Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 0 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 80 45 13 2736 1184 183 Max 81 46 14 2739 1198 186 Sum 2885 1653 481 98543 42851 6661 bravais-lattice index = 14 lattice parameter (alat) = 10.5409 a.u. unit-cell volume = 985.8007 (a.u.)^3 number of atoms/cell = 16 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)= 10.540892 celldm(2)= 1.000000 celldm(3)= 0.841700 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.841700 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.188072 ) 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) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1980121), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3960241), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5940362), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.1980121), wk = 0.0533333 k( 7) = ( 0.0000000 0.2000000 0.3960241), wk = 0.0533333 k( 8) = ( 0.0000000 0.2000000 -0.5940362), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.1980121), wk = 0.0533333 k( 11) = ( 0.0000000 0.4000000 0.3960241), wk = 0.0533333 k( 12) = ( 0.0000000 0.4000000 -0.5940362), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 0.1980121), wk = 0.0533333 k( 15) = ( 0.2000000 0.2000000 0.3960241), wk = 0.0533333 k( 16) = ( 0.2000000 0.2000000 -0.5940362), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.2000000 0.4000000 0.1980121), wk = 0.1066667 k( 19) = ( 0.2000000 0.4000000 0.3960241), wk = 0.1066667 k( 20) = ( 0.2000000 0.4000000 -0.5940362), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.1980121), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3960241), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.5940362), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0533333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0533333 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0533333 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.1066667 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0266667 Dense grid: 98543 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 42851 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 308, 58) NL pseudopotentials 0.30 Mb ( 154, 128) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2738) G-vector shells 0.01 Mb ( 1327) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 308, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.23 Mb ( 128, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.99981, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 8.9 secs total energy = -180.43505170 Ry Harris-Foulkes estimate = -181.80031725 Ry estimated scf accuracy < 2.05071840 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.5 secs total energy = -180.93334386 Ry Harris-Foulkes estimate = -181.52008824 Ry estimated scf accuracy < 1.13057448 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -181.16570190 Ry Harris-Foulkes estimate = -181.17797244 Ry estimated scf accuracy < 0.02630999 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 5.7 total cpu time spent up to now is 26.1 secs total energy = -181.17322956 Ry Harris-Foulkes estimate = -181.17927532 Ry estimated scf accuracy < 0.01217703 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 3.0 total cpu time spent up to now is 30.9 secs total energy = -181.17607156 Ry Harris-Foulkes estimate = -181.17684299 Ry estimated scf accuracy < 0.00172748 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 3.9 total cpu time spent up to now is 35.1 secs total energy = -181.17641623 Ry Harris-Foulkes estimate = -181.17642614 Ry estimated scf accuracy < 0.00003522 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 3.7 total cpu time spent up to now is 40.6 secs total energy = -181.17643820 Ry Harris-Foulkes estimate = -181.17644056 Ry estimated scf accuracy < 0.00000711 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.2 total cpu time spent up to now is 43.6 secs total energy = -181.17643846 Ry Harris-Foulkes estimate = -181.17643884 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.7 total cpu time spent up to now is 48.6 secs total energy = -181.17643924 Ry Harris-Foulkes estimate = -181.17643947 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 51.5 secs total energy = -181.17643919 Ry Harris-Foulkes estimate = -181.17643927 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.5 total cpu time spent up to now is 55.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5375 PWs) bands (ev): -20.4194 -20.4194 -20.2351 -20.2351 -16.8746 -16.8746 -16.8370 -16.8370 -15.7524 -15.7524 -15.7523 -15.7523 -9.6519 -9.6519 -9.0287 -9.0287 -8.2175 -8.2175 -7.3887 -7.3887 -7.3851 -7.3851 -7.3824 -7.3824 -5.8632 -5.8632 -5.8621 -5.8621 -4.3798 -4.3798 -4.3780 -4.3780 -3.9833 -3.9833 -3.5561 -3.5561 -0.9435 -0.9435 -0.9409 -0.9409 -0.8863 -0.8863 -0.4777 -0.4777 -0.4753 -0.4753 0.1557 0.1557 5.2912 5.2912 6.1625 6.1625 6.1632 6.1632 8.0826 8.0826 9.2652 9.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 ( 5379 PWs) bands (ev): -20.3913 -20.3913 -20.2177 -20.2177 -17.0193 -17.0193 -16.8251 -16.8251 -15.7454 -15.7454 -15.7453 -15.7453 -9.5445 -9.5445 -8.9985 -8.9985 -8.0025 -8.0025 -7.4580 -7.4580 -7.4580 -7.4580 -7.2760 -7.2760 -5.8440 -5.8440 -5.8430 -5.8430 -4.3798 -4.3798 -4.3776 -4.3776 -4.2418 -4.2418 -3.8479 -3.8479 -0.8410 -0.8410 -0.8367 -0.8367 -0.8267 -0.8267 -0.4939 -0.4939 -0.4850 -0.4850 0.1148 0.1148 5.5452 5.5452 6.2614 6.2614 6.2619 6.2619 8.2508 8.2508 9.2732 9.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3960 ( 5388 PWs) bands (ev): -20.3313 -20.3313 -20.1828 -20.1828 -17.2175 -17.2175 -16.8907 -16.8907 -15.7312 -15.7312 -15.7312 -15.7312 -9.3267 -9.3267 -8.9749 -8.9749 -7.5988 -7.5988 -7.5988 -7.5988 -7.4251 -7.4251 -6.9710 -6.9710 -5.7929 -5.7929 -5.7921 -5.7921 -4.8318 -4.8318 -4.5402 -4.5402 -4.3992 -4.3992 -4.3964 -4.3964 -0.7344 -0.7344 -0.7333 -0.7333 -0.7196 -0.7196 -0.3902 -0.3902 -0.3787 -0.3787 0.0170 0.0170 6.1279 6.1279 6.4547 6.4547 6.4549 6.4549 7.9255 7.9255 8.9111 8.9111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5940 ( 5364 PWs) bands (ev): -20.2988 -20.2988 -20.1655 -20.1655 -17.3069 -17.3069 -16.9325 -16.9325 -15.7241 -15.7241 -15.7241 -15.7241 -9.2107 -9.2107 -8.9824 -8.9824 -7.6667 -7.6667 -7.6665 -7.6665 -6.9174 -6.9174 -6.8171 -6.8171 -5.7613 -5.7613 -5.7608 -5.7608 -5.1181 -5.1181 -5.0957 -5.0957 -4.4181 -4.4181 -4.4150 -4.4150 -0.7391 -0.7391 -0.7291 -0.7291 -0.6679 -0.6679 -0.2675 -0.2675 -0.2604 -0.2604 -0.0450 -0.0450 6.5480 6.5480 6.5486 6.5486 6.5561 6.5561 7.4555 7.4555 8.7646 8.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5351 PWs) bands (ev): -20.4020 -20.4020 -20.2530 -20.2530 -16.8706 -16.8706 -16.8402 -16.8402 -15.7522 -15.7522 -15.7521 -15.7521 -9.6074 -9.6071 -9.1075 -9.1072 -8.1760 -8.1754 -7.5643 -7.5610 -7.3763 -7.3757 -7.3442 -7.3409 -5.7572 -5.7565 -5.7072 -5.7056 -4.5045 -4.5030 -4.4546 -4.4540 -3.9091 -3.9084 -3.5839 -3.5832 -0.9931 -0.9925 -0.9661 -0.9659 -0.7516 -0.7503 -0.5068 -0.5067 -0.4589 -0.4584 0.1173 0.1178 5.4938 5.4940 6.0907 6.0908 6.1795 6.1796 8.1678 8.1680 8.6092 8.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1980 ( 5362 PWs) bands (ev): -20.3749 -20.3749 -20.2345 -20.2345 -17.0018 -17.0018 -16.8448 -16.8448 -15.7438 -15.7437 -15.7436 -15.7435 -9.5043 -9.5041 -9.0645 -9.0642 -7.9752 -7.9743 -7.5111 -7.5074 -7.4483 -7.4474 -7.3526 -7.3491 -5.7532 -5.7523 -5.6945 -5.6927 -4.5559 -4.5527 -4.4514 -4.4499 -4.1160 -4.1145 -3.8524 -3.8520 -0.8938 -0.8869 -0.8365 -0.8283 -0.7168 -0.7125 -0.5403 -0.5314 -0.4832 -0.4770 0.0876 0.0881 5.7142 5.7146 6.1959 6.1960 6.3020 6.3024 8.4026 8.4030 8.5058 8.5061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3960 ( 5367 PWs) bands (ev): -20.3172 -20.3172 -20.1970 -20.1970 -17.1894 -17.1894 -16.9258 -16.9257 -15.7275 -15.7275 -15.7267 -15.7267 -9.3006 -9.3004 -9.0157 -9.0155 -7.6141 -7.6131 -7.6038 -7.6032 -7.3962 -7.3953 -7.0632 -7.0631 -5.7561 -5.7554 -5.6947 -5.6919 -4.8661 -4.8617 -4.5252 -4.5216 -4.4423 -4.4379 -4.3591 -4.3559 -0.8159 -0.8110 -0.7554 -0.7518 -0.5985 -0.5962 -0.4299 -0.4198 -0.3826 -0.3741 0.0172 0.0173 6.1820 6.1827 6.4033 6.4035 6.5812 6.5818 8.0169 8.0177 8.7207 8.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.5940 ( 5396 PWs) bands (ev): -20.2862 -20.2862 -20.1783 -20.1783 -17.2752 -17.2752 -16.9733 -16.9733 -15.7196 -15.7195 -15.7184 -15.7184 -9.1958 -9.1957 -9.0097 -9.0096 -7.6699 -7.6698 -7.6683 -7.6680 -6.9299 -6.9297 -6.8464 -6.8456 -5.8110 -5.8097 -5.7800 -5.7774 -5.0446 -5.0413 -4.9564 -4.9553 -4.4636 -4.4630 -4.4293 -4.4275 -0.8271 -0.8266 -0.7892 -0.7886 -0.5380 -0.5358 -0.2984 -0.2972 -0.2527 -0.2512 -0.0255 -0.0242 6.4698 6.4706 6.4721 6.4733 6.8045 6.8059 7.6142 7.6158 8.8351 8.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5359 PWs) bands (ev): -20.3564 -20.3564 -20.2994 -20.2994 -16.8605 -16.8605 -16.8489 -16.8489 -15.7518 -15.7518 -15.7517 -15.7517 -9.4787 -9.4782 -9.2903 -9.2898 -8.0434 -8.0421 -7.8236 -7.8215 -7.3589 -7.3576 -7.3451 -7.3430 -5.5304 -5.5289 -5.4686 -5.4661 -4.6887 -4.6873 -4.6296 -4.6294 -3.7824 -3.7823 -3.6647 -3.6639 -1.0203 -1.0198 -1.0076 -1.0072 -0.6240 -0.6234 -0.5679 -0.5678 -0.2907 -0.2904 -0.0329 -0.0321 5.8174 5.8178 5.9559 5.9561 6.5084 6.5084 7.3797 7.3798 8.7901 8.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1980 ( 5362 PWs) bands (ev): -20.3318 -20.3318 -20.2782 -20.2782 -16.9550 -16.9549 -16.8951 -16.8951 -15.7411 -15.7410 -15.7409 -15.7408 -9.3886 -9.3882 -9.2218 -9.2214 -7.8759 -7.8742 -7.6979 -7.6951 -7.4271 -7.4254 -7.4032 -7.4004 -5.5550 -5.5536 -5.4828 -5.4803 -4.7217 -4.7189 -4.6269 -4.6256 -3.9833 -3.9830 -3.8906 -3.8902 -0.8862 -0.8792 -0.8454 -0.8443 -0.6864 -0.6847 -0.6347 -0.6266 -0.2817 -0.2799 -0.0375 -0.0366 5.9518 5.9524 6.0713 6.0716 6.6833 6.6840 7.5183 7.5188 8.8334 8.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3960 ( 5362 PWs) bands (ev): -20.2803 -20.2802 -20.2344 -20.2343 -17.1133 -17.1133 -17.0130 -17.0130 -15.7210 -15.7209 -15.7202 -15.7201 -9.2244 -9.2240 -9.1154 -9.1151 -7.6272 -7.6259 -7.6178 -7.6167 -7.3269 -7.3260 -7.2168 -7.2162 -5.6684 -5.6674 -5.6070 -5.6044 -4.8229 -4.8181 -4.6436 -4.6397 -4.3935 -4.3893 -4.3360 -4.3323 -0.8523 -0.8481 -0.8205 -0.8189 -0.5358 -0.5324 -0.4969 -0.4901 -0.2276 -0.2247 -0.0474 -0.0465 6.2345 6.2353 6.3087 6.3089 7.0523 7.0532 7.7148 7.7154 8.7053 8.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.5940 ( 5364 PWs) bands (ev): -20.2530 -20.2530 -20.2118 -20.2117 -17.1887 -17.1886 -17.0740 -17.0739 -15.7115 -15.7114 -15.7104 -15.7103 -9.1487 -9.1484 -9.0767 -9.0765 -7.6740 -7.6737 -7.6723 -7.6720 -6.9370 -6.9364 -6.9034 -6.9024 -5.8466 -5.8465 -5.8226 -5.8208 -4.8681 -4.8644 -4.7643 -4.7625 -4.5525 -4.5494 -4.4843 -4.4810 -0.9078 -0.9073 -0.8890 -0.8883 -0.4010 -0.3980 -0.3464 -0.3443 -0.1705 -0.1678 -0.0502 -0.0483 6.4026 6.4030 6.4239 6.4243 7.2948 7.2952 7.7199 7.7210 8.6120 8.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5376 PWs) bands (ev): -20.3878 -20.3877 -20.2671 -20.2671 -16.8666 -16.8666 -16.8418 -16.8418 -15.7582 -15.7582 -15.7500 -15.7499 -9.5728 -9.5725 -9.1748 -9.1744 -8.1220 -8.1212 -7.5998 -7.5971 -7.3916 -7.3916 -7.3381 -7.3364 -5.8634 -5.8633 -5.4947 -5.4939 -4.6542 -4.6530 -4.4172 -4.4171 -3.8772 -3.8771 -3.6100 -3.6094 -0.9876 -0.9869 -0.9841 -0.9837 -0.6701 -0.6687 -0.5327 -0.5320 -0.4165 -0.4161 0.0903 0.0909 5.6008 5.6010 6.0765 6.0767 6.2106 6.2109 8.1833 8.1833 8.6409 8.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1980 ( 5366 PWs) bands (ev): -20.3615 -20.3614 -20.2478 -20.2478 -16.9863 -16.9863 -16.8590 -16.8590 -15.7511 -15.7511 -15.7392 -15.7391 -9.4714 -9.4711 -9.1194 -9.1191 -7.9340 -7.9330 -7.5206 -7.5164 -7.4658 -7.4657 -7.3693 -7.3663 -5.8479 -5.8479 -5.5082 -5.5072 -4.6883 -4.6866 -4.4074 -4.4074 -4.0940 -4.0933 -3.8686 -3.8685 -0.8916 -0.8910 -0.8400 -0.8390 -0.6401 -0.6384 -0.5954 -0.5946 -0.4167 -0.4162 0.0687 0.0692 5.7861 5.7862 6.1777 6.1778 6.3734 6.3734 8.4693 8.4695 8.6332 8.6380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3960 ( 5372 PWs) bands (ev): -20.3057 -20.3057 -20.2085 -20.2085 -17.1648 -17.1648 -16.9510 -16.9510 -15.7368 -15.7368 -15.7188 -15.7188 -9.2758 -9.2755 -9.0450 -9.0447 -7.6191 -7.6187 -7.6090 -7.6090 -7.3722 -7.3713 -7.0970 -7.0967 -5.8031 -5.8031 -5.6161 -5.6145 -4.8854 -4.8831 -4.4930 -4.4915 -4.4123 -4.4118 -4.4073 -4.4072 -0.8107 -0.8103 -0.8017 -0.8010 -0.5244 -0.5224 -0.4471 -0.4468 -0.3455 -0.3441 0.0176 0.0178 6.1691 6.1695 6.3807 6.3807 6.7373 6.7375 8.1398 8.1408 8.6808 8.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.5940 ( 5380 PWs) bands (ev): -20.2759 -20.2759 -20.1886 -20.1886 -17.2473 -17.2472 -17.0026 -17.0026 -15.7296 -15.7296 -15.7091 -15.7091 -9.1789 -9.1787 -9.0251 -9.0250 -7.6780 -7.6780 -7.6694 -7.6693 -6.9339 -6.9336 -6.8531 -6.8527 -5.8298 -5.8285 -5.7745 -5.7745 -5.1256 -5.1256 -4.7833 -4.7809 -4.5267 -4.5256 -4.4215 -4.4215 -0.8645 -0.8642 -0.8119 -0.8113 -0.4568 -0.4546 -0.2859 -0.2859 -0.2642 -0.2612 -0.0121 -0.0108 6.3885 6.3885 6.4829 6.4829 6.9712 6.9723 7.7848 7.7867 8.7825 8.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5382 PWs) bands (ev): -20.3504 -20.3504 -20.3043 -20.3043 -16.8570 -16.8570 -16.8474 -16.8474 -15.7598 -15.7598 -15.7547 -15.7547 -9.4724 -9.4721 -9.3241 -9.3237 -7.9683 -7.9671 -7.7596 -7.7577 -7.3773 -7.3768 -7.3513 -7.3506 -5.7339 -5.7337 -5.4937 -5.4936 -4.6798 -4.6790 -4.5222 -4.5209 -3.7885 -3.7879 -3.6850 -3.6845 -0.9996 -0.9990 -0.9883 -0.9880 -0.5859 -0.5853 -0.5548 -0.5543 -0.2491 -0.2488 -0.0283 -0.0276 5.7680 5.7682 5.9283 5.9284 6.6382 6.6386 7.4511 7.4515 8.6727 8.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1980 ( 5371 PWs) bands (ev): -20.3263 -20.3262 -20.2828 -20.2828 -16.9461 -16.9461 -16.8973 -16.8973 -15.7512 -15.7512 -15.7438 -15.7438 -9.3783 -9.3779 -9.2460 -9.2456 -7.8116 -7.8099 -7.6422 -7.6393 -7.4462 -7.4453 -7.4090 -7.4073 -5.7336 -5.7331 -5.5163 -5.5160 -4.6913 -4.6905 -4.5196 -4.5181 -4.0089 -4.0080 -3.9210 -3.9205 -0.8824 -0.8793 -0.8571 -0.8559 -0.6291 -0.6279 -0.5954 -0.5914 -0.2382 -0.2371 -0.0312 -0.0305 5.9021 5.9024 6.0422 6.0423 6.8319 6.8324 7.6246 7.6251 8.7679 8.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3960 ( 5354 PWs) bands (ev): -20.2756 -20.2756 -20.2384 -20.2384 -17.0995 -17.0994 -17.0175 -17.0175 -15.7344 -15.7344 -15.7233 -15.7233 -9.2079 -9.2076 -9.1195 -9.1192 -7.6260 -7.6253 -7.6198 -7.6192 -7.2998 -7.2991 -7.1920 -7.1915 -5.7490 -5.7478 -5.6363 -5.6355 -4.8108 -4.8084 -4.6217 -4.6184 -4.3915 -4.3890 -4.3724 -4.3703 -0.8383 -0.8359 -0.8190 -0.8181 -0.4876 -0.4859 -0.4683 -0.4635 -0.1970 -0.1952 -0.0377 -0.0370 6.1929 6.1935 6.2820 6.2822 7.2201 7.2207 7.8777 7.8784 8.7228 8.7241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.5940 ( 5344 PWs) bands (ev): -20.2488 -20.2488 -20.2155 -20.2155 -17.1730 -17.1730 -17.0793 -17.0792 -15.7262 -15.7262 -15.7136 -15.7136 -9.1311 -9.1310 -9.0705 -9.0703 -7.6842 -7.6841 -7.6789 -7.6787 -6.9226 -6.9217 -6.8851 -6.8842 -5.8394 -5.8378 -5.8098 -5.8069 -5.0168 -5.0135 -4.8040 -4.8011 -4.5165 -4.5143 -4.4440 -4.4426 -0.8971 -0.8970 -0.8514 -0.8510 -0.3658 -0.3641 -0.3220 -0.3212 -0.1599 -0.1577 -0.0396 -0.0381 6.3624 6.3629 6.4105 6.4108 7.4463 7.4471 7.9161 7.9172 8.6228 8.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5352 PWs) bands (ev): -20.3353 -20.3352 -20.3176 -20.3176 -16.8500 -16.8500 -16.8462 -16.8462 -15.7677 -15.7677 -15.7645 -15.7645 -9.4457 -9.4455 -9.3912 -9.3910 -7.7973 -7.7961 -7.6900 -7.6890 -7.4022 -7.4022 -7.3793 -7.3788 -5.8633 -5.8632 -5.7310 -5.7307 -4.5516 -4.5504 -4.4749 -4.4748 -3.7801 -3.7796 -3.7351 -3.7349 -0.9664 -0.9658 -0.9576 -0.9575 -0.5341 -0.5335 -0.5295 -0.5289 -0.1437 -0.1437 -0.0515 -0.0511 5.7536 5.7536 5.8284 5.8284 6.9937 6.9941 7.4087 7.4090 8.3225 8.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1980 ( 5369 PWs) bands (ev): -20.3121 -20.3121 -20.2955 -20.2955 -16.9257 -16.9257 -16.9068 -16.9068 -15.7605 -15.7605 -15.7558 -15.7558 -9.3468 -9.3466 -9.2978 -9.2975 -7.6629 -7.6610 -7.5679 -7.5657 -7.4786 -7.4785 -7.4406 -7.4404 -5.8541 -5.8541 -5.7339 -5.7334 -4.5435 -4.5420 -4.4497 -4.4497 -4.0390 -4.0389 -3.9915 -3.9904 -0.8701 -0.8699 -0.8641 -0.8636 -0.5528 -0.5522 -0.5397 -0.5392 -0.1350 -0.1350 -0.0494 -0.0490 5.8836 5.8838 5.9500 5.9501 7.2235 7.2237 7.6702 7.6706 8.3377 8.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3960 ( 5351 PWs) bands (ev): -20.2636 -20.2636 -20.2494 -20.2494 -17.0668 -17.0668 -17.0350 -17.0350 -15.7459 -15.7459 -15.7389 -15.7389 -9.1704 -9.1703 -9.1365 -9.1363 -7.6278 -7.6277 -7.6259 -7.6259 -7.2249 -7.2247 -7.1709 -7.1706 -5.8196 -5.8196 -5.7529 -5.7515 -4.7359 -4.7344 -4.6342 -4.6320 -4.4255 -4.4255 -4.4023 -4.3999 -0.8146 -0.8145 -0.8033 -0.8032 -0.4281 -0.4281 -0.4267 -0.4265 -0.1143 -0.1142 -0.0456 -0.0454 6.1718 6.1722 6.2159 6.2159 7.6516 7.6520 8.1449 8.1457 8.4126 8.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.5940 ( 5352 PWs) bands (ev): -20.2382 -20.2382 -20.2255 -20.2255 -17.1359 -17.1358 -17.0995 -17.0995 -15.7385 -15.7385 -15.7306 -15.7306 -9.0938 -9.0937 -9.0691 -9.0690 -7.6969 -7.6969 -7.6937 -7.6936 -6.8867 -6.8859 -6.8662 -6.8662 -5.8190 -5.8162 -5.7957 -5.7957 -5.1024 -5.1022 -4.9907 -4.9875 -4.4456 -4.4444 -4.4246 -4.4245 -0.8460 -0.8459 -0.8160 -0.8159 -0.3201 -0.3201 -0.2995 -0.2994 -0.1018 -0.1010 -0.0436 -0.0427 6.3396 6.3400 6.3661 6.3661 7.8624 7.8634 8.2713 8.2715 8.5441 8.5443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8637 ev ! total energy = -181.17643927 Ry Harris-Foulkes estimate = -181.17643927 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -131.57684271 Ry hartree contribution = 83.35397719 Ry xc contribution = -53.23601751 Ry ewald contribution = -79.71755623 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H4CN2O.save init_run : 4.15s CPU 2.21s WALL ( 1 calls) electrons : 99.62s CPU 52.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.38s CPU 1.75s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 87.86s CPU 45.90s WALL ( 11 calls) sum_band : 10.92s CPU 5.74s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.12s CPU 0.06s WALL ( 12 calls) newd : 0.48s CPU 0.24s WALL ( 12 calls) mix_rho : 0.08s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.12s WALL ( 552 calls) cegterg : 86.42s CPU 45.19s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.33s WALL ( 264 calls) addusdens : 0.41s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 54.05s CPU 28.47s WALL ( 1105 calls) s_psi : 3.03s CPU 1.54s WALL ( 1105 calls) g_psi : 0.10s CPU 0.05s WALL ( 817 calls) cdiaghg : 23.06s CPU 11.92s WALL ( 1081 calls) cegterg:over : 3.34s CPU 1.71s WALL ( 817 calls) cegterg:upda : 2.55s CPU 1.31s WALL ( 817 calls) cegterg:last : 0.80s CPU 0.43s WALL ( 264 calls) cdiaghg:chol : 1.31s CPU 0.66s WALL ( 1081 calls) cdiaghg:inve : 0.81s CPU 0.40s WALL ( 1081 calls) cdiaghg:para : 1.27s CPU 0.68s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 47.85s CPU 25.29s WALL ( 1105 calls) h_psi:vnl : 6.00s CPU 3.08s WALL ( 1105 calls) add_vuspsi : 2.86s CPU 1.46s WALL ( 1105 calls) General routines calbec : 4.11s CPU 2.15s WALL ( 1369 calls) fft : 0.24s CPU 0.12s WALL ( 356 calls) ffts : 0.06s CPU 0.04s WALL ( 92 calls) fftw : 51.80s CPU 27.35s WALL ( 204540 calls) interpolate : 0.12s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 22.69s CPU 12.09s WALL ( 204988 calls) PWSCF : 1m46.66s CPU 0m57.67s WALL This run was terminated on: 15:41:58 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=