Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:31 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 98 55 15 3158 1316 206 Max 99 56 16 3162 1345 210 Sum 3531 2007 573 113779 47985 7521 bravais-lattice index = 14 lattice parameter (alat) = 14.5584 a.u. unit-cell volume = 1140.1026 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 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)= 14.558449 celldm(2)= 0.642394 celldm(3)= 0.643821 celldm(4)= 0.449319 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 0.642394 0.000000 ) a(3) = ( 0.000000 0.289281 0.575172 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.556678 -0.782928 ) b(3) = ( 0.000000 0.000000 1.738612 ) PseudoPot. # 1 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. # 2 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. # 3 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1446406 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2875858 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.1446406 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2875858 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3477223), wk = 0.0266667 k( 3) = ( 0.0000000 0.0000000 0.6954446), wk = 0.0266667 k( 4) = ( 0.0000000 0.3113356 -0.1565855), wk = 0.0266667 k( 5) = ( 0.0000000 0.3113356 0.1911368), wk = 0.0266667 k( 6) = ( 0.0000000 0.3113356 0.5388591), wk = 0.0266667 k( 7) = ( 0.0000000 0.3113356 -0.8520301), wk = 0.0266667 k( 8) = ( 0.0000000 0.3113356 -0.5043078), wk = 0.0266667 k( 9) = ( 0.0000000 0.6226712 -0.3131710), wk = 0.0266667 k( 10) = ( 0.0000000 0.6226712 0.0345513), wk = 0.0266667 k( 11) = ( 0.0000000 0.6226712 0.3822736), wk = 0.0266667 k( 12) = ( 0.0000000 0.6226712 -1.0086156), wk = 0.0266667 k( 13) = ( 0.0000000 0.6226712 -0.6608933), wk = 0.0266667 k( 14) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0266667 k( 15) = ( 0.3333333 -0.0000000 0.3477223), wk = 0.0533333 k( 16) = ( 0.3333333 -0.0000000 0.6954446), wk = 0.0533333 k( 17) = ( 0.3333333 0.3113356 -0.1565855), wk = 0.0533333 k( 18) = ( 0.3333333 0.3113356 0.1911368), wk = 0.0533333 k( 19) = ( 0.3333333 0.3113356 0.5388591), wk = 0.0533333 k( 20) = ( 0.3333333 0.3113356 -0.8520301), wk = 0.0533333 k( 21) = ( 0.3333333 0.3113356 -0.5043078), wk = 0.0533333 k( 22) = ( 0.3333333 0.6226712 -0.3131710), wk = 0.0533333 k( 23) = ( 0.3333333 0.6226712 0.0345513), wk = 0.0533333 k( 24) = ( 0.3333333 0.6226712 0.3822736), wk = 0.0533333 k( 25) = ( 0.3333333 0.6226712 -1.0086156), wk = 0.0533333 k( 26) = ( 0.3333333 0.6226712 -0.6608933), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0266667 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0266667 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0266667 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0266667 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0266667 k( 14) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0266667 k( 15) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0533333 k( 16) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0533333 k( 17) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0533333 k( 19) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0533333 k( 20) = ( 0.3333333 0.2000000 -0.4000000), wk = 0.0533333 k( 21) = ( 0.3333333 0.2000000 -0.2000000), wk = 0.0533333 k( 22) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0533333 k( 23) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0533333 k( 24) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0533333 k( 25) = ( 0.3333333 0.4000000 -0.4000000), wk = 0.0533333 k( 26) = ( 0.3333333 0.4000000 -0.2000000), wk = 0.0533333 Dense grid: 113779 G-vectors FFT dimensions: ( 90, 54, 54) Smooth grid: 47985 G-vectors FFT dimensions: ( 64, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 350, 62) NL pseudopotentials 0.38 Mb ( 175, 144) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3161) G-vector shells 0.02 Mb ( 3144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 350, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.27 Mb ( 144, 2, 62) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 51.99965, renormalised to 52.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 12.1 secs total energy = -148.87926255 Ry Harris-Foulkes estimate = -151.45556450 Ry estimated scf accuracy < 3.96975680 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-03, avg # of iterations = 2.6 total cpu time spent up to now is 18.4 secs total energy = -149.70090395 Ry Harris-Foulkes estimate = -150.43870877 Ry estimated scf accuracy < 1.29875069 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.1 total cpu time spent up to now is 24.5 secs total energy = -150.00936392 Ry Harris-Foulkes estimate = -150.02874086 Ry estimated scf accuracy < 0.04272108 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-05, avg # of iterations = 5.7 total cpu time spent up to now is 32.0 secs total energy = -150.01662467 Ry Harris-Foulkes estimate = -150.01731365 Ry estimated scf accuracy < 0.00132697 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 5.3 total cpu time spent up to now is 39.6 secs total energy = -150.01696759 Ry Harris-Foulkes estimate = -150.01706821 Ry estimated scf accuracy < 0.00020365 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 45.4 secs total energy = -150.01701652 Ry Harris-Foulkes estimate = -150.01701620 Ry estimated scf accuracy < 0.00000433 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 51.5 secs total energy = -150.01701765 Ry Harris-Foulkes estimate = -150.01701755 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5965 PWs) bands (ev): -17.4993 -17.4993 -17.0633 -17.0633 -16.6011 -16.6011 -16.1105 -16.1105 -12.3683 -12.3683 -12.1755 -12.1755 -9.9894 -9.9894 -9.8769 -9.8769 -7.4261 -7.4261 -7.3955 -7.3955 -7.1112 -7.1112 -6.6472 -6.6472 -6.4062 -6.4062 -5.8391 -5.8391 -5.3849 -5.3849 -5.3303 -5.3303 -4.4161 -4.4161 -4.2085 -4.2085 -3.6753 -3.6753 -3.4076 -3.4076 -2.9730 -2.9730 -2.6013 -2.6013 0.1168 0.1168 0.2010 0.2010 0.8648 0.8648 1.3793 1.3793 6.1188 6.1188 7.0328 7.0328 8.1097 8.1097 8.8738 8.8739 9.0465 9.0466 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 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 0.3477 ( 5999 PWs) bands (ev): -17.4070 -17.4070 -17.0387 -17.0387 -16.6152 -16.6152 -16.2418 -16.2418 -12.3283 -12.3283 -12.1511 -12.1511 -10.0542 -10.0542 -9.9735 -9.9735 -7.8380 -7.8380 -7.4537 -7.4537 -6.9253 -6.9253 -6.4141 -6.4141 -6.3144 -6.3144 -5.8155 -5.8155 -5.3479 -5.3479 -5.2668 -5.2668 -4.4424 -4.4424 -4.0765 -4.0765 -3.8231 -3.8231 -3.4657 -3.4657 -2.7239 -2.7239 -2.4580 -2.4580 0.0487 0.0487 0.1785 0.1785 1.0422 1.0422 1.2559 1.2559 6.0160 6.0160 7.2809 7.2809 7.7909 7.7909 8.3320 8.3320 8.5826 8.5826 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 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 0.6954 ( 6012 PWs) bands (ev): -17.1781 -17.1781 -17.0194 -17.0194 -16.6342 -16.6342 -16.5142 -16.5142 -12.2278 -12.2278 -12.1462 -12.1462 -10.1570 -10.1570 -10.1342 -10.1342 -7.9934 -7.9934 -7.8394 -7.8394 -6.5982 -6.5982 -6.4392 -6.4392 -5.9818 -5.9818 -5.8144 -5.8144 -5.2309 -5.2309 -5.1773 -5.1773 -4.3746 -4.3746 -4.1371 -4.1371 -3.8212 -3.8212 -3.6238 -3.6238 -2.3262 -2.3262 -2.2476 -2.2476 -0.0052 -0.0052 0.1528 0.1528 1.1459 1.1459 1.1726 1.1726 6.2040 6.2040 7.0207 7.0207 7.4807 7.4807 7.5582 7.5582 8.3520 8.3520 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 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 0.3113-0.1566 ( 6009 PWs) bands (ev): -17.4306 -17.4306 -17.0127 -17.0127 -16.6552 -16.6552 -16.1853 -16.1853 -12.4028 -12.4028 -12.1195 -12.1195 -10.1336 -10.1336 -9.9132 -9.9132 -7.7386 -7.7386 -7.3366 -7.3366 -7.1102 -7.1102 -6.4054 -6.4054 -6.2058 -6.2058 -5.8715 -5.8715 -5.2898 -5.2898 -5.2759 -5.2759 -4.3693 -4.3693 -4.1499 -4.1499 -3.7503 -3.7503 -3.4694 -3.4694 -2.8980 -2.8980 -2.5761 -2.5761 0.0376 0.0376 0.0982 0.0982 1.1359 1.1359 1.3337 1.3337 5.9519 5.9519 7.1677 7.1677 7.8621 7.8621 8.7001 8.7001 8.8303 8.8303 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 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 0.3113 0.1911 ( 5993 PWs) bands (ev): -17.4447 -17.4447 -17.0891 -17.0891 -16.5559 -16.5559 -16.1597 -16.1597 -12.3622 -12.3622 -12.2105 -12.2105 -10.0605 -10.0605 -9.9749 -9.9749 -7.5050 -7.5050 -7.2376 -7.2376 -7.1934 -7.1934 -6.7363 -6.7363 -6.3223 -6.3223 -5.8757 -5.8757 -5.3510 -5.3510 -5.3267 -5.3267 -4.3907 -4.3907 -4.0829 -4.0829 -3.7457 -3.7457 -3.4285 -3.4285 -2.7855 -2.7855 -2.5350 -2.5350 0.1781 0.1781 0.2208 0.2208 0.9875 0.9875 1.4171 1.4171 6.1509 6.1509 7.2565 7.2565 7.9731 7.9731 8.0589 8.0589 9.0475 9.0475 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 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 0.3113 0.5389 ( 6016 PWs) bands (ev): -17.2920 -17.2920 -17.1126 -17.1126 -16.5032 -16.5032 -16.3678 -16.3678 -12.2536 -12.2536 -12.2485 -12.2485 -10.1634 -10.1634 -10.0738 -10.0738 -7.8248 -7.8248 -7.5744 -7.5744 -6.7148 -6.7148 -6.6973 -6.6973 -6.2024 -6.2024 -5.8068 -5.8068 -5.3335 -5.3335 -5.2584 -5.2584 -4.3824 -4.3824 -4.0409 -4.0409 -3.8359 -3.8359 -3.5002 -3.5002 -2.4302 -2.4302 -2.3280 -2.3280 0.0925 0.0925 0.2812 0.2812 1.1286 1.1286 1.3138 1.3138 6.3038 6.3038 7.3464 7.3464 7.6656 7.6656 7.6843 7.6843 8.1903 8.1903 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 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 0.3113-0.8520 ( 6005 PWs) bands (ev): -17.1265 -17.1265 -17.0483 -17.0483 -16.6514 -16.6514 -16.4979 -16.4979 -12.2890 -12.2890 -12.1186 -12.1186 -10.2980 -10.2980 -10.0780 -10.0780 -7.9124 -7.9124 -7.8815 -7.8815 -6.7345 -6.7345 -6.3250 -6.3250 -5.9631 -5.9631 -5.7997 -5.7997 -5.1932 -5.1932 -5.1907 -5.1907 -4.2540 -4.2540 -4.2517 -4.2517 -3.7331 -3.7331 -3.6634 -3.6634 -2.3224 -2.3224 -2.2787 -2.2787 0.0602 0.0602 0.0973 0.0973 1.1352 1.1352 1.3333 1.3333 6.5301 6.5301 6.8223 6.8223 6.9845 6.9845 7.8757 7.8757 8.4007 8.4007 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 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 0.3113-0.5043 ( 6004 PWs) bands (ev): -17.2695 -17.2695 -16.9382 -16.9382 -16.7370 -16.7370 -16.3856 -16.3856 -12.3631 -12.3631 -12.0539 -12.0539 -10.2623 -10.2623 -10.0017 -10.0017 -7.9880 -7.9880 -7.6669 -7.6669 -6.8510 -6.8510 -6.1511 -6.1511 -6.0049 -6.0049 -5.8647 -5.8647 -5.2203 -5.2203 -5.1439 -5.1439 -4.3789 -4.3789 -4.0901 -4.0901 -3.8449 -3.8449 -3.5934 -3.5934 -2.6135 -2.6135 -2.4084 -2.4084 -0.0973 -0.0973 0.1169 0.1169 1.1344 1.1344 1.3346 1.3346 5.9822 5.9822 6.9733 6.9733 7.5531 7.5531 8.1583 8.1583 8.4878 8.4878 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 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 0.6227-0.3132 ( 6015 PWs) bands (ev): -17.2839 -17.2839 -16.9071 -16.9071 -16.7795 -16.7795 -16.3287 -16.3287 -12.4480 -12.4480 -12.0290 -12.0290 -10.3603 -10.3603 -9.9708 -9.9708 -7.9343 -7.9343 -7.5443 -7.5443 -6.9888 -6.9888 -6.0518 -6.0518 -5.9619 -5.9619 -5.9200 -5.9200 -5.2022 -5.2022 -5.1247 -5.1247 -4.3130 -4.3130 -4.0333 -4.0333 -3.8762 -3.8762 -3.5824 -3.5824 -2.7720 -2.7720 -2.5396 -2.5396 -0.1436 -0.1436 0.0789 0.0789 1.2729 1.2729 1.4880 1.4880 5.9055 5.9055 6.6951 6.6951 7.8418 7.8418 8.5134 8.5134 8.6010 8.6010 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 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 0.6227 0.0346 ( 6021 PWs) bands (ev): -17.3561 -17.3561 -17.0445 -17.0445 -16.6145 -16.6145 -16.2299 -16.2299 -12.4227 -12.4227 -12.1505 -12.1505 -10.2616 -10.2616 -10.0008 -10.0008 -7.6402 -7.6402 -7.4371 -7.4371 -7.1317 -7.1317 -6.4800 -6.4800 -6.0328 -6.0328 -5.9700 -5.9700 -5.2798 -5.2798 -5.2402 -5.2402 -4.2983 -4.2983 -4.0142 -4.0142 -3.7876 -3.7876 -3.5354 -3.5354 -2.6962 -2.6962 -2.5414 -2.5414 0.1163 0.1163 0.1257 0.1257 1.3033 1.3033 1.4208 1.4208 6.0316 6.0316 7.4294 7.4294 7.7536 7.7536 8.0114 8.0114 8.2920 8.2920 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 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 0.6227 0.3823 ( 6028 PWs) bands (ev): -17.3122 -17.3122 -17.1747 -17.1747 -16.4364 -16.4364 -16.2855 -16.2855 -12.3358 -12.3358 -12.2806 -12.2806 -10.1673 -10.1673 -10.1380 -10.1380 -7.4640 -7.4640 -7.3362 -7.3362 -7.0754 -7.0754 -6.9219 -6.9219 -6.1469 -6.1469 -5.9872 -5.9872 -5.3055 -5.3055 -5.3031 -5.3031 -4.2758 -4.2758 -4.0941 -4.0941 -3.6938 -3.6938 -3.5319 -3.5319 -2.4658 -2.4658 -2.4024 -2.4024 0.2554 0.2554 0.2576 0.2576 1.2551 1.2551 1.4269 1.4269 6.4576 6.4576 7.1527 7.1527 7.8361 7.8361 8.0872 8.0872 8.5997 8.5997 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 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 0.6227-1.0086 ( 5984 PWs) bands (ev): -17.2296 -17.2296 -17.1468 -17.1468 -16.5080 -16.5080 -16.3552 -16.3552 -12.3601 -12.3601 -12.1991 -12.1991 -10.2958 -10.2958 -10.0846 -10.0846 -7.6682 -7.6682 -7.6125 -7.6125 -6.9612 -6.9612 -6.5678 -6.5678 -6.0883 -6.0883 -5.8780 -5.8780 -5.2881 -5.2881 -5.2407 -5.2407 -4.2122 -4.2122 -4.1768 -4.1768 -3.6617 -3.6617 -3.6175 -3.6175 -2.3974 -2.3974 -2.3850 -2.3850 0.1252 0.1252 0.2555 0.2555 1.3235 1.3235 1.3813 1.3813 6.5295 6.5295 7.0449 7.0449 7.4388 7.4388 7.8123 7.8123 8.7162 8.7162 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 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 0.6227-0.6609 ( 6011 PWs) bands (ev): -17.2265 -17.2265 -16.9442 -16.9442 -16.7489 -16.7489 -16.3758 -16.3758 -12.4171 -12.4171 -12.0549 -12.0549 -10.3849 -10.3849 -10.0140 -10.0140 -7.9164 -7.9164 -7.6678 -7.6678 -6.9366 -6.9366 -6.1391 -6.1391 -5.9543 -5.9543 -5.8455 -5.8455 -5.1971 -5.1971 -5.1394 -5.1394 -4.2959 -4.2959 -4.0820 -4.0820 -3.7843 -3.7843 -3.6380 -3.6380 -2.6002 -2.6002 -2.4642 -2.4642 -0.0481 -0.0481 0.0832 0.0832 1.2451 1.2451 1.4949 1.4949 6.2215 6.2215 6.5206 6.5206 7.6819 7.6819 7.9727 7.9727 8.6148 8.6148 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 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 = 0.3333-0.0000-0.0000 ( 5976 PWs) bands (ev): -17.4235 -17.4235 -17.2251 -17.2251 -16.4259 -16.4259 -16.2003 -16.2003 -12.3217 -12.3217 -12.2255 -12.2255 -9.9578 -9.9578 -9.9017 -9.9017 -7.4287 -7.4287 -7.4120 -7.4120 -6.9963 -6.9963 -6.7679 -6.7679 -6.3224 -6.3224 -6.0650 -6.0650 -5.3146 -5.3146 -5.3072 -5.3072 -4.2375 -4.2375 -3.9755 -3.9755 -3.8773 -3.8773 -3.5815 -3.5815 -2.8665 -2.8665 -2.6894 -2.6894 0.1523 0.1523 0.1930 0.1930 0.9770 0.9770 1.2353 1.2353 6.2488 6.2488 6.6522 6.6522 8.5663 8.5663 8.8146 8.8146 8.9069 8.9069 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 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 = 0.3333-0.0000 0.3477 ( 5993 PWs) bands (ev): -17.3408 -17.3408 -17.1708 -17.1708 -16.4818 -16.4818 -16.3093 -16.3093 -12.2857 -12.2857 -12.1972 -12.1972 -10.0318 -10.0318 -9.9916 -9.9916 -7.7682 -7.7682 -7.5878 -7.5878 -6.7783 -6.7783 -6.5190 -6.5190 -6.2206 -6.2206 -5.9726 -5.9726 -5.3012 -5.3012 -5.2729 -5.2729 -4.2891 -4.2891 -4.0070 -4.0070 -3.8848 -3.8848 -3.6045 -3.6045 -2.6545 -2.6545 -2.5241 -2.5241 0.0890 0.0890 0.1617 0.1617 1.0885 1.0885 1.1989 1.1989 6.1990 6.1990 6.7335 6.7335 8.1971 8.1971 8.3373 8.3373 8.6170 8.6170 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 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 = 0.3333-0.0000 0.6954 ( 5996 PWs) bands (ev): -17.1439 -17.1439 -17.0661 -17.0661 -16.5976 -16.5976 -16.5391 -16.5391 -12.2065 -12.2065 -12.1657 -12.1657 -10.1508 -10.1508 -10.1394 -10.1394 -7.9739 -7.9739 -7.8990 -7.8990 -6.4934 -6.4934 -6.3858 -6.3858 -6.0189 -6.0189 -5.9053 -5.9053 -5.2155 -5.2155 -5.1889 -5.1889 -4.3161 -4.3161 -4.1970 -4.1970 -3.7753 -3.7753 -3.6767 -3.6767 -2.3012 -2.3012 -2.2620 -2.2620 -0.0063 -0.0063 0.0759 0.0759 1.1910 1.1910 1.2202 1.2202 6.3865 6.3865 6.8158 6.8158 7.4662 7.4662 7.6425 7.6425 8.5262 8.5262 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 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 = 0.3333 0.3113-0.1566 ( 5997 PWs) bands (ev): -17.3601 -17.3601 -17.1735 -17.1735 -16.4820 -16.4820 -16.2695 -16.2695 -12.3361 -12.3361 -12.1950 -12.1950 -10.0715 -10.0715 -9.9618 -9.9618 -7.6875 -7.6875 -7.5260 -7.5260 -6.8493 -6.8493 -6.5106 -6.5106 -6.1879 -6.1879 -5.9988 -5.9988 -5.2769 -5.2769 -5.2606 -5.2606 -4.2253 -4.2253 -4.0071 -4.0071 -3.8553 -3.8553 -3.6075 -3.6075 -2.8174 -2.8174 -2.6594 -2.6594 0.0874 0.0874 0.1207 0.1207 1.1454 1.1454 1.2474 1.2474 6.1437 6.1437 6.6809 6.6809 8.1445 8.1445 8.6701 8.6701 8.8684 8.8684 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 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 = 0.3333 0.3113 0.1911 ( 6017 PWs) bands (ev): -17.3790 -17.3790 -17.2124 -17.2124 -16.4228 -16.4228 -16.2358 -16.2358 -12.3254 -12.3254 -12.2497 -12.2497 -10.0381 -10.0381 -9.9954 -9.9954 -7.4626 -7.4626 -7.3579 -7.3579 -7.0228 -7.0228 -6.8136 -6.8136 -6.2643 -6.2643 -6.0403 -6.0403 -5.3396 -5.3396 -5.3069 -5.3069 -4.2288 -4.2288 -3.9496 -3.9496 -3.8599 -3.8599 -3.5752 -3.5752 -2.7164 -2.7164 -2.5918 -2.5918 0.1857 0.1857 0.2147 0.2147 1.0947 1.0947 1.3092 1.3092 6.3229 6.3229 6.7959 6.7959 8.1285 8.1285 8.4710 8.4710 8.6471 8.6471 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 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 = 0.3333 0.3113 0.5389 ( 6011 PWs) bands (ev): -17.2529 -17.2529 -17.1646 -17.1646 -16.4622 -16.4622 -16.3958 -16.3958 -12.2531 -12.2531 -12.2504 -12.2504 -10.1417 -10.1417 -10.0969 -10.0969 -7.7714 -7.7714 -7.6452 -7.6452 -6.7001 -6.7001 -6.6286 -6.6286 -6.1554 -6.1554 -5.9542 -5.9542 -5.3102 -5.3102 -5.2775 -5.2775 -4.2780 -4.2780 -4.0911 -4.0911 -3.7799 -3.7799 -3.5970 -3.5970 -2.4006 -2.4006 -2.3491 -2.3491 0.1174 0.1174 0.2107 0.2107 1.2067 1.2067 1.2961 1.2961 6.5204 6.5204 7.0489 7.0489 7.5405 7.5405 7.7335 7.7335 8.6251 8.6251 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 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 = 0.3333 0.3113-0.8520 ( 5999 PWs) bands (ev): -17.1098 -17.1098 -17.0713 -17.0713 -16.6102 -16.6102 -16.5342 -16.5342 -12.2484 -12.2484 -12.1635 -12.1635 -10.2384 -10.2384 -10.1288 -10.1288 -7.9268 -7.9268 -7.9116 -7.9116 -6.5662 -6.5662 -6.3437 -6.3437 -5.9794 -5.9794 -5.9109 -5.9109 -5.1927 -5.1927 -5.1877 -5.1877 -4.2512 -4.2512 -4.2432 -4.2432 -3.7196 -3.7196 -3.6806 -3.6806 -2.3045 -2.3045 -2.2827 -2.2827 0.0221 0.0221 0.0488 0.0488 1.2255 1.2255 1.3271 1.3271 6.6886 6.6886 6.8517 6.8517 7.1123 7.1123 7.5463 7.5463 8.4773 8.4774 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 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 = 0.3333 0.3113-0.5043 ( 5990 PWs) bands (ev): -17.2150 -17.2150 -17.0707 -17.0707 -16.6002 -16.6002 -16.4459 -16.4459 -12.2911 -12.2911 -12.1375 -12.1375 -10.1888 -10.1888 -10.0593 -10.0593 -7.9396 -7.9396 -7.7922 -7.7922 -6.6216 -6.6216 -6.2545 -6.2545 -6.0302 -6.0302 -5.9231 -5.9231 -5.2038 -5.2038 -5.1644 -5.1644 -4.2820 -4.2820 -4.1298 -4.1298 -3.8009 -3.8009 -3.6626 -3.6626 -2.5670 -2.5670 -2.4649 -2.4649 -0.0424 -0.0424 0.0797 0.0797 1.1653 1.1653 1.2855 1.2855 6.1905 6.1905 6.7254 6.7254 7.5932 7.5932 7.9390 7.9390 8.6186 8.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.6227-0.3132 ( 5996 PWs) bands (ev): -17.2282 -17.2282 -17.0751 -17.0751 -16.5942 -16.5942 -16.4042 -16.4042 -12.3543 -12.3543 -12.1475 -12.1475 -10.2457 -10.2457 -10.0534 -10.0534 -7.8828 -7.8828 -7.7154 -7.7154 -6.6906 -6.6906 -6.2353 -6.2353 -5.9861 -5.9861 -5.9464 -5.9464 -5.1863 -5.1863 -5.1467 -5.1467 -4.2141 -4.2141 -4.0643 -4.0643 -3.8064 -3.8064 -3.6428 -3.6428 -2.7368 -2.7368 -2.6178 -2.6178 -0.0400 -0.0400 0.0729 0.0729 1.2635 1.2635 1.3664 1.3664 6.1991 6.1991 6.6834 6.6834 7.5103 7.5103 7.9347 7.9347 8.6628 8.6628 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 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 = 0.3333 0.6227 0.0346 ( 6017 PWs) bands (ev): -17.3000 -17.3000 -17.1555 -17.1555 -16.4861 -16.4861 -16.3051 -16.3051 -12.3595 -12.3595 -12.2242 -12.2242 -10.1885 -10.1885 -10.0589 -10.0589 -7.6312 -7.6312 -7.5544 -7.5544 -6.8869 -6.8869 -6.5622 -6.5622 -6.0764 -6.0764 -6.0134 -6.0134 -5.2857 -5.2857 -5.2580 -5.2580 -4.1815 -4.1815 -4.0095 -4.0095 -3.7799 -3.7799 -3.6201 -3.6201 -2.6586 -2.6586 -2.5752 -2.5752 0.1076 0.1076 0.1474 0.1474 1.3116 1.3116 1.3838 1.3838 6.2630 6.2630 6.8664 6.8664 8.0087 8.0088 8.1753 8.1753 8.6118 8.6119 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 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 = 0.3333 0.6227 0.3823 ( 6026 PWs) bands (ev): -17.2815 -17.2815 -17.2134 -17.2134 -16.3945 -16.3945 -16.3197 -16.3197 -12.3224 -12.3224 -12.2948 -12.2948 -10.1633 -10.1633 -10.1487 -10.1487 -7.4286 -7.4286 -7.3673 -7.3673 -6.9994 -6.9994 -6.9153 -6.9153 -6.1435 -6.1435 -6.0496 -6.0496 -5.3629 -5.3629 -5.3338 -5.3338 -4.1780 -4.1780 -4.0707 -4.0707 -3.7011 -3.7011 -3.6036 -3.6036 -2.4422 -2.4422 -2.4085 -2.4085 0.2389 0.2389 0.2480 0.2480 1.3166 1.3166 1.4018 1.4018 6.6685 6.6685 7.1782 7.1782 7.4413 7.4413 7.9065 7.9065 8.7441 8.7442 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 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 = 0.3333 0.6227-1.0086 ( 6020 PWs) bands (ev): -17.2112 -17.2112 -17.1701 -17.1701 -16.4676 -16.4676 -16.3916 -16.3916 -12.3228 -12.3228 -12.2427 -12.2427 -10.2401 -10.2401 -10.1350 -10.1350 -7.6755 -7.6755 -7.6389 -7.6389 -6.8059 -6.8059 -6.6002 -6.6002 -6.0732 -6.0732 -5.9845 -5.9845 -5.3016 -5.3016 -5.2735 -5.2735 -4.1660 -4.1660 -4.1524 -4.1524 -3.6756 -3.6756 -3.6416 -3.6416 -2.3866 -2.3866 -2.3779 -2.3779 0.1292 0.1292 0.1946 0.1946 1.3622 1.3622 1.3980 1.3980 6.7230 6.7230 7.2008 7.2008 7.2836 7.2836 7.6660 7.6660 8.4669 8.4669 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 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 = 0.3333 0.6227-0.6609 ( 5996 PWs) bands (ev): -17.1817 -17.1817 -17.0601 -17.0601 -16.6114 -16.6114 -16.4444 -16.4444 -12.3359 -12.3359 -12.1570 -12.1570 -10.2769 -10.2769 -10.0935 -10.0935 -7.8903 -7.8903 -7.7809 -7.7809 -6.6776 -6.6776 -6.2684 -6.2684 -5.9589 -5.9589 -5.9313 -5.9313 -5.1845 -5.1845 -5.1558 -5.1558 -4.2221 -4.2221 -4.1187 -4.1187 -3.7414 -3.7414 -3.6625 -3.6625 -2.5746 -2.5746 -2.5025 -2.5025 -0.0183 -0.0183 0.0657 0.0657 1.2796 1.2796 1.4157 1.4157 6.4649 6.4649 6.6452 6.6452 7.4790 7.4790 7.7089 7.7089 8.3287 8.3287 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 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 2.4244 ev ! total energy = -150.01701768 Ry Harris-Foulkes estimate = -150.01701767 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73173333 Ry hartree contribution = 71.66765831 Ry xc contribution = -55.24146628 Ry ewald contribution = -59.71147637 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H4CN.save init_run : 6.14s CPU 3.32s WALL ( 1 calls) electrons : 102.08s CPU 53.84s WALL ( 1 calls) Called by init_run: wfcinit : 5.11s CPU 2.68s WALL ( 1 calls) potinit : 0.40s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 90.08s CPU 47.49s WALL ( 8 calls) sum_band : 11.27s CPU 5.95s WALL ( 8 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 0.39s CPU 0.21s WALL ( 9 calls) mix_rho : 0.08s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.14s WALL ( 442 calls) cegterg : 88.77s CPU 46.81s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.26s WALL ( 208 calls) addusdens : 0.23s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 59.92s CPU 31.60s WALL ( 935 calls) s_psi : 2.44s CPU 1.28s WALL ( 935 calls) g_psi : 0.06s CPU 0.05s WALL ( 701 calls) cdiaghg : 21.46s CPU 11.42s WALL ( 909 calls) cegterg:over : 3.76s CPU 1.91s WALL ( 701 calls) cegterg:upda : 2.62s CPU 1.36s WALL ( 701 calls) cegterg:last : 0.76s CPU 0.43s WALL ( 208 calls) cdiaghg:chol : 1.17s CPU 0.65s WALL ( 909 calls) cdiaghg:inve : 0.70s CPU 0.41s WALL ( 909 calls) cdiaghg:para : 1.36s CPU 0.69s WALL ( 1818 calls) Called by h_psi: h_psi:vloc : 53.49s CPU 28.27s WALL ( 935 calls) h_psi:vnl : 6.24s CPU 3.24s WALL ( 935 calls) add_vuspsi : 2.94s CPU 1.53s WALL ( 935 calls) General routines calbec : 4.26s CPU 2.22s WALL ( 1143 calls) fft : 0.32s CPU 0.16s WALL ( 263 calls) ffts : 0.05s CPU 0.03s WALL ( 68 calls) fftw : 58.04s CPU 30.58s WALL ( 184180 calls) interpolate : 0.13s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 30.14s CPU 15.60s WALL ( 184511 calls) PWSCF : 1m51.09s CPU 1m 1.08s WALL This run was terminated on: 0:29:32 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=