 0.09s CPU 0.05s WALL ( 2135 calls) cdiaghg : 46.59s CPU 24.30s WALL ( 2615 calls) cegterg:over : 3.63s CPU 1.82s WALL ( 2135 calls) cegterg:upda : 2.83s CPU 1.47s WALL ( 2135 calls) cegterg:last : 0.80s CPU 0.41s WALL ( 482 calls) cdiaghg:chol : 2.47s CPU 1.32s WALL ( 2615 calls) cdiaghg:inve : 1.36s CPU 0.80s WALL ( 2615 calls) cdiaghg:para : 2.40s CPU 1.30s WALL ( 5230 calls) Called by h_psi: h_psi:vloc : 79.33s CPU 41.92s WALL ( 2647 calls) h_psi:vnl : 8.91s CPU 4.66s WALL ( 2647 calls) add_vuspsi : 5.05s CPU 2.62s WALL ( 2647 calls) General routines calbec : 4.97s CPU 2.63s WALL ( 3127 calls) fft : 0.70s CPU 0.35s WALL ( 480 calls) ffts : 0.10s CPU 0.04s WALL ( 124 calls) fftw : 87.32s CPU 46.03s WALL ( 315840 calls) interpolate : 0.18s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 38.69s CPU 20.53s WALL ( 316444 calls) PWSCF : 3m 1.14s CPU 1m37.63s WALL This run was terminated on: 4:40:18 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=