Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:57 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 135 82 22 7859 3748 534 Max 136 83 23 7863 3775 539 Sum 4861 2971 803 283035 135355 19289 bravais-lattice index = 14 lattice parameter (alat) = 11.6623 a.u. unit-cell volume = 2210.6387 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.662274 celldm(2)= 1.161757 celldm(3)= 1.199645 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 1.161757 0.000000 ) a(3) = ( 0.000000 0.000000 1.199645 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.860765 -0.000000 ) b(3) = ( 0.000000 0.000000 0.833580 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 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 Mg 10.00 24.30500 Mg( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2778600), wk = 0.0555556 k( 3) = ( 0.0000000 0.2869217 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2869217 0.2778600), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2778600), wk = 0.1111111 k( 7) = ( 0.2500000 0.2869217 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2869217 0.2778600), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2778600), wk = 0.0555556 k( 11) = ( -0.5000000 0.2869217 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2869217 0.2778600), wk = 0.1111111 k( 13) = ( -0.2500000 0.2869217 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.2869217 -0.2778600), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 283035 G-vectors FFT dimensions: ( 75, 90, 90) Smooth grid: 135355 G-vectors FFT dimensions: ( 60, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.97 Mb ( 962, 134) NL pseudopotentials 2.26 Mb ( 481, 308) Each V/rho on FFT grid 0.31 Mb ( 20250) Each G-vector array 0.06 Mb ( 7863) G-vector shells 0.03 Mb ( 3919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.87 Mb ( 962, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.26 Mb ( 308, 2, 134) Arrays for rho mixing 2.47 Mb ( 20250, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 111.99774, renormalised to 112.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs total energy = -596.72097967 Ry Harris-Foulkes estimate = -599.67704396 Ry estimated scf accuracy < 4.27322537 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 3.1 total cpu time spent up to now is 32.0 secs total energy = -597.06480191 Ry Harris-Foulkes estimate = -599.29180938 Ry estimated scf accuracy < 4.62282523 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 2.1 total cpu time spent up to now is 42.7 secs total energy = -598.09722945 Ry Harris-Foulkes estimate = -598.40880650 Ry estimated scf accuracy < 0.74375421 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.7 secs total energy = -598.23717497 Ry Harris-Foulkes estimate = -598.25273016 Ry estimated scf accuracy < 0.03241606 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 4.5 total cpu time spent up to now is 67.1 secs total energy = -598.24500516 Ry Harris-Foulkes estimate = -598.24641242 Ry estimated scf accuracy < 0.00306913 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 5.1 total cpu time spent up to now is 80.2 secs total energy = -598.24571209 Ry Harris-Foulkes estimate = -598.24575380 Ry estimated scf accuracy < 0.00011231 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs total energy = -598.24573728 Ry Harris-Foulkes estimate = -598.24574206 Ry estimated scf accuracy < 0.00000975 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 3.2 total cpu time spent up to now is 104.7 secs total energy = -598.24573960 Ry Harris-Foulkes estimate = -598.24574382 Ry estimated scf accuracy < 0.00001441 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 114.8 secs total energy = -598.24574181 Ry Harris-Foulkes estimate = -598.24574180 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.9 total cpu time spent up to now is 127.0 secs total energy = -598.24574186 Ry Harris-Foulkes estimate = -598.24574187 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 138.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16899 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1450 -39.1450 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -18.0423 -18.0423 -17.8968 -17.8968 -17.8768 -17.8768 -17.8693 -17.8693 -16.7522 -16.7522 -16.5954 -16.5954 -16.5738 -16.5738 -16.5725 -16.5725 -15.9539 -15.9539 -15.8384 -15.8384 -15.8261 -15.8261 -15.7990 -15.7990 -9.6014 -9.6014 -9.4802 -9.4802 -9.4492 -9.4492 -9.4017 -9.4017 -5.5859 -5.5859 -5.4813 -5.4813 -5.0299 -5.0299 -4.7115 -4.7115 -4.6662 -4.6662 -4.1869 -4.1869 -4.1571 -4.1571 -4.1399 -4.1399 -4.1356 -4.1356 -3.7499 -3.7499 -3.6832 -3.6832 -3.6578 -3.6578 -3.3650 -3.3650 -3.3602 -3.3602 -2.8534 -2.8534 -2.8436 -2.8436 -2.8368 -2.8368 -2.6502 -2.6502 -2.4336 -2.4336 -2.2882 -2.2882 -2.2288 -2.2288 -2.0200 -2.0200 -1.7580 -1.7580 -1.7010 -1.7010 -1.4819 -1.4819 -1.0865 -1.0865 -1.0064 -1.0064 -0.8332 -0.8332 -0.1740 -0.1740 0.3260 0.3260 0.4105 0.4105 0.5572 0.5572 5.5956 5.5956 5.7168 5.7168 6.0030 6.0030 6.1840 6.1840 6.1987 6.1987 6.5724 6.5724 6.7402 6.7402 6.7977 6.7977 6.8654 6.8654 7.0360 7.0360 7.3534 7.3534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2779 ( 16922 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8453 -38.8453 -17.9995 -17.9995 -17.9125 -17.9125 -17.8890 -17.8890 -17.8790 -17.8790 -16.7297 -16.7297 -16.6509 -16.6509 -16.5881 -16.5881 -16.5871 -16.5871 -15.9055 -15.9055 -15.8477 -15.8477 -15.8056 -15.8056 -15.7924 -15.7924 -9.5671 -9.5671 -9.4795 -9.4795 -9.4677 -9.4677 -9.4641 -9.4641 -5.4820 -5.4820 -5.4279 -5.4279 -4.9037 -4.9037 -4.6993 -4.6993 -4.6003 -4.6003 -4.3336 -4.3336 -4.1419 -4.1419 -4.1169 -4.1169 -4.0243 -4.0243 -3.9038 -3.9038 -3.7625 -3.7625 -3.6417 -3.6417 -3.5316 -3.5316 -3.4663 -3.4663 -2.9721 -2.9721 -2.9414 -2.9414 -2.7333 -2.7333 -2.5126 -2.5126 -2.4718 -2.4718 -2.3642 -2.3642 -2.2084 -2.2084 -2.2053 -2.2053 -1.8624 -1.8624 -1.8514 -1.8514 -1.1075 -1.1075 -0.9154 -0.9154 -0.9030 -0.9030 -0.7656 -0.7656 0.0434 0.0434 0.3709 0.3709 0.4249 0.4249 0.4256 0.4256 5.7703 5.7703 5.9704 5.9704 6.0066 6.0066 6.0671 6.0671 6.1586 6.1586 6.5158 6.5158 6.5393 6.5393 6.6749 6.6749 6.7765 6.7765 6.9856 6.9856 7.0984 7.0985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2869-0.0000 ( 16943 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8669 -38.8669 -38.8453 -38.8453 -38.8453 -38.8453 -18.0111 -18.0111 -17.9425 -17.9425 -17.8706 -17.8706 -17.8628 -17.8628 -16.7216 -16.7216 -16.6510 -16.6510 -16.5647 -16.5647 -16.5576 -16.5576 -15.9299 -15.9299 -15.8782 -15.8782 -15.8078 -15.8078 -15.8003 -15.8003 -9.5656 -9.5656 -9.4908 -9.4908 -9.4577 -9.4577 -9.4172 -9.4172 -5.5561 -5.5561 -5.4998 -5.4998 -4.9781 -4.9781 -4.7958 -4.7958 -4.6209 -4.6209 -4.4174 -4.4174 -4.1124 -4.1124 -3.9819 -3.9819 -3.9569 -3.9569 -3.7965 -3.7965 -3.6747 -3.6747 -3.6618 -3.6618 -3.4377 -3.4377 -3.4128 -3.4128 -2.8855 -2.8855 -2.8658 -2.8658 -2.6901 -2.6901 -2.5340 -2.5340 -2.5053 -2.5053 -2.2863 -2.2863 -2.2047 -2.2047 -2.0848 -2.0848 -1.8190 -1.8190 -1.7966 -1.7966 -1.4601 -1.4601 -1.3183 -1.3183 -0.8485 -0.8485 -0.8157 -0.8157 -0.0656 -0.0656 0.1793 0.1793 0.4603 0.4603 0.5407 0.5407 5.7927 5.7927 6.0007 6.0007 6.0790 6.0790 6.1963 6.1963 6.4078 6.4078 6.5199 6.5199 6.5673 6.5673 6.7940 6.7940 6.8595 6.8595 6.9080 6.9080 7.2901 7.2904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2869 0.2779 ( 16942 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8669 -38.8669 -38.8453 -38.8453 -38.8453 -38.8453 -17.9774 -17.9774 -17.9335 -17.9335 -17.8867 -17.8867 -17.8812 -17.8812 -16.7148 -16.7148 -16.6770 -16.6770 -16.5852 -16.5852 -16.5841 -16.5841 -15.8905 -15.8905 -15.8619 -15.8619 -15.8013 -15.8013 -15.7949 -15.7949 -9.5462 -9.5462 -9.5014 -9.5014 -9.4707 -9.4707 -9.4581 -9.4581 -5.4648 -5.4648 -5.4351 -5.4351 -4.8963 -4.8963 -4.7948 -4.7948 -4.5433 -4.5433 -4.4218 -4.4218 -4.0701 -4.0701 -4.0630 -4.0630 -3.9021 -3.9021 -3.8398 -3.8398 -3.7892 -3.7892 -3.7464 -3.7464 -3.4578 -3.4578 -3.4470 -3.4470 -2.9691 -2.9691 -2.9455 -2.9455 -2.6854 -2.6854 -2.5919 -2.5919 -2.4814 -2.4814 -2.3521 -2.3521 -2.3343 -2.3343 -2.2267 -2.2267 -1.9044 -1.9044 -1.8795 -1.8795 -1.1164 -1.1164 -1.0674 -1.0674 -0.7781 -0.7781 -0.7527 -0.7527 0.1265 0.1265 0.2878 0.2878 0.4412 0.4412 0.4447 0.4447 5.8511 5.8511 5.9543 5.9543 6.1529 6.1529 6.2081 6.2081 6.3267 6.3267 6.3893 6.3893 6.4856 6.4856 6.6834 6.6834 6.7951 6.7951 6.8604 6.8604 6.9858 6.9858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 16907 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1450 -39.1450 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -18.0190 -18.0190 -17.9027 -17.9027 -17.8925 -17.8925 -17.8725 -17.8725 -16.7292 -16.7292 -16.6168 -16.6168 -16.5747 -16.5747 -16.5741 -16.5741 -15.9346 -15.9346 -15.8507 -15.8507 -15.8242 -15.8242 -15.8073 -15.8073 -9.5832 -9.5832 -9.4977 -9.4977 -9.4430 -9.4430 -9.4091 -9.4091 -5.5551 -5.5551 -5.4861 -5.4861 -5.0713 -5.0713 -4.8853 -4.8853 -4.5449 -4.5449 -4.2314 -4.2314 -4.1763 -4.1763 -4.0291 -4.0291 -4.0011 -4.0011 -3.8380 -3.8380 -3.6795 -3.6795 -3.6599 -3.6599 -3.3796 -3.3796 -3.3660 -3.3660 -2.8709 -2.8709 -2.8436 -2.8436 -2.8233 -2.8233 -2.7449 -2.7449 -2.4606 -2.4606 -2.1475 -2.1475 -2.1299 -2.1299 -1.9979 -1.9979 -1.8473 -1.8473 -1.7385 -1.7385 -1.4741 -1.4741 -1.0997 -1.0997 -1.0099 -1.0099 -0.8599 -0.8599 -0.0955 -0.0955 0.3252 0.3252 0.3844 0.3844 0.5410 0.5410 5.8018 5.8018 5.9704 5.9704 5.9793 5.9793 6.1936 6.1936 6.2000 6.2000 6.3891 6.3891 6.7070 6.7070 6.7265 6.7265 6.8835 6.8835 7.1639 7.1639 7.4289 7.4289 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2779 ( 16931 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8669 -38.8669 -38.8453 -38.8453 -38.8453 -38.8453 -17.9821 -17.9821 -17.9108 -17.9108 -17.8940 -17.8940 -17.8914 -17.8914 -16.7144 -16.7144 -16.6535 -16.6535 -16.5989 -16.5989 -16.5946 -16.5946 -15.8924 -15.8924 -15.8495 -15.8495 -15.8072 -15.8072 -15.7999 -15.7999 -9.5546 -9.5546 -9.4943 -9.4943 -9.4656 -9.4656 -9.4647 -9.4647 -5.4536 -5.4536 -5.4188 -5.4188 -4.9589 -4.9589 -4.8212 -4.8212 -4.5411 -4.5411 -4.2775 -4.2775 -4.1950 -4.1950 -4.1800 -4.1800 -3.9217 -3.9217 -3.9071 -3.9071 -3.7516 -3.7516 -3.6418 -3.6418 -3.5009 -3.5009 -3.4330 -3.4330 -2.9597 -2.9597 -2.9462 -2.9462 -2.6527 -2.6527 -2.5978 -2.5978 -2.5456 -2.5456 -2.3152 -2.3152 -2.1685 -2.1685 -2.1652 -2.1652 -1.9126 -1.9126 -1.8658 -1.8658 -1.1368 -1.1368 -0.9678 -0.9678 -0.8469 -0.8469 -0.7572 -0.7572 0.0795 0.0795 0.3319 0.3319 0.3928 0.3928 0.4527 0.4527 5.8777 5.8777 6.0050 6.0050 6.0615 6.0615 6.1999 6.1999 6.3428 6.3428 6.4348 6.4348 6.5356 6.5356 6.5625 6.5625 6.8510 6.8510 6.9568 6.9568 7.0692 7.0692 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2869-0.0000 ( 16904 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1450 -39.1450 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -17.9911 -17.9911 -17.9308 -17.9308 -17.8921 -17.8921 -17.8742 -17.8742 -16.7024 -16.7024 -16.6443 -16.6443 -16.5819 -16.5819 -16.5673 -16.5673 -15.9160 -15.9160 -15.8763 -15.8763 -15.8151 -15.8151 -15.8087 -15.8087 -9.5497 -9.5497 -9.4821 -9.4821 -9.4717 -9.4717 -9.4282 -9.4282 -5.5588 -5.5588 -5.5155 -5.5155 -5.0032 -5.0032 -4.8957 -4.8957 -4.4563 -4.4563 -4.3120 -4.3120 -4.1415 -4.1415 -4.0427 -4.0427 -3.9182 -3.9182 -3.8193 -3.8193 -3.6734 -3.6734 -3.6635 -3.6635 -3.4852 -3.4852 -3.4546 -3.4546 -2.9130 -2.9130 -2.8972 -2.8972 -2.6528 -2.6528 -2.6184 -2.6184 -2.3722 -2.3722 -2.2766 -2.2766 -2.1582 -2.1582 -2.1321 -2.1321 -1.8513 -1.8513 -1.7876 -1.7876 -1.4123 -1.4123 -1.2336 -1.2336 -0.9381 -0.9381 -0.8563 -0.8563 0.0187 0.0187 0.2532 0.2532 0.3892 0.3892 0.5012 0.5012 5.8545 5.8545 6.0347 6.0347 6.1772 6.1772 6.2755 6.2755 6.3155 6.3155 6.5355 6.5355 6.5996 6.5996 6.8055 6.8055 6.8181 6.8181 7.0343 7.0343 7.2824 7.2827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2869 0.2779 ( 16901 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -17.9631 -17.9631 -17.9258 -17.9258 -17.8967 -17.8967 -17.8909 -17.8909 -16.7026 -16.7026 -16.6728 -16.6728 -16.5979 -16.5979 -16.5938 -16.5938 -15.8813 -15.8813 -15.8601 -15.8601 -15.8043 -15.8043 -15.8007 -15.8007 -9.5359 -9.5359 -9.4984 -9.4984 -9.4788 -9.4788 -9.4639 -9.4639 -5.4802 -5.4802 -5.4430 -5.4430 -4.9075 -4.9075 -4.7992 -4.7992 -4.4982 -4.4982 -4.3933 -4.3933 -4.1703 -4.1703 -4.0643 -4.0643 -3.8818 -3.8818 -3.8559 -3.8559 -3.7487 -3.7487 -3.7028 -3.7028 -3.4724 -3.4724 -3.4621 -3.4621 -2.9587 -2.9587 -2.9449 -2.9449 -2.6463 -2.6463 -2.6361 -2.6361 -2.4830 -2.4830 -2.3707 -2.3707 -2.2656 -2.2656 -2.2318 -2.2318 -1.9179 -1.9179 -1.9023 -1.9023 -1.1110 -1.1110 -1.0122 -1.0122 -0.8267 -0.8267 -0.7609 -0.7609 0.1624 0.1624 0.3044 0.3044 0.3952 0.3952 0.4416 0.4416 5.8975 5.8975 5.9833 5.9833 6.1989 6.1989 6.2782 6.2782 6.3453 6.3453 6.4565 6.4565 6.5229 6.5229 6.7430 6.7430 6.8373 6.8373 6.8868 6.8868 6.9795 6.9795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16932 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8669 -38.8669 -38.8453 -38.8453 -38.8453 -38.8453 -17.9618 -17.9618 -17.9618 -17.9618 -17.8823 -17.8823 -17.8823 -17.8823 -16.6731 -16.6731 -16.6731 -16.6731 -16.5748 -16.5748 -16.5748 -16.5748 -15.8899 -15.8899 -15.8899 -15.8899 -15.8183 -15.8183 -15.8182 -15.8182 -9.5401 -9.5401 -9.5401 -9.5401 -9.4267 -9.4267 -9.4267 -9.4267 -5.5067 -5.5067 -5.5067 -5.5067 -5.0529 -5.0529 -5.0529 -5.0529 -4.3707 -4.3707 -4.3706 -4.3706 -4.0480 -4.0480 -4.0480 -4.0480 -3.9231 -3.9231 -3.9231 -3.9231 -3.6697 -3.6697 -3.6697 -3.6697 -3.3767 -3.3767 -3.3767 -3.3767 -2.8614 -2.8614 -2.8613 -2.8613 -2.8247 -2.8247 -2.8247 -2.8247 -2.2785 -2.2785 -2.2785 -2.2785 -2.0039 -2.0039 -2.0039 -2.0039 -1.8278 -1.8278 -1.8278 -1.8278 -1.3414 -1.3414 -1.3414 -1.3414 -0.8991 -0.8991 -0.8990 -0.8990 0.1141 0.1141 0.1141 0.1141 0.4812 0.4812 0.4812 0.4812 5.9932 5.9932 5.9932 5.9932 6.0570 6.0570 6.0570 6.0570 6.6221 6.6221 6.6221 6.6221 6.6472 6.6472 6.6472 6.6472 6.9088 6.9088 6.9089 6.9089 7.4590 7.4590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2779 ( 16936 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8669 -38.8669 -38.8453 -38.8453 -38.8453 -38.8453 -17.9406 -17.9406 -17.9406 -17.9406 -17.8977 -17.8977 -17.8976 -17.8976 -16.6781 -16.6781 -16.6781 -16.6781 -16.6054 -16.6054 -16.6054 -16.6054 -15.8651 -15.8651 -15.8650 -15.8650 -15.8083 -15.8083 -15.8083 -15.8083 -9.5249 -9.5249 -9.5247 -9.5247 -9.4653 -9.4653 -9.4652 -9.4652 -5.4156 -5.4156 -5.4141 -5.4141 -4.9660 -4.9660 -4.9653 -4.9653 -4.4024 -4.4024 -4.4024 -4.4024 -4.1911 -4.1911 -4.1900 -4.1900 -3.8960 -3.8960 -3.8949 -3.8949 -3.6762 -3.6762 -3.6746 -3.6746 -3.4394 -3.4394 -3.4369 -3.4369 -2.9456 -2.9456 -2.9444 -2.9444 -2.6425 -2.6425 -2.6416 -2.6416 -2.4533 -2.4533 -2.4528 -2.4528 -2.1243 -2.1243 -2.1231 -2.1231 -1.9026 -1.9026 -1.9020 -1.9020 -1.0971 -1.0971 -1.0970 -1.0970 -0.7695 -0.7695 -0.7684 -0.7684 0.1895 0.1895 0.1897 0.1897 0.4350 0.4350 0.4355 0.4355 5.9842 5.9842 5.9848 5.9848 6.1815 6.1815 6.1826 6.1826 6.4138 6.4138 6.4143 6.4143 6.6353 6.6353 6.6376 6.6376 6.9998 6.9999 7.0008 7.0008 7.2481 7.2495 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2869 0.0000 ( 16922 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8453 -38.8453 -17.9422 -17.9422 -17.9422 -17.9422 -17.9024 -17.9024 -17.9024 -17.9024 -16.6593 -16.6593 -16.6593 -16.6593 -16.5892 -16.5892 -16.5891 -16.5891 -15.8874 -15.8874 -15.8873 -15.8873 -15.8206 -15.8206 -15.8206 -15.8206 -9.5118 -9.5118 -9.5118 -9.5118 -9.4543 -9.4543 -9.4543 -9.4543 -5.5467 -5.5467 -5.5467 -5.5467 -4.9862 -4.9862 -4.9862 -4.9862 -4.2878 -4.2878 -4.2878 -4.2878 -4.0631 -4.0631 -4.0631 -4.0631 -3.9236 -3.9236 -3.9236 -3.9236 -3.6688 -3.6688 -3.6688 -3.6688 -3.5127 -3.5127 -3.5127 -3.5127 -2.9292 -2.9292 -2.9292 -2.9292 -2.6310 -2.6310 -2.6310 -2.6310 -2.3076 -2.3076 -2.3076 -2.3076 -2.1128 -2.1128 -2.1128 -2.1128 -1.8431 -1.8431 -1.8431 -1.8431 -1.2524 -1.2524 -1.2523 -1.2523 -0.9646 -0.9646 -0.9646 -0.9646 0.2084 0.2084 0.2084 0.2084 0.3947 0.3947 0.3947 0.3947 5.9601 5.9601 5.9601 5.9601 6.2000 6.2000 6.2000 6.2000 6.6200 6.6200 6.6200 6.6200 6.6459 6.6459 6.6459 6.6459 7.2180 7.2181 7.2449 7.2449 7.2449 7.2450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2869 0.2779 ( 16910 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -17.9293 -17.9293 -17.9293 -17.9293 -17.9078 -17.9078 -17.9078 -17.9078 -16.6774 -16.6774 -16.6774 -16.6774 -16.6091 -16.6091 -16.6091 -16.6091 -15.8645 -15.8645 -15.8645 -15.8645 -15.8077 -15.8077 -15.8077 -15.8077 -9.5117 -9.5117 -9.5117 -9.5117 -9.4771 -9.4771 -9.4770 -9.4770 -5.4742 -5.4742 -5.4736 -5.4736 -4.8634 -4.8634 -4.8628 -4.8628 -4.4121 -4.4121 -4.4118 -4.4118 -4.1479 -4.1479 -4.1477 -4.1477 -3.8882 -3.8882 -3.8880 -3.8880 -3.6743 -3.6743 -3.6737 -3.6737 -3.4882 -3.4882 -3.4867 -3.4867 -2.9447 -2.9447 -2.9442 -2.9442 -2.6069 -2.6069 -2.6069 -2.6069 -2.4835 -2.4835 -2.4835 -2.4835 -2.2048 -2.2048 -2.2041 -2.2041 -1.9312 -1.9312 -1.9309 -1.9309 -1.0357 -1.0357 -1.0355 -1.0355 -0.8177 -0.8177 -0.8170 -0.8170 0.2521 0.2521 0.2522 0.2522 0.4008 0.4008 0.4011 0.4011 6.0469 6.0469 6.0476 6.0476 6.1354 6.1354 6.1356 6.1356 6.4734 6.4734 6.4739 6.4739 6.6870 6.6870 6.6884 6.6884 6.9384 6.9384 6.9393 6.9393 7.1892 7.1898 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2869-0.0000 ( 16904 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1450 -39.1450 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -17.9911 -17.9911 -17.9308 -17.9308 -17.8921 -17.8921 -17.8742 -17.8742 -16.7024 -16.7024 -16.6444 -16.6444 -16.5819 -16.5819 -16.5673 -16.5673 -15.9160 -15.9160 -15.8763 -15.8763 -15.8151 -15.8151 -15.8087 -15.8087 -9.5497 -9.5497 -9.4821 -9.4821 -9.4718 -9.4718 -9.4282 -9.4282 -5.5588 -5.5588 -5.5155 -5.5155 -5.0032 -5.0032 -4.8957 -4.8957 -4.4563 -4.4563 -4.3120 -4.3120 -4.1415 -4.1415 -4.0426 -4.0426 -3.9182 -3.9182 -3.8193 -3.8193 -3.6734 -3.6734 -3.6635 -3.6635 -3.4852 -3.4852 -3.4546 -3.4546 -2.9131 -2.9131 -2.8972 -2.8972 -2.6529 -2.6529 -2.6184 -2.6184 -2.3722 -2.3722 -2.2766 -2.2766 -2.1582 -2.1582 -2.1321 -2.1321 -1.8513 -1.8513 -1.7876 -1.7876 -1.4123 -1.4123 -1.2336 -1.2336 -0.9381 -0.9381 -0.8563 -0.8563 0.0187 0.0187 0.2532 0.2532 0.3892 0.3892 0.5012 0.5012 5.8545 5.8545 6.0347 6.0347 6.1772 6.1772 6.2755 6.2755 6.3155 6.3155 6.5356 6.5356 6.5996 6.5996 6.8055 6.8055 6.8181 6.8181 7.0343 7.0343 7.2824 7.2825 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2869-0.2779 ( 16901 PWs) bands (ev): -72.1978 -72.1978 -72.1977 -72.1977 -39.1451 -39.1451 -39.1451 -39.1451 -38.8669 -38.8669 -38.8668 -38.8668 -38.8453 -38.8453 -38.8452 -38.8452 -17.9631 -17.9631 -17.9258 -17.9258 -17.8967 -17.8967 -17.8909 -17.8909 -16.7026 -16.7026 -16.6728 -16.6728 -16.5979 -16.5979 -16.5938 -16.5938 -15.8813 -15.8813 -15.8601 -15.8601 -15.8043 -15.8043 -15.8007 -15.8007 -9.5359 -9.5359 -9.4984 -9.4984 -9.4788 -9.4788 -9.4639 -9.4639 -5.4802 -5.4802 -5.4430 -5.4430 -4.9075 -4.9075 -4.7992 -4.7992 -4.4982 -4.4982 -4.3933 -4.3933 -4.1703 -4.1703 -4.0643 -4.0643 -3.8818 -3.8818 -3.8559 -3.8559 -3.7487 -3.7487 -3.7028 -3.7028 -3.4724 -3.4724 -3.4621 -3.4621 -2.9587 -2.9587 -2.9450 -2.9450 -2.6463 -2.6463 -2.6361 -2.6361 -2.4830 -2.4830 -2.3707 -2.3707 -2.2656 -2.2656 -2.2318 -2.2318 -1.9178 -1.9178 -1.9023 -1.9023 -1.1110 -1.1110 -1.0123 -1.0123 -0.8267 -0.8267 -0.7609 -0.7609 0.1624 0.1624 0.3044 0.3044 0.3952 0.3952 0.4415 0.4415 5.8975 5.8975 5.9833 5.9833 6.1989 6.1989 6.2782 6.2782 6.3453 6.3453 6.4565 6.4565 6.5229 6.5229 6.7430 6.7430 6.8373 6.8373 6.8868 6.8868 6.9795 6.9795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5042 ev ! total energy = -598.24574186 Ry Harris-Foulkes estimate = -598.24574186 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -488.52344810 Ry hartree contribution = 273.62144726 Ry xc contribution = -140.87684787 Ry ewald contribution = -242.46689314 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MgxC2N3x2.save init_run : 10.51s CPU 5.90s WALL ( 1 calls) electrons : 199.66s CPU 131.20s WALL ( 1 calls) Called by init_run: wfcinit : 9.14s CPU 4.96s WALL ( 1 calls) potinit : 0.31s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 164.95s CPU 112.96s WALL ( 11 calls) sum_band : 32.25s CPU 16.89s WALL ( 11 calls) v_of_rho : 0.38s CPU 0.21s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.36s CPU 0.19s WALL ( 12 calls) newd : 1.52s CPU 0.84s WALL ( 12 calls) mix_rho : 0.34s CPU 0.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.49s WALL ( 322 calls) cegterg : 158.28s CPU 109.42s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.28s CPU 0.65s WALL ( 154 calls) addusdens : 1.25s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 106.82s CPU 65.26s WALL ( 658 calls) s_psi : 9.92s CPU 6.85s WALL ( 658 calls) g_psi : 0.30s CPU 0.22s WALL ( 490 calls) cdiaghg : 20.14s CPU 19.15s WALL ( 644 calls) cegterg:over : 6.91s CPU 6.92s WALL ( 490 calls) cegterg:upda : 8.80s CPU 6.67s WALL ( 490 calls) cegterg:last : 2.14s CPU 2.17s WALL ( 154 calls) cdiaghg:chol : 1.22s CPU 1.18s WALL ( 644 calls) cdiaghg:inve : 0.88s CPU 0.86s WALL ( 644 calls) cdiaghg:para : 1.56s CPU 1.56s WALL ( 1288 calls) Called by h_psi: h_psi:vloc : 82.68s CPU 48.88s WALL ( 658 calls) h_psi:vnl : 23.19s CPU 15.76s WALL ( 658 calls) add_vuspsi : 11.17s CPU 7.57s WALL ( 658 calls) General routines calbec : 18.94s CPU 11.72s WALL ( 812 calls) fft : 0.76s CPU 0.42s WALL ( 356 calls) ffts : 0.08s CPU 0.05s WALL ( 92 calls) fftw : 93.44s CPU 53.53s WALL ( 269916 calls) interpolate : 0.26s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 37.94s CPU 24.04s WALL ( 270364 calls) PWSCF : 3m35.99s CPU 2m26.12s WALL This run was terminated on: 18:53:23 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=