Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:39 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 55 32 9 1631 710 114 Max 57 33 10 1635 732 116 Sum 1993 1159 349 58767 25893 4111 bravais-lattice index = 14 lattice parameter (alat) = 9.4472 a.u. unit-cell volume = 596.2038 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 9.447203 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 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: 58767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 190, 38) NL pseudopotentials 0.13 Mb ( 95, 90) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1632) G-vector shells 0.00 Mb ( 447) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 190, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 90, 2, 38) 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 29.99996, renormalised to 30.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.9 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 = 4.3 total cpu time spent up to now is 8.3 secs total energy = -149.82284578 Ry Harris-Foulkes estimate = -150.30739606 Ry estimated scf accuracy < 0.67184785 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 4.1 total cpu time spent up to now is 13.3 secs total energy = -149.97430911 Ry Harris-Foulkes estimate = -150.33601900 Ry estimated scf accuracy < 0.73996805 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.7 total cpu time spent up to now is 16.6 secs total energy = -150.05862231 Ry Harris-Foulkes estimate = -150.07697430 Ry estimated scf accuracy < 0.03208424 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.3 total cpu time spent up to now is 22.4 secs total energy = -150.12353719 Ry Harris-Foulkes estimate = -150.15453863 Ry estimated scf accuracy < 0.08350525 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.1 total cpu time spent up to now is 26.0 secs total energy = -150.12777166 Ry Harris-Foulkes estimate = -150.13062089 Ry estimated scf accuracy < 0.02678398 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-05, avg # of iterations = 1.5 total cpu time spent up to now is 28.9 secs total energy = -150.12484201 Ry Harris-Foulkes estimate = -150.12958403 Ry estimated scf accuracy < 0.00981883 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 4.3 total cpu time spent up to now is 35.0 secs total energy = -150.13057939 Ry Harris-Foulkes estimate = -150.13067079 Ry estimated scf accuracy < 0.00158227 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.27E-06, avg # of iterations = 3.5 total cpu time spent up to now is 38.5 secs total energy = -150.13001040 Ry Harris-Foulkes estimate = -150.13059152 Ry estimated scf accuracy < 0.00133127 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 2.5 total cpu time spent up to now is 41.8 secs total energy = -150.13013584 Ry Harris-Foulkes estimate = -150.13015565 Ry estimated scf accuracy < 0.00011487 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-07, avg # of iterations = 5.4 total cpu time spent up to now is 47.1 secs total energy = -150.13023705 Ry Harris-Foulkes estimate = -150.13023347 Ry estimated scf accuracy < 0.00000182 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 4.2 total cpu time spent up to now is 52.2 secs total energy = -150.13025275 Ry Harris-Foulkes estimate = -150.13024718 Ry estimated scf accuracy < 0.00004851 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 3.1 total cpu time spent up to now is 56.0 secs total energy = -150.13023240 Ry Harris-Foulkes estimate = -150.13025327 Ry estimated scf accuracy < 0.00006946 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 4.1 total cpu time spent up to now is 61.6 secs total energy = -150.13023389 Ry Harris-Foulkes estimate = -150.13023674 Ry estimated scf accuracy < 0.00001256 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 3.1 total cpu time spent up to now is 65.1 secs total energy = -150.13023330 Ry Harris-Foulkes estimate = -150.13023421 Ry estimated scf accuracy < 0.00000531 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 68.8 secs total energy = -150.13023315 Ry Harris-Foulkes estimate = -150.13023359 Ry estimated scf accuracy < 0.00000207 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 2.3 total cpu time spent up to now is 71.9 secs total energy = -150.13023317 Ry Harris-Foulkes estimate = -150.13023326 Ry estimated scf accuracy < 0.00000079 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 1.2 total cpu time spent up to now is 74.7 secs total energy = -150.13023310 Ry Harris-Foulkes estimate = -150.13023320 Ry estimated scf accuracy < 0.00000054 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.7 total cpu time spent up to now is 77.6 secs total energy = -150.13023301 Ry Harris-Foulkes estimate = -150.13023313 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 3.3 total cpu time spent up to now is 82.3 secs total energy = -150.13023316 Ry Harris-Foulkes estimate = -150.13023317 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 1.7 total cpu time spent up to now is 85.2 secs total energy = -150.13023315 Ry Harris-Foulkes estimate = -150.13023316 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 88.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -24.5998 -24.5998 -20.1623 -20.1623 -20.1437 -20.1437 -20.1437 -20.1437 -9.9900 -9.9900 -6.8943 -6.8943 -6.8731 -6.8731 -6.8731 -6.8731 -4.1982 -4.1982 -4.1982 -4.1982 -2.9014 -2.9014 -2.8670 -2.8670 -2.8670 -2.8670 -1.2295 -1.2295 -1.2092 -1.2092 -1.2092 -1.2092 5.5763 5.5763 8.1237 8.1237 8.2226 8.2236 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 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 0.2041 ( 3260 PWs) bands (ev): -24.5848 -24.5848 -20.1986 -20.1986 -20.1566 -20.1566 -20.1461 -20.1461 -9.8051 -9.8051 -6.8933 -6.8933 -6.8149 -6.8149 -6.8026 -6.8025 -4.1734 -4.1734 -4.1729 -4.1722 -3.2225 -3.2225 -2.9370 -2.9370 -2.9156 -2.9150 -1.3735 -1.3735 -1.3597 -1.3592 -1.2140 -1.2140 5.9228 5.9228 8.1529 8.1529 8.4075 8.4075 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 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 0.4082 ( 3257 PWs) bands (ev): -24.5542 -24.5542 -20.2902 -20.2902 -20.1627 -20.1627 -20.1509 -20.1509 -9.3937 -9.3937 -6.9105 -6.9105 -6.6661 -6.6661 -6.6539 -6.6538 -4.0906 -4.0906 -4.0882 -4.0872 -3.9226 -3.9226 -3.0866 -3.0866 -3.0658 -3.0649 -1.6521 -1.6521 -1.6385 -1.6382 -1.2116 -1.2116 6.7966 6.7966 8.0784 8.0784 8.7536 8.7547 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3214 PWs) bands (ev): -24.5385 -24.5385 -20.3361 -20.3361 -20.1652 -20.1652 -20.1532 -20.1532 -9.1591 -9.1591 -6.9140 -6.9140 -6.5870 -6.5870 -6.5754 -6.5754 -4.2938 -4.2938 -4.0167 -4.0167 -4.0125 -4.0125 -3.2085 -3.2085 -3.1880 -3.1880 -1.7769 -1.7769 -1.7629 -1.7629 -1.2101 -1.2101 7.5866 7.5866 8.0503 8.0503 8.5657 8.5657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3260 PWs) bands (ev): -24.5848 -24.5848 -20.1986 -20.1986 -20.1566 -20.1566 -20.1461 -20.1461 -9.8051 -9.8051 -6.8933 -6.8933 -6.8149 -6.8149 -6.8026 -6.8025 -4.1734 -4.1734 -4.1729 -4.1722 -3.2225 -3.2225 -2.9370 -2.9370 -2.9156 -2.9150 -1.3735 -1.3735 -1.3597 -1.3592 -1.2140 -1.2140 5.9228 5.9228 8.1529 8.1529 8.4075 8.4075 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 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 0.1361 ( 3251 PWs) bands (ev): -24.5798 -24.5798 -20.2100 -20.2100 -20.1596 -20.1596 -20.1488 -20.1488 -9.7377 -9.7377 -6.9721 -6.9721 -6.7563 -6.7563 -6.7423 -6.7423 -4.2380 -4.2380 -4.0957 -4.0957 -3.2038 -3.2038 -3.0215 -3.0215 -3.0004 -3.0004 -1.3742 -1.3742 -1.3385 -1.3385 -1.3273 -1.3273 6.0384 6.0384 8.2465 8.2465 8.4553 8.4556 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 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 0.3402 ( 3253 PWs) bands (ev): -24.5542 -24.5542 -20.2876 -20.2811 -20.1690 -20.1623 -20.1538 -20.1538 -9.3784 -9.3776 -7.0642 -7.0575 -6.6096 -6.6029 -6.5921 -6.5914 -4.2343 -4.2339 -3.9897 -3.9894 -3.7496 -3.7484 -3.1790 -3.1784 -3.0821 -3.0813 -1.6368 -1.6357 -1.5488 -1.5488 -1.3396 -1.3388 6.7386 6.7390 8.2752 8.2784 8.6065 8.6079 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 0.9999 0.9998 0.9128 0.9123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3231 PWs) bands (ev): -24.5333 -24.5333 -20.3490 -20.3403 -20.1746 -20.1644 -20.1581 -20.1569 -9.0359 -9.0345 -7.1303 -7.1174 -6.5094 -6.5053 -6.4828 -6.4725 -4.3113 -4.3109 -4.0019 -4.0012 -3.9817 -3.9803 -3.2475 -3.2450 -3.2238 -3.2236 -1.8142 -1.8126 -1.7860 -1.7855 -1.3325 -1.3314 7.6894 7.6895 8.2161 8.2165 8.7767 8.7788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3223 PWs) bands (ev): -24.5386 -24.5386 -20.3347 -20.3252 -20.1748 -20.1627 -20.1571 -20.1550 -9.1303 -9.1289 -7.0794 -7.0659 -6.5732 -6.5714 -6.5082 -6.4950 -4.2389 -4.2388 -4.1230 -4.1213 -3.8358 -3.8335 -3.3379 -3.3355 -3.0670 -3.0657 -1.8365 -1.8352 -1.6964 -1.6946 -1.3243 -1.3228 7.3918 7.3926 8.2448 8.2474 8.6684 8.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3254 PWs) bands (ev): -24.5645 -24.5645 -20.2604 -20.2519 -20.1681 -20.1579 -20.1513 -20.1499 -9.5328 -9.5321 -6.9689 -6.9597 -6.7264 -6.7252 -6.6549 -6.6463 -4.1949 -4.1939 -4.0782 -4.0781 -3.5943 -3.5914 -3.1372 -3.1341 -2.9366 -2.9360 -1.6065 -1.6057 -1.4547 -1.4524 -1.2929 -1.2910 6.4485 6.4490 8.2912 8.3117 8.3911 8.4092 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 0.9986 0.9985 0.0103 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3257 PWs) bands (ev): -24.5542 -24.5542 -20.2902 -20.2902 -20.1627 -20.1627 -20.1509 -20.1509 -9.3937 -9.3937 -6.9105 -6.9105 -6.6661 -6.6661 -6.6539 -6.6538 -4.0906 -4.0906 -4.0882 -4.0872 -3.9226 -3.9226 -3.0866 -3.0866 -3.0658 -3.0649 -1.6521 -1.6521 -1.6385 -1.6382 -1.2116 -1.2116 6.7966 6.7966 8.0784 8.0784 8.7529 8.7529 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3253 PWs) bands (ev): -24.5542 -24.5542 -20.2876 -20.2811 -20.1690 -20.1623 -20.1538 -20.1538 -9.3784 -9.3776 -7.0642 -7.0575 -6.6096 -6.6029 -6.5921 -6.5914 -4.2343 -4.2339 -3.9897 -3.9894 -3.7496 -3.7484 -3.1790 -3.1784 -3.0821 -3.0813 -1.6368 -1.6357 -1.5488 -1.5488 -1.3396 -1.3388 6.7386 6.7390 8.2752 8.2784 8.6065 8.6079 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 0.9999 0.9998 0.9128 0.9123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3246 PWs) bands (ev): -24.5387 -24.5387 -20.3248 -20.3248 -20.1709 -20.1709 -20.1590 -20.1590 -9.1032 -9.1032 -7.2701 -7.2701 -6.4509 -6.4509 -6.4353 -6.4353 -4.3089 -4.3089 -3.8501 -3.8501 -3.8386 -3.8386 -3.3706 -3.3706 -3.3507 -3.3507 -1.7218 -1.7218 -1.5238 -1.5238 -1.5117 -1.5117 7.1869 7.1869 8.3583 8.3583 8.9438 8.9461 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 0.6247 0.6247 0.4057 0.4057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3245 PWs) bands (ev): -24.5229 -24.5229 -20.3719 -20.3641 -20.1794 -20.1702 -20.1633 -20.1623 -8.7628 -8.7618 -7.4474 -7.4387 -6.3519 -6.3450 -6.3327 -6.3295 -4.3255 -4.3251 -4.0618 -4.0610 -3.8671 -3.8641 -3.4560 -3.4545 -3.3883 -3.3860 -1.8629 -1.8610 -1.7036 -1.7032 -1.5271 -1.5256 7.9132 7.9137 8.4769 8.4800 8.9337 8.9546 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 0.6797 0.6557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3236 PWs) bands (ev): -24.5228 -24.5228 -20.3744 -20.3626 -20.1829 -20.1668 -20.1641 -20.1605 -8.7731 -8.7715 -7.3730 -7.3585 -6.4144 -6.4107 -6.3808 -6.3678 -4.3902 -4.3894 -4.0505 -4.0478 -3.7761 -3.7739 -3.5541 -3.5515 -3.1816 -3.1793 -1.9174 -1.9157 -1.8180 -1.8156 -1.4741 -1.4717 8.1654 8.1704 8.4461 8.4563 8.7880 8.7909 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 0.0412 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3223 PWs) bands (ev): -24.5386 -24.5386 -20.3347 -20.3252 -20.1748 -20.1627 -20.1571 -20.1550 -9.1303 -9.1289 -7.0794 -7.0659 -6.5732 -6.5714 -6.5082 -6.4950 -4.2389 -4.2388 -4.1230 -4.1213 -3.8358 -3.8335 -3.3379 -3.3355 -3.0670 -3.0657 -1.8365 -1.8352 -1.6964 -1.6946 -1.3243 -1.3228 7.3918 7.3926 8.2448 8.2474 8.6684 8.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3214 PWs) bands (ev): -24.5385 -24.5385 -20.3361 -20.3361 -20.1652 -20.1652 -20.1532 -20.1532 -9.1591 -9.1591 -6.9140 -6.9140 -6.5870 -6.5870 -6.5754 -6.5754 -4.2938 -4.2938 -4.0167 -4.0167 -4.0125 -4.0125 -3.2085 -3.2085 -3.1880 -3.1880 -1.7769 -1.7769 -1.7629 -1.7629 -1.2101 -1.2101 7.5866 7.5866 8.0503 8.0503 8.5657 8.5657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3231 PWs) bands (ev): -24.5333 -24.5333 -20.3490 -20.3403 -20.1746 -20.1644 -20.1581 -20.1570 -9.0359 -9.0345 -7.1303 -7.1174 -6.5094 -6.5053 -6.4828 -6.4725 -4.3113 -4.3109 -4.0019 -4.0012 -3.9817 -3.9803 -3.2475 -3.2450 -3.2238 -3.2236 -1.8142 -1.8126 -1.7860 -1.7855 -1.3325 -1.3314 7.6894 7.6895 8.2161 8.2165 8.7767 8.7789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3245 PWs) bands (ev): -24.5229 -24.5229 -20.3719 -20.3641 -20.1794 -20.1702 -20.1633 -20.1623 -8.7628 -8.7618 -7.4474 -7.4387 -6.3519 -6.3450 -6.3327 -6.3295 -4.3255 -4.3251 -4.0618 -4.0610 -3.8671 -3.8641 -3.4560 -3.4545 -3.3883 -3.3860 -1.8629 -1.8610 -1.7036 -1.7032 -1.5271 -1.5257 7.9132 7.9137 8.4769 8.4800 8.9337 8.9546 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 0.6797 0.6557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3250 PWs) bands (ev): -24.5176 -24.5176 -20.3822 -20.3822 -20.1761 -20.1761 -20.1641 -20.1641 -8.6057 -8.6057 -7.5939 -7.5939 -6.2635 -6.2635 -6.2466 -6.2466 -4.2979 -4.2979 -4.1944 -4.1944 -3.6938 -3.6938 -3.5963 -3.5963 -3.5775 -3.5775 -1.9291 -1.9291 -1.5921 -1.5921 -1.5810 -1.5810 8.0869 8.0869 8.4583 8.4583 9.1719 9.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3253 PWs) bands (ev): -24.5542 -24.5542 -20.2876 -20.2811 -20.1690 -20.1623 -20.1538 -20.1538 -9.3784 -9.3776 -7.0642 -7.0575 -6.6096 -6.6029 -6.5921 -6.5914 -4.2343 -4.2339 -3.9897 -3.9894 -3.7496 -3.7484 -3.1790 -3.1784 -3.0821 -3.0813 -1.6368 -1.6357 -1.5488 -1.5488 -1.3396 -1.3388 6.7386 6.7390 8.2752 8.2784 8.6065 8.6079 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 0.9999 0.9998 0.9128 0.9123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3254 PWs) bands (ev): -24.5645 -24.5645 -20.2604 -20.2519 -20.1681 -20.1579 -20.1513 -20.1499 -9.5328 -9.5321 -6.9689 -6.9597 -6.7264 -6.7252 -6.6549 -6.6463 -4.1949 -4.1939 -4.0782 -4.0781 -3.5943 -3.5914 -3.1372 -3.1341 -2.9366 -2.9360 -1.6065 -1.6057 -1.4547 -1.4524 -1.2929 -1.2910 6.4485 6.4490 8.2912 8.3117 8.3911 8.4092 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 0.9986 0.9985 0.0103 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3240 PWs) bands (ev): -24.5334 -24.5334 -20.3455 -20.3354 -20.1780 -20.1652 -20.1615 -20.1579 -9.0105 -9.0090 -7.2445 -7.2331 -6.4924 -6.4774 -6.4329 -6.4182 -4.2799 -4.2794 -4.0895 -4.0882 -3.7628 -3.7597 -3.4688 -3.4653 -3.1459 -3.1446 -1.8350 -1.8316 -1.6406 -1.6345 -1.4826 -1.4786 7.4988 7.4996 8.4713 8.4785 8.6215 8.6385 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 0.9999 0.9998 0.0742 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3246 PWs) bands (ev): -24.5228 -24.5228 -20.3744 -20.3627 -20.1819 -20.1665 -20.1651 -20.1608 -8.7725 -8.7709 -7.3763 -7.3614 -6.4452 -6.4304 -6.3483 -6.3387 -4.3908 -4.3902 -4.0033 -4.0010 -3.8612 -3.8592 -3.5301 -3.5274 -3.1784 -3.1762 -1.8985 -1.8913 -1.7930 -1.7849 -1.5157 -1.5127 8.1614 8.1658 8.4557 8.4634 8.9019 8.9403 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 0.4775 0.4240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3231 PWs) bands (ev): -24.5333 -24.5333 -20.3490 -20.3403 -20.1746 -20.1644 -20.1581 -20.1570 -9.0359 -9.0345 -7.1303 -7.1174 -6.5094 -6.5053 -6.4828 -6.4725 -4.3113 -4.3109 -4.0019 -4.0012 -3.9817 -3.9803 -3.2475 -3.2450 -3.2238 -3.2236 -1.8142 -1.8126 -1.7860 -1.7855 -1.3325 -1.3314 7.6894 7.6895 8.2161 8.2165 8.7767 8.7788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3223 PWs) bands (ev): -24.5386 -24.5386 -20.3347 -20.3252 -20.1748 -20.1627 -20.1571 -20.1550 -9.1303 -9.1289 -7.0794 -7.0659 -6.5732 -6.5714 -6.5082 -6.4950 -4.2389 -4.2388 -4.1230 -4.1213 -3.8358 -3.8335 -3.3379 -3.3355 -3.0670 -3.0657 -1.8365 -1.8352 -1.6964 -1.6946 -1.3243 -1.3228 7.3918 7.3926 8.2448 8.2474 8.6685 8.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3240 PWs) bands (ev): -24.5334 -24.5334 -20.3455 -20.3354 -20.1780 -20.1652 -20.1615 -20.1579 -9.0105 -9.0090 -7.2445 -7.2331 -6.4924 -6.4774 -6.4329 -6.4182 -4.2799 -4.2794 -4.0895 -4.0882 -3.7628 -3.7597 -3.4688 -3.4653 -3.1459 -3.1446 -1.8350 -1.8316 -1.6407 -1.6345 -1.4826 -1.4786 7.4988 7.4996 8.4713 8.4785 8.6215 8.6385 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 0.9999 0.9998 0.0742 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3245 PWs) bands (ev): -24.5229 -24.5229 -20.3719 -20.3641 -20.1794 -20.1702 -20.1633 -20.1623 -8.7628 -8.7618 -7.4474 -7.4387 -6.3519 -6.3450 -6.3327 -6.3295 -4.3255 -4.3251 -4.0618 -4.0610 -3.8671 -3.8641 -3.4560 -3.4545 -3.3883 -3.3860 -1.8629 -1.8610 -1.7036 -1.7032 -1.5271 -1.5257 7.9132 7.9137 8.4769 8.4800 8.9337 8.9546 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 0.6797 0.6557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3244 PWs) bands (ev): -24.5175 -24.5175 -20.3865 -20.3762 -20.1823 -20.1709 -20.1648 -20.1645 -8.6000 -8.5992 -7.5579 -7.5450 -6.3746 -6.3616 -6.2596 -6.2566 -4.3858 -4.3854 -3.9847 -3.9828 -3.8593 -3.8561 -3.6883 -3.6865 -3.2491 -3.2465 -1.8883 -1.8835 -1.6911 -1.6845 -1.6779 -1.6742 8.2250 8.2294 8.7015 8.7048 8.8717 8.9019 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 k = 0.1667-0.6736-0.0680 ( 3246 PWs) bands (ev): -24.5228 -24.5228 -20.3744 -20.3627 -20.1819 -20.1665 -20.1651 -20.1608 -8.7725 -8.7709 -7.3763 -7.3614 -6.4452 -6.4304 -6.3483 -6.3387 -4.3908 -4.3902 -4.0033 -4.0010 -3.8612 -3.8592 -3.5301 -3.5274 -3.1784 -3.1762 -1.8985 -1.8913 -1.7930 -1.7849 -1.5157 -1.5127 8.1614 8.1658 8.4557 8.4634 8.9018 8.9403 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 0.4775 0.4240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3236 PWs) bands (ev): -24.5228 -24.5228 -20.3744 -20.3626 -20.1829 -20.1668 -20.1641 -20.1605 -8.7731 -8.7715 -7.3730 -7.3585 -6.4144 -6.4107 -6.3808 -6.3678 -4.3902 -4.3894 -4.0505 -4.0478 -3.7761 -3.7739 -3.5541 -3.5515 -3.1816 -3.1793 -1.9174 -1.9157 -1.8180 -1.8156 -1.4741 -1.4717 8.1654 8.1704 8.4461 8.4563 8.7880 8.7909 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 0.0412 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3246 PWs) bands (ev): -24.5228 -24.5228 -20.3744 -20.3627 -20.1819 -20.1665 -20.1651 -20.1608 -8.7725 -8.7709 -7.3763 -7.3614 -6.4452 -6.4304 -6.3483 -6.3387 -4.3908 -4.3902 -4.0033 -4.0010 -3.8612 -3.8592 -3.5301 -3.5274 -3.1784 -3.1762 -1.8985 -1.8913 -1.7930 -1.7849 -1.5157 -1.5127 8.1614 8.1658 8.4557 8.4634 8.9008 8.9048 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 0.4775 0.4240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.5169 ev ! total energy = -150.13023316 Ry Harris-Foulkes estimate = -150.13023316 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.34158996 Ry hartree contribution = 70.54334701 Ry xc contribution = -34.82628853 Ry ewald contribution = -67.50518609 Ry smearing contrib. (-TS) = -0.00051558 Ry convergence has been achieved in 21 iterations Writing output data file SO4.save init_run : 2.84s CPU 1.51s WALL ( 1 calls) electrons : 164.40s CPU 86.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 1.07s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 140.36s CPU 73.19s WALL ( 21 calls) sum_band : 21.31s CPU 11.34s WALL ( 21 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.20s CPU 0.11s WALL ( 22 calls) newd : 2.26s CPU 1.29s WALL ( 22 calls) mix_rho : 0.18s CPU 0.09s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.14s WALL ( 1376 calls) cegterg : 137.92s CPU 71.93s WALL ( 672 calls) Called by sum_band: sum_band:bec : 2.94s CPU 1.54s WALL ( 672 calls) addusdens : 1.03s CPU 0.71s WALL ( 21 calls) Called by *egterg: h_psi : 93.83s CPU 49.40s WALL ( 2825 calls) s_psi : 2.61s CPU 1.30s WALL ( 2825 calls) g_psi : 0.12s CPU 0.06s WALL ( 2121 calls) cdiaghg : 34.22s CPU 17.49s WALL ( 2793 calls) cegterg:over : 3.04s CPU 1.58s WALL ( 2121 calls) cegterg:upda : 2.57s CPU 1.32s WALL ( 2121 calls) cegterg:last : 1.03s CPU 0.55s WALL ( 728 calls) cdiaghg:chol : 1.81s CPU 0.95s WALL ( 2793 calls) cdiaghg:inve : 0.73s CPU 0.39s WALL ( 2793 calls) cdiaghg:para : 1.93s CPU 0.96s WALL ( 5586 calls) Called by h_psi: h_psi:vloc : 87.24s CPU 45.91s WALL ( 2825 calls) h_psi:vnl : 6.50s CPU 3.43s WALL ( 2825 calls) add_vuspsi : 3.45s CPU 1.81s WALL ( 2825 calls) General routines calbec : 3.89s CPU 2.08s WALL ( 3497 calls) fft : 0.56s CPU 0.28s WALL ( 666 calls) ffts : 0.10s CPU 0.05s WALL ( 172 calls) fftw : 97.26s CPU 50.89s WALL ( 338108 calls) interpolate : 0.26s CPU 0.12s WALL ( 172 calls) Parallel routines fft_scatter : 40.10s CPU 21.00s WALL ( 338946 calls) PWSCF : 2m49.57s CPU 1m30.74s WALL This run was terminated on: 4:40:10 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=