Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:18:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 19 5 2685 1158 175 Max 35 20 6 2694 1183 186 Sum 2453 1395 397 193717 84319 12931 bravais-lattice index = 14 lattice parameter (alat) = 13.7459 a.u. unit-cell volume = 1940.1183 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 13.745867 celldm(2)= 0.498900 celldm(3)= 1.500835 celldm(4)= 0.068949 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 0.498900 0.000000 ) a(3) = ( 0.000000 0.103481 1.497263 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.004409 -0.138531 ) b(3) = ( 0.000000 0.000000 0.667885 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 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 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.2226284), wk = 0.0370370 k( 3) = ( 0.0000000 0.3340682 -0.0230885), wk = 0.0370370 k( 4) = ( 0.0000000 0.3340682 0.1995399), wk = 0.0370370 k( 5) = ( 0.0000000 0.3340682 -0.2457169), wk = 0.0370370 k( 6) = ( 0.0000000 0.6681363 -0.0461770), wk = 0.0370370 k( 7) = ( 0.0000000 0.6681363 0.1764514), wk = 0.0370370 k( 8) = ( 0.0000000 0.6681363 -0.2688054), wk = 0.0370370 k( 9) = ( 0.0000000 -1.0022045 0.0692655), wk = 0.0185185 k( 10) = ( 0.0000000 -1.0022045 0.2918939), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.2226284), wk = 0.0740741 k( 13) = ( 0.3333333 0.3340682 -0.0230885), wk = 0.0740741 k( 14) = ( 0.3333333 0.3340682 0.1995399), wk = 0.0740741 k( 15) = ( 0.3333333 0.3340682 -0.2457169), wk = 0.0740741 k( 16) = ( 0.3333333 0.6681363 -0.0461770), wk = 0.0740741 k( 17) = ( 0.3333333 0.6681363 0.1764514), wk = 0.0740741 k( 18) = ( 0.3333333 0.6681363 -0.2688054), wk = 0.0740741 k( 19) = ( 0.3333333 -1.0022045 0.0692655), wk = 0.0370370 k( 20) = ( 0.3333333 -1.0022045 0.2918939), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 193717 G-vectors FFT dimensions: ( 80, 40, 120) Smooth grid: 84319 G-vectors FFT dimensions: ( 60, 30, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 306, 58) NL pseudopotentials 0.29 Mb ( 153, 124) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.02 Mb ( 2599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 306, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99987, renormalised to 48.00000 negative rho (up, down): 5.128E-05 0.000E+00 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 negative rho (up, down): 1.259E-04 0.000E+00 total cpu time spent up to now is 16.3 secs total energy = -194.36326291 Ry Harris-Foulkes estimate = -197.27662832 Ry estimated scf accuracy < 4.15570130 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-03, avg # of iterations = 3.1 negative rho (up, down): 1.134E-05 0.000E+00 total cpu time spent up to now is 25.5 secs total energy = -193.16180553 Ry Harris-Foulkes estimate = -196.83008522 Ry estimated scf accuracy < 8.76008570 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-03, avg # of iterations = 4.0 negative rho (up, down): 1.500E-05 0.000E+00 total cpu time spent up to now is 33.7 secs total energy = -194.90904583 Ry Harris-Foulkes estimate = -196.49728035 Ry estimated scf accuracy < 4.77722676 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-03, avg # of iterations = 3.6 negative rho (up, down): 1.500E-05 0.000E+00 total cpu time spent up to now is 40.8 secs total energy = -195.76941424 Ry Harris-Foulkes estimate = -195.92400618 Ry estimated scf accuracy < 0.55645812 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 5.8 negative rho (up, down): 1.951E-05 0.000E+00 total cpu time spent up to now is 49.8 secs total energy = -195.81496739 Ry Harris-Foulkes estimate = -195.86142739 Ry estimated scf accuracy < 0.19333129 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.7 negative rho (up, down): 2.823E-05 0.000E+00 total cpu time spent up to now is 56.0 secs total energy = -195.79102130 Ry Harris-Foulkes estimate = -195.82523966 Ry estimated scf accuracy < 0.12852308 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 1.9 negative rho (up, down): 4.833E-05 0.000E+00 total cpu time spent up to now is 62.4 secs total energy = -195.77140440 Ry Harris-Foulkes estimate = -195.79648089 Ry estimated scf accuracy < 0.06462499 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 5.2 negative rho (up, down): 3.959E-05 0.000E+00 total cpu time spent up to now is 70.9 secs total energy = -195.77697895 Ry Harris-Foulkes estimate = -195.77890374 Ry estimated scf accuracy < 0.01747278 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 3.5 negative rho (up, down): 2.087E-05 0.000E+00 total cpu time spent up to now is 77.8 secs total energy = -195.77726571 Ry Harris-Foulkes estimate = -195.77805417 Ry estimated scf accuracy < 0.01035202 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.4 negative rho (up, down): 1.576E-05 0.000E+00 total cpu time spent up to now is 83.8 secs total energy = -195.77620192 Ry Harris-Foulkes estimate = -195.77873297 Ry estimated scf accuracy < 0.01994386 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.5 negative rho (up, down): 1.148E-05 0.000E+00 total cpu time spent up to now is 90.2 secs total energy = -195.77220116 Ry Harris-Foulkes estimate = -195.77657211 Ry estimated scf accuracy < 0.01532077 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 7.0 negative rho (up, down): 9.736E-06 0.000E+00 total cpu time spent up to now is 100.1 secs total energy = -195.77136840 Ry Harris-Foulkes estimate = -195.77557601 Ry estimated scf accuracy < 0.03046879 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 2.3 negative rho (up, down): 1.022E-05 0.000E+00 total cpu time spent up to now is 106.5 secs total energy = -195.77268075 Ry Harris-Foulkes estimate = -195.77547564 Ry estimated scf accuracy < 0.00976777 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 1.3 negative rho (up, down): 1.016E-05 0.000E+00 total cpu time spent up to now is 112.5 secs total energy = -195.77420103 Ry Harris-Foulkes estimate = -195.77661386 Ry estimated scf accuracy < 0.04470748 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 1.1 negative rho (up, down): 9.864E-06 0.000E+00 total cpu time spent up to now is 118.0 secs total energy = -195.77457958 Ry Harris-Foulkes estimate = -195.77484561 Ry estimated scf accuracy < 0.00266138 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 2.1 negative rho (up, down): 9.738E-06 0.000E+00 total cpu time spent up to now is 124.4 secs total energy = -195.77485152 Ry Harris-Foulkes estimate = -195.77479452 Ry estimated scf accuracy < 0.00027464 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 4.2 negative rho (up, down): 9.973E-06 0.000E+00 total cpu time spent up to now is 131.9 secs total energy = -195.77489168 Ry Harris-Foulkes estimate = -195.77489234 Ry estimated scf accuracy < 0.00069919 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.0 negative rho (up, down): 8.991E-06 0.000E+00 total cpu time spent up to now is 138.7 secs total energy = -195.77483907 Ry Harris-Foulkes estimate = -195.77489390 Ry estimated scf accuracy < 0.00069901 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.1 negative rho (up, down): 8.962E-06 0.000E+00 total cpu time spent up to now is 144.3 secs total energy = -195.77475170 Ry Harris-Foulkes estimate = -195.77485231 Ry estimated scf accuracy < 0.00056185 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.0 negative rho (up, down): 9.551E-06 0.000E+00 total cpu time spent up to now is 149.8 secs total energy = -195.77477591 Ry Harris-Foulkes estimate = -195.77478415 Ry estimated scf accuracy < 0.00001902 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 3.6 negative rho (up, down): 9.562E-06 0.000E+00 total cpu time spent up to now is 157.8 secs total energy = -195.77477787 Ry Harris-Foulkes estimate = -195.77478507 Ry estimated scf accuracy < 0.00008448 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 1.6 negative rho (up, down): 9.489E-06 0.000E+00 total cpu time spent up to now is 163.7 secs total energy = -195.77478182 Ry Harris-Foulkes estimate = -195.77478183 Ry estimated scf accuracy < 0.00000071 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.9 negative rho (up, down): 9.529E-06 0.000E+00 total cpu time spent up to now is 172.1 secs total energy = -195.77478170 Ry Harris-Foulkes estimate = -195.77478224 Ry estimated scf accuracy < 0.00000654 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 negative rho (up, down): 9.536E-06 0.000E+00 total cpu time spent up to now is 177.5 secs total energy = -195.77478190 Ry Harris-Foulkes estimate = -195.77478191 Ry estimated scf accuracy < 0.00000020 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 3.1 negative rho (up, down): 9.537E-06 0.000E+00 total cpu time spent up to now is 184.5 secs total energy = -195.77478194 Ry Harris-Foulkes estimate = -195.77478192 Ry estimated scf accuracy < 0.00000015 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.0 negative rho (up, down): 9.538E-06 0.000E+00 total cpu time spent up to now is 189.7 secs total energy = -195.77478191 Ry Harris-Foulkes estimate = -195.77478195 Ry estimated scf accuracy < 0.00000073 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.0 negative rho (up, down): 9.536E-06 0.000E+00 total cpu time spent up to now is 195.5 secs total energy = -195.77478191 Ry Harris-Foulkes estimate = -195.77478192 Ry estimated scf accuracy < 0.00000013 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 negative rho (up, down): 9.537E-06 0.000E+00 total cpu time spent up to now is 200.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10557 PWs) bands (ev): -27.7370 -27.7370 -26.3901 -26.3901 -25.3467 -25.3467 -24.8022 -24.8022 -21.0591 -21.0591 -20.3414 -20.3414 -18.4057 -18.4057 -17.9099 -17.9099 -16.4359 -16.4359 -16.0469 -16.0469 -13.7498 -13.7498 -12.3011 -12.3011 -10.9538 -10.9538 -9.7752 -9.7752 -8.0841 -8.0841 -7.7699 -7.7699 -7.4380 -7.4380 -7.3719 -7.3719 -6.4568 -6.4568 -2.7478 -2.7478 -2.5871 -2.5871 -2.1514 -2.1514 -1.9790 -1.9790 -0.6542 -0.6542 -0.5588 -0.5588 -0.1875 -0.1875 1.7923 1.7923 1.8261 1.8261 2.4557 2.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9287 0.9287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2226 ( 10563 PWs) bands (ev): -27.7370 -27.7370 -26.3901 -26.3901 -25.3466 -25.3466 -24.8022 -24.8022 -21.0592 -21.0592 -20.3414 -20.3414 -18.4058 -18.4058 -17.9099 -17.9099 -16.4359 -16.4359 -16.0470 -16.0470 -13.7498 -13.7498 -12.3011 -12.3011 -10.9540 -10.9540 -9.7746 -9.7746 -8.0844 -8.0844 -7.7699 -7.7699 -7.4374 -7.4374 -7.3726 -7.3726 -6.4568 -6.4568 -2.7494 -2.7494 -2.5871 -2.5871 -2.1514 -2.1514 -1.9779 -1.9779 -0.6473 -0.6473 -0.5585 -0.5585 -0.1895 -0.1894 1.7709 1.7709 1.8236 1.8236 2.4427 2.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9270 0.9270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3341-0.0231 ( 10571 PWs) bands (ev): -27.7120 -27.7120 -26.3801 -26.3801 -25.3499 -25.3499 -24.7891 -24.7891 -21.0534 -21.0534 -20.3444 -20.3444 -18.4077 -18.4077 -17.9291 -17.9291 -16.4316 -16.4316 -16.0549 -16.0548 -13.7716 -13.7715 -12.2958 -12.2958 -11.1625 -11.1624 -9.7689 -9.7689 -8.2007 -8.2003 -7.7646 -7.7644 -7.4348 -7.4344 -7.3138 -7.3137 -6.5693 -6.5692 -2.7454 -2.7449 -2.5698 -2.5659 -2.2365 -2.2317 -1.9583 -1.9582 -0.5570 -0.5556 -0.4927 -0.4919 0.0127 0.0140 2.0536 2.0540 2.0654 2.0654 2.8276 2.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9192 0.9115 0.0916 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3341 0.1995 ( 10556 PWs) bands (ev): -27.7120 -27.7120 -26.3801 -26.3801 -25.3499 -25.3499 -24.7891 -24.7891 -21.0534 -21.0534 -20.3444 -20.3444 -18.4077 -18.4076 -17.9291 -17.9290 -16.4316 -16.4316 -16.0548 -16.0548 -13.7716 -13.7715 -12.2958 -12.2958 -11.1625 -11.1625 -9.7688 -9.7688 -8.2009 -8.2005 -7.7646 -7.7644 -7.4346 -7.4342 -7.3139 -7.3138 -6.5693 -6.5692 -2.7457 -2.7451 -2.5699 -2.5659 -2.2365 -2.2316 -1.9578 -1.9577 -0.5566 -0.5553 -0.4963 -0.4955 0.0191 0.0204 2.0519 2.0523 2.0677 2.0678 2.7837 2.7850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9173 0.9094 0.1163 0.1106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3341-0.2457 ( 10550 PWs) bands (ev): -27.7120 -27.7120 -26.3801 -26.3801 -25.3499 -25.3499 -24.7891 -24.7891 -21.0534 -21.0534 -20.3445 -20.3445 -18.4076 -18.4076 -17.9290 -17.9290 -16.4316 -16.4316 -16.0548 -16.0548 -13.7716 -13.7715 -12.2958 -12.2958 -11.1626 -11.1626 -9.7684 -9.7684 -8.2008 -8.2004 -7.7646 -7.7644 -7.4351 -7.4347 -7.3138 -7.3137 -6.5693 -6.5692 -2.7461 -2.7456 -2.5698 -2.5659 -2.2366 -2.2317 -1.9576 -1.9575 -0.5567 -0.5554 -0.4906 -0.4898 0.0151 0.0164 2.0416 2.0416 2.0512 2.0515 2.7929 2.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9177 0.9099 0.0796 0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6681-0.0462 ( 10531 PWs) bands (ev): -27.6608 -27.6608 -26.3600 -26.3600 -25.3576 -25.3576 -24.7626 -24.7626 -21.0419 -21.0419 -20.3508 -20.3508 -18.4121 -18.4121 -17.9674 -17.9674 -16.4242 -16.4241 -16.0701 -16.0701 -13.8211 -13.8211 -12.2851 -12.2851 -11.5103 -11.5102 -9.7505 -9.7504 -8.4268 -8.4265 -7.7527 -7.7525 -7.4283 -7.4280 -7.2696 -7.2695 -6.7832 -6.7831 -2.7368 -2.7363 -2.5435 -2.5352 -2.3850 -2.3759 -1.9436 -1.9435 -0.5570 -0.5558 -0.2605 -0.2599 0.7024 0.7037 2.6900 2.6906 2.8077 2.8078 3.1249 3.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9194 0.9125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6681 0.1765 ( 10518 PWs) bands (ev): -27.6608 -27.6608 -26.3600 -26.3600 -25.3576 -25.3576 -24.7626 -24.7626 -21.0419 -21.0419 -20.3508 -20.3508 -18.4120 -18.4120 -17.9674 -17.9674 -16.4241 -16.4241 -16.0701 -16.0701 -13.8211 -13.8210 -12.2851 -12.2851 -11.5102 -11.5102 -9.7506 -9.7506 -8.4269 -8.4265 -7.7527 -7.7525 -7.4287 -7.4283 -7.2691 -7.2690 -6.7832 -6.7831 -2.7367 -2.7363 -2.5434 -2.5352 -2.3850 -2.3760 -1.9440 -1.9439 -0.5568 -0.5556 -0.2622 -0.2616 0.7061 0.7074 2.6894 2.6900 2.9182 2.9191 2.9785 2.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9184 0.9114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6681-0.2688 ( 10540 PWs) bands (ev): -27.6608 -27.6608 -26.3600 -26.3600 -25.3576 -25.3576 -24.7626 -24.7626 -21.0419 -21.0419 -20.3508 -20.3508 -18.4121 -18.4120 -17.9674 -17.9674 -16.4242 -16.4242 -16.0702 -16.0701 -13.8211 -13.8211 -12.2851 -12.2851 -11.5103 -11.5103 -9.7503 -9.7503 -8.4268 -8.4265 -7.7526 -7.7525 -7.4290 -7.4287 -7.2691 -7.2690 -6.7832 -6.7831 -2.7365 -2.7361 -2.5434 -2.5352 -2.3850 -2.3760 -1.9435 -1.9434 -0.5568 -0.5556 -0.2638 -0.2632 0.7093 0.7107 2.6880 2.6886 2.8140 2.8142 3.0837 3.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9184 0.9114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0022 0.0693 ( 10500 PWs) bands (ev): -27.6345 -27.6345 -26.3499 -26.3499 -25.3622 -25.3622 -24.7492 -24.7492 -21.0361 -21.0361 -20.3541 -20.3541 -18.4146 -18.4146 -17.9865 -17.9865 -16.4211 -16.4211 -16.0776 -16.0776 -13.8491 -13.8491 -12.2796 -12.2796 -11.6573 -11.6573 -9.7377 -9.7377 -8.5382 -8.5382 -7.7457 -7.7457 -7.4248 -7.4248 -7.2720 -7.2720 -6.8857 -6.8857 -2.7305 -2.7305 -2.5480 -2.5480 -2.4265 -2.4265 -1.9477 -1.9477 -0.5587 -0.5587 -0.2029 -0.2029 1.6423 1.6423 2.3742 2.3742 2.9716 2.9716 3.3479 3.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9279 0.9279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0022 0.2919 ( 10513 PWs) bands (ev): -27.6345 -27.6345 -26.3499 -26.3499 -25.3622 -25.3622 -24.7492 -24.7492 -21.0361 -21.0361 -20.3541 -20.3541 -18.4147 -18.4147 -17.9865 -17.9865 -16.4211 -16.4211 -16.0777 -16.0777 -13.8491 -13.8491 -12.2796 -12.2796 -11.6572 -11.6572 -9.7378 -9.7378 -8.5382 -8.5382 -7.7457 -7.7457 -7.4254 -7.4254 -7.2712 -7.2712 -6.8856 -6.8856 -2.7306 -2.7306 -2.5480 -2.5480 -2.4266 -2.4266 -1.9480 -1.9480 -0.5586 -0.5586 -0.2028 -0.2028 1.6422 1.6422 2.3876 2.3877 2.9549 2.9550 3.3474 3.3474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9275 0.9275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 10598 PWs) bands (ev): -27.7369 -27.7369 -26.3901 -26.3901 -25.3465 -25.3465 -24.8029 -24.8029 -21.0592 -21.0592 -20.3414 -20.3414 -18.4060 -18.4060 -17.9099 -17.9099 -16.4295 -16.4295 -16.0486 -16.0485 -13.7495 -13.7495 -12.3128 -12.3128 -10.9533 -10.9533 -9.7719 -9.7719 -8.0839 -8.0839 -7.7753 -7.7753 -7.4357 -7.4356 -7.3707 -7.3707 -6.4621 -6.4621 -2.7433 -2.7428 -2.6010 -2.6006 -2.1573 -2.1573 -1.9773 -1.9773 -0.5736 -0.5733 -0.3659 -0.3653 -0.1773 -0.1771 0.8132 0.8138 2.2478 2.2480 3.0235 3.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2226 ( 10587 PWs) bands (ev): -27.7369 -27.7369 -26.3901 -26.3901 -25.3465 -25.3465 -24.8029 -24.8029 -21.0592 -21.0592 -20.3414 -20.3414 -18.4060 -18.4060 -17.9098 -17.9098 -16.4295 -16.4295 -16.0486 -16.0485 -13.7495 -13.7495 -12.3128 -12.3128 -10.9535 -10.9535 -9.7714 -9.7714 -8.0842 -8.0842 -7.7753 -7.7752 -7.4351 -7.4350 -7.3715 -7.3715 -6.4621 -6.4621 -2.7444 -2.7439 -2.6012 -2.6007 -2.1572 -2.1572 -1.9765 -1.9765 -0.5673 -0.5671 -0.3695 -0.3690 -0.1790 -0.1788 0.8191 0.8197 2.2259 2.2261 3.0477 3.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341-0.0231 ( 10575 PWs) bands (ev): -27.7119 -27.7119 -26.3801 -26.3801 -25.3497 -25.3497 -24.7898 -24.7898 -21.0535 -21.0535 -20.3444 -20.3444 -18.4079 -18.4078 -17.9290 -17.9290 -16.4254 -16.4254 -16.0563 -16.0563 -13.7713 -13.7712 -12.3068 -12.3068 -11.1619 -11.1619 -9.7659 -9.7658 -8.2005 -8.2001 -7.7696 -7.7695 -7.4325 -7.4321 -7.3127 -7.3126 -6.5753 -6.5752 -2.7415 -2.7409 -2.5826 -2.5786 -2.2419 -2.2370 -1.9566 -1.9565 -0.5635 -0.5621 -0.2618 -0.2610 0.0406 0.0416 1.1554 1.1563 2.5412 2.5413 3.0772 3.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9482 0.9430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341 0.1995 ( 10582 PWs) bands (ev): -27.7119 -27.7119 -26.3801 -26.3801 -25.3497 -25.3497 -24.7898 -24.7898 -21.0535 -21.0535 -20.3444 -20.3444 -18.4079 -18.4079 -17.9290 -17.9290 -16.4254 -16.4254 -16.0564 -16.0563 -13.7712 -13.7712 -12.3068 -12.3068 -11.1620 -11.1619 -9.7657 -9.7657 -8.2007 -8.2003 -7.7696 -7.7695 -7.4323 -7.4319 -7.3128 -7.3128 -6.5753 -6.5752 -2.7417 -2.7411 -2.5826 -2.5786 -2.2418 -2.2369 -1.9563 -1.9563 -0.5619 -0.5605 -0.2661 -0.2654 0.0431 0.0441 1.1603 1.1612 2.5381 2.5383 3.0564 3.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9423 0.9364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341-0.2457 ( 10578 PWs) bands (ev): -27.7119 -27.7119 -26.3801 -26.3801 -25.3497 -25.3497 -24.7898 -24.7898 -21.0535 -21.0535 -20.3444 -20.3444 -18.4079 -18.4079 -17.9290 -17.9289 -16.4254 -16.4254 -16.0564 -16.0563 -13.7713 -13.7712 -12.3068 -12.3068 -11.1621 -11.1621 -9.7654 -9.7654 -8.2006 -8.2002 -7.7696 -7.7695 -7.4329 -7.4325 -7.3127 -7.3126 -6.5753 -6.5752 -2.7420 -2.7413 -2.5825 -2.5785 -2.2419 -2.2370 -1.9561 -1.9561 -0.5611 -0.5597 -0.2645 -0.2637 0.0405 0.0414 1.1642 1.1652 2.5112 2.5114 3.0766 3.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9388 0.9328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6681-0.0462 ( 10577 PWs) bands (ev): -27.6607 -27.6607 -26.3600 -26.3600 -25.3575 -25.3575 -24.7632 -24.7632 -21.0420 -21.0420 -20.3508 -20.3508 -18.4124 -18.4124 -17.9673 -17.9673 -16.4186 -16.4186 -16.0717 -16.0717 -13.8208 -13.8207 -12.2947 -12.2947 -11.5097 -11.5097 -9.7479 -9.7478 -8.4266 -8.4263 -7.7569 -7.7568 -7.4263 -7.4260 -7.2683 -7.2682 -6.7903 -6.7902 -2.7340 -2.7335 -2.5528 -2.5445 -2.3909 -2.3818 -1.9420 -1.9419 -0.5603 -0.5591 -0.1555 -0.1551 0.8147 0.8156 2.0517 2.0530 2.9844 2.9847 3.4098 3.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9355 0.9299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6681 0.1765 ( 10558 PWs) bands (ev): -27.6607 -27.6607 -26.3600 -26.3600 -25.3575 -25.3575 -24.7632 -24.7632 -21.0420 -21.0420 -20.3508 -20.3508 -18.4123 -18.4123 -17.9673 -17.9673 -16.4186 -16.4185 -16.0716 -16.0716 -13.8207 -13.8206 -12.2947 -12.2947 -11.5097 -11.5097 -9.7480 -9.7480 -8.4267 -8.4263 -7.7569 -7.7568 -7.4267 -7.4263 -7.2678 -7.2677 -6.7902 -6.7902 -2.7340 -2.7334 -2.5528 -2.5445 -2.3909 -2.3818 -1.9425 -1.9424 -0.5601 -0.5589 -0.1557 -0.1553 0.8160 0.8169 2.0539 2.0551 3.0019 3.0022 3.3717 3.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9347 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6681-0.2688 ( 10543 PWs) bands (ev): -27.6607 -27.6607 -26.3600 -26.3600 -25.3575 -25.3575 -24.7632 -24.7632 -21.0420 -21.0420 -20.3508 -20.3508 -18.4123 -18.4123 -17.9673 -17.9672 -16.4186 -16.4185 -16.0716 -16.0716 -13.8207 -13.8207 -12.2947 -12.2947 -11.5098 -11.5098 -9.7477 -9.7477 -8.4266 -8.4263 -7.7569 -7.7568 -7.4270 -7.4267 -7.2678 -7.2677 -6.7903 -6.7902 -2.7337 -2.7332 -2.5527 -2.5444 -2.3910 -2.3818 -1.9419 -1.9419 -0.5599 -0.5586 -0.1581 -0.1577 0.8165 0.8173 2.0625 2.0638 2.9721 2.9722 3.3961 3.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9336 0.9278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0022 0.0693 ( 10524 PWs) bands (ev): -27.6344 -27.6344 -26.3499 -26.3499 -25.3620 -25.3620 -24.7499 -24.7499 -21.0362 -21.0362 -20.3541 -20.3541 -18.4149 -18.4149 -17.9863 -17.9863 -16.4159 -16.4158 -16.0791 -16.0790 -13.8487 -13.8487 -12.2886 -12.2886 -11.6568 -11.6567 -9.7353 -9.7353 -8.5379 -8.5379 -7.7495 -7.7495 -7.4229 -7.4229 -7.2705 -7.2705 -6.8931 -6.8931 -2.7281 -2.7279 -2.5535 -2.5534 -2.4351 -2.4349 -1.9461 -1.9461 -0.5615 -0.5615 -0.1342 -0.1341 1.8362 1.8368 2.4640 2.4640 2.8883 2.8887 3.0262 3.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9409 0.9408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0022 0.2919 ( 10511 PWs) bands (ev): -27.6344 -27.6344 -26.3499 -26.3499 -25.3620 -25.3620 -24.7498 -24.7498 -21.0362 -21.0362 -20.3541 -20.3541 -18.4149 -18.4149 -17.9863 -17.9863 -16.4158 -16.4158 -16.0791 -16.0790 -13.8487 -13.8487 -12.2886 -12.2886 -11.6567 -11.6567 -9.7354 -9.7354 -8.5379 -8.5379 -7.7495 -7.7495 -7.4235 -7.4235 -7.2698 -7.2698 -6.8931 -6.8931 -2.7282 -2.7280 -2.5535 -2.5534 -2.4351 -2.4349 -1.9464 -1.9464 -0.5615 -0.5615 -0.1337 -0.1337 1.8362 1.8368 2.4679 2.4680 2.9168 2.9175 2.9959 2.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9406 0.9405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.5239 ev ! total energy = -195.77478191 Ry Harris-Foulkes estimate = -195.77478192 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -431.61204710 Ry hartree contribution = 226.72677256 Ry xc contribution = -56.22120697 Ry ewald contribution = 65.33225050 Ry smearing contrib. (-TS) = -0.00055090 Ry convergence has been achieved in 28 iterations Writing output data file H6CN4O3.save init_run : 7.23s CPU 3.92s WALL ( 1 calls) electrons : 358.18s CPU 195.65s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 3.07s WALL ( 1 calls) potinit : 0.34s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 302.17s CPU 166.59s WALL ( 28 calls) sum_band : 53.38s CPU 27.67s WALL ( 28 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 29 calls) v_h : 0.06s CPU 0.02s WALL ( 29 calls) v_xc : 0.46s CPU 0.25s WALL ( 29 calls) newd : 1.15s CPU 0.60s WALL ( 29 calls) mix_rho : 0.52s CPU 0.27s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.24s WALL ( 1140 calls) cegterg : 299.34s CPU 165.06s WALL ( 560 calls) Called by sum_band: sum_band:bec : 1.32s CPU 0.69s WALL ( 560 calls) addusdens : 1.10s CPU 0.56s WALL ( 28 calls) Called by *egterg: h_psi : 214.11s CPU 113.51s WALL ( 2108 calls) s_psi : 3.50s CPU 1.84s WALL ( 2108 calls) g_psi : 0.19s CPU 0.08s WALL ( 1528 calls) cdiaghg : 65.40s CPU 40.35s WALL ( 2088 calls) cegterg:over : 7.82s CPU 4.39s WALL ( 1528 calls) cegterg:upda : 5.20s CPU 2.90s WALL ( 1528 calls) cegterg:last : 1.80s CPU 1.16s WALL ( 560 calls) cdiaghg:chol : 2.59s CPU 1.47s WALL ( 2088 calls) cdiaghg:inve : 0.74s CPU 0.52s WALL ( 2088 calls) cdiaghg:para : 4.73s CPU 2.96s WALL ( 4176 calls) Called by h_psi: h_psi:vloc : 203.58s CPU 107.87s WALL ( 2108 calls) h_psi:vnl : 10.19s CPU 5.47s WALL ( 2108 calls) add_vuspsi : 4.58s CPU 2.45s WALL ( 2108 calls) General routines calbec : 7.83s CPU 4.19s WALL ( 2668 calls) fft : 1.61s CPU 0.82s WALL ( 883 calls) ffts : 0.30s CPU 0.16s WALL ( 228 calls) fftw : 244.48s CPU 128.82s WALL ( 363784 calls) interpolate : 0.70s CPU 0.36s WALL ( 228 calls) Parallel routines fft_scatter : 174.85s CPU 92.36s WALL ( 364895 calls) PWSCF : 6m10.87s CPU 3m25.62s WALL This run was terminated on: 22:21:45 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=