Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:51 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 126 69 20 2642 1063 171 Max 127 70 21 2644 1078 173 Sum 4543 2515 745 95149 38609 6169 bravais-lattice index = 14 lattice parameter (alat) = 14.3525 a.u. unit-cell volume = 978.4193 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 14.352469 celldm(2)= 1.000000 celldm(3)= 0.382133 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.382133 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.616890 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1910665 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1910665 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1910665 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2907656), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5815311), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.8722967), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 1.1630622), wk = 0.0138889 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2886751 0.2907656), wk = 0.0833333 k( 8) = ( 0.0000000 0.2886751 0.5815311), wk = 0.0833333 k( 9) = ( 0.0000000 0.2886751 0.8722967), wk = 0.0833333 k( 10) = ( 0.0000000 0.2886751 1.1630622), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5773503 0.2907656), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5773503 0.5815311), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5773503 0.8722967), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5773503 1.1630622), wk = 0.0416667 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.4330127 0.2907656), wk = 0.0833333 k( 18) = ( 0.2500000 0.4330127 0.5815311), wk = 0.0833333 k( 19) = ( 0.2500000 0.4330127 0.8722967), wk = 0.0833333 k( 20) = ( 0.2500000 0.4330127 1.1630622), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0833333 k( 9) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 10) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0833333 k( 18) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0833333 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0833333 Dense grid: 95149 G-vectors FFT dimensions: ( 81, 81, 32) Smooth grid: 38609 G-vectors FFT dimensions: ( 64, 64, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 274, 76) NL pseudopotentials 0.66 Mb ( 137, 316) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2644) G-vector shells 0.01 Mb ( 1210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 274, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.73 Mb ( 316, 2, 76) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99664, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 11.2 secs total energy = -230.94572052 Ry Harris-Foulkes estimate = -233.74028916 Ry estimated scf accuracy < 3.98050159 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-03, avg # of iterations = 2.3 total cpu time spent up to now is 17.1 secs total energy = -231.92925552 Ry Harris-Foulkes estimate = -233.48778122 Ry estimated scf accuracy < 3.19568853 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.3 secs total energy = -232.55987112 Ry Harris-Foulkes estimate = -232.58043985 Ry estimated scf accuracy < 0.04561684 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 4.5 total cpu time spent up to now is 29.8 secs total energy = -232.57154336 Ry Harris-Foulkes estimate = -232.58553025 Ry estimated scf accuracy < 0.03355590 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35.4 secs total energy = -232.57808796 Ry Harris-Foulkes estimate = -232.58028462 Ry estimated scf accuracy < 0.00526339 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-06, avg # of iterations = 3.3 total cpu time spent up to now is 41.2 secs total energy = -232.57902491 Ry Harris-Foulkes estimate = -232.57906214 Ry estimated scf accuracy < 0.00008239 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.3 total cpu time spent up to now is 47.5 secs total energy = -232.57905637 Ry Harris-Foulkes estimate = -232.57905626 Ry estimated scf accuracy < 0.00000452 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-09, avg # of iterations = 2.1 total cpu time spent up to now is 52.9 secs total energy = -232.57905737 Ry Harris-Foulkes estimate = -232.57905728 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.3 total cpu time spent up to now is 59.4 secs total energy = -232.57905741 Ry Harris-Foulkes estimate = -232.57905741 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 2.2 total cpu time spent up to now is 64.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4799 PWs) bands (ev): -9.6558 -9.6558 -8.3788 -8.3788 -8.3769 -8.3769 -7.5947 -7.5947 -7.5927 -7.5927 -6.9177 -6.9177 -5.4109 -5.4109 -4.9508 -4.9508 0.5063 0.5063 0.5081 0.5081 0.6485 0.6485 1.7667 1.7667 1.7718 1.7718 3.5692 3.5692 3.5983 3.5983 3.5989 3.5989 3.8415 3.8415 4.5391 4.5391 4.5391 4.5391 4.9704 4.9704 4.9749 4.9749 4.9830 4.9830 5.2112 5.2112 5.2121 5.2121 5.7250 5.7250 7.8569 7.8569 8.0211 8.0211 8.0249 8.0249 8.0334 8.0334 8.1388 8.1388 8.6184 8.6184 8.6190 8.6190 10.5329 10.5329 10.7392 10.7392 13.2721 13.2721 13.2760 13.2760 13.5405 13.5405 13.5408 13.5408 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 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 0.2908 ( 4835 PWs) bands (ev): -9.4997 -9.4997 -8.2475 -8.2458 -8.2430 -8.2412 -7.4834 -7.4814 -7.4767 -7.4747 -6.8091 -6.8090 -5.3189 -5.3189 -4.8302 -4.8301 0.5181 0.5195 0.5794 0.5812 0.7058 0.7060 1.7558 1.7597 1.8049 1.8092 3.1495 3.1496 3.4233 3.4253 3.5764 3.5769 3.6680 3.6684 4.1629 4.1635 4.2732 4.2748 4.3042 4.3049 4.3996 4.4010 4.4841 4.4852 5.2400 5.2406 5.3038 5.3079 5.4765 5.4797 6.9755 6.9757 7.0939 7.0944 7.9768 7.9873 7.9891 7.9994 8.1384 8.1385 8.6761 8.6771 8.7011 8.7022 11.7544 11.7550 11.7865 11.7866 13.8601 13.8661 13.9011 13.9049 13.9877 13.9905 14.0184 14.0186 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 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 0.5815 ( 4794 PWs) bands (ev): -9.0445 -9.0444 -7.8714 -7.8698 -7.8611 -7.8593 -7.1762 -7.1744 -7.1613 -7.1596 -6.5522 -6.5519 -5.0518 -5.0518 -4.4961 -4.4960 0.4041 0.4045 0.5637 0.5646 0.6094 0.6099 1.4485 1.4487 1.6001 1.6007 2.1254 2.1258 2.6685 2.6694 2.8745 2.8747 2.8943 2.8952 3.4301 3.4349 3.5232 3.5279 3.8626 3.8631 4.3874 4.3884 4.4776 4.4793 4.5548 4.5551 5.2715 5.2716 5.6549 5.6588 5.7582 5.7618 6.1626 6.1633 7.8365 7.8476 7.8519 7.8635 8.1126 8.1127 8.7601 8.7611 8.7683 8.7696 12.9822 12.9858 13.1030 13.1057 13.2048 13.2069 13.2684 13.2721 13.4499 13.4499 13.5273 13.5276 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 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 0.8723 ( 4836 PWs) bands (ev): -8.3372 -8.3371 -7.3299 -7.3287 -7.3114 -7.3100 -6.7948 -6.7934 -6.7695 -6.7683 -6.4093 -6.4089 -4.6093 -4.6092 -4.0598 -4.0597 -0.1900 -0.1898 -0.1148 -0.1145 0.0053 0.0055 0.4693 0.4708 0.6489 0.6502 1.1916 1.1919 2.0819 2.0821 2.5043 2.5048 2.7512 2.7528 3.0950 3.0960 3.2416 3.2467 3.4286 3.4335 3.8775 3.8779 4.4067 4.4075 5.0106 5.0123 5.0933 5.0953 5.8661 5.8669 6.0299 6.0327 6.0445 6.0479 7.6892 7.6977 7.7205 7.7303 7.8046 7.8048 8.6695 8.6698 8.7058 8.7064 11.3826 11.3895 11.4461 11.4497 11.5937 11.6001 11.6562 11.6587 14.5855 14.5856 14.8559 14.8563 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 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 1.1631 ( 4824 PWs) bands (ev): -7.4894 -7.4891 -6.8065 -6.8060 -6.7779 -6.7770 -6.7361 -6.7357 -6.5911 -6.5906 -6.5580 -6.5579 -4.0579 -4.0578 -3.8004 -3.8004 -0.6966 -0.6963 -0.5154 -0.5152 -0.5058 -0.5056 -0.4528 -0.4516 -0.2784 -0.2775 -0.0633 -0.0629 2.1477 2.1480 2.3140 2.3148 2.8989 2.8990 3.1366 3.1373 3.2214 3.2238 3.4488 3.4508 3.5011 3.5012 3.9955 3.9957 5.6687 5.6714 5.7725 5.7749 6.0500 6.0533 6.1460 6.1485 6.3674 6.3678 7.1588 7.1591 7.8723 7.8768 7.8925 7.8996 8.3208 8.3225 8.3796 8.3838 10.3039 10.3124 10.3734 10.3798 10.5474 10.5541 10.5915 10.5962 15.1036 15.1037 15.4974 15.4983 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 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 0.2887-0.0000 ( 4806 PWs) bands (ev): -9.5241 -9.5241 -8.6494 -8.6492 -8.4722 -8.4722 -7.7371 -7.7370 -7.3898 -7.3897 -6.6673 -6.6671 -5.3413 -5.3411 -4.9550 -4.9548 -0.4419 -0.4416 0.2416 0.2417 0.9012 0.9013 2.1189 2.1190 2.2881 2.2889 3.4592 3.4594 3.6031 3.6042 3.9188 3.9206 4.0140 4.0166 4.4033 4.4039 4.4806 4.4827 4.7096 4.7102 5.0990 5.1023 5.1694 5.1721 5.4445 5.4482 5.5607 5.5648 5.8174 5.8199 7.4271 7.4275 7.5194 7.5199 7.9066 7.9074 8.0459 8.0481 8.0774 8.0831 8.1733 8.1778 8.4835 8.4838 10.7204 10.7209 11.0216 11.0220 13.1153 13.1163 13.1685 13.1688 13.5498 13.5498 13.6283 13.6292 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 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 0.2887 0.2908 ( 4817 PWs) bands (ev): -9.3697 -9.3696 -8.5097 -8.5095 -8.3366 -8.3366 -7.6142 -7.6141 -7.2823 -7.2822 -6.5828 -6.5826 -5.2360 -5.2359 -4.8371 -4.8369 -0.3289 -0.3286 0.2894 0.2896 0.9615 0.9618 2.1004 2.1019 2.2733 2.2750 3.0846 3.0855 3.4010 3.4019 3.4995 3.5004 3.8461 3.8477 3.9939 3.9952 4.1156 4.1173 4.4059 4.4075 4.6939 4.6984 4.7599 4.7629 5.0697 5.0740 5.6523 5.6537 5.8191 5.8205 6.9704 6.9708 7.0641 7.0647 7.5364 7.5375 7.6109 7.6116 8.0568 8.0571 8.3220 8.3224 8.5412 8.5414 11.8775 11.8782 12.0049 12.0053 13.6296 13.6315 13.7188 13.7197 13.9768 13.9782 14.0701 14.0716 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 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 0.2887 0.5815 ( 4824 PWs) bands (ev): -8.9202 -8.9201 -8.1098 -8.1097 -7.9505 -7.9504 -7.2797 -7.2796 -6.9962 -6.9961 -6.3910 -6.3907 -4.9356 -4.9355 -4.5116 -4.5114 -0.0885 -0.0882 0.2202 0.2206 0.8819 0.8823 1.5908 1.5914 1.8785 1.8795 2.0109 2.0118 2.5305 2.5331 2.6558 2.6584 3.0719 3.0722 3.3840 3.3868 3.6693 3.6723 4.1196 4.1206 4.3880 4.3896 4.4812 4.4823 4.6996 4.7002 5.3666 5.3668 5.9043 5.9057 5.9684 5.9697 6.1102 6.1109 7.6205 7.6208 7.7093 7.7098 8.0012 8.0013 8.4572 8.4574 8.6002 8.6004 12.8986 12.9010 13.1284 13.1316 13.1477 13.1502 13.2339 13.2388 13.6096 13.6101 13.7114 13.7124 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 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 0.2887 0.8723 ( 4823 PWs) bands (ev): -8.2256 -8.2255 -7.5212 -7.5211 -7.3899 -7.3897 -6.8680 -6.8677 -6.6670 -6.6667 -6.3023 -6.3018 -4.4881 -4.4879 -4.0881 -4.0880 -0.4803 -0.4798 -0.1152 -0.1143 0.1698 0.1707 0.4105 0.4108 0.8408 0.8411 1.5280 1.5283 1.5773 1.5777 2.3550 2.3570 2.6469 2.6492 3.0200 3.0215 3.3980 3.3996 3.6105 3.6130 3.8019 3.8024 4.3890 4.3904 4.9767 4.9770 5.2519 5.2522 5.6746 5.6755 6.2373 6.2384 6.3190 6.3198 7.4841 7.4843 7.8555 7.8588 7.8657 7.8676 8.4918 8.4922 8.5669 8.5674 11.4968 11.4992 11.6116 11.6127 11.7809 11.7831 11.9117 11.9126 14.4728 14.4736 14.5086 14.5094 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 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 0.2887 1.1631 ( 4829 PWs) bands (ev): -7.4062 -7.4060 -6.9214 -6.9213 -6.8331 -6.8328 -6.7395 -6.7392 -6.5646 -6.5628 -6.5210 -6.5194 -4.0172 -4.0171 -3.8273 -3.8272 -0.9902 -0.9897 -0.7289 -0.7286 -0.4125 -0.4123 -0.1521 -0.1516 -0.0922 -0.0918 0.3681 0.3683 1.8995 1.8999 2.2442 2.2449 2.6635 2.6656 2.9809 2.9840 3.0893 3.0907 3.3934 3.3959 3.5066 3.5083 3.9679 3.9694 5.6912 5.6914 5.8107 5.8113 6.0191 6.0199 6.2622 6.2631 6.4084 6.4086 6.9319 6.9321 7.9641 7.9644 8.1536 8.1550 8.3041 8.3046 8.4308 8.4328 10.5534 10.5566 10.6097 10.6123 10.9241 10.9259 11.0084 11.0094 14.7364 14.7375 14.8240 14.8250 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 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 = 0.0000-0.5774 0.0000 ( 4814 PWs) bands (ev): -9.1635 -9.1635 -9.1399 -9.1399 -8.5439 -8.5439 -7.7946 -7.7946 -7.1700 -7.1700 -6.5987 -6.5987 -5.1215 -5.1215 -5.0453 -5.0453 -0.9477 -0.9477 0.0607 0.0607 0.7812 0.7812 2.3249 2.3249 3.0687 3.0687 3.2264 3.2264 3.3885 3.3885 4.0760 4.0760 4.2079 4.2079 4.4082 4.4082 4.5956 4.5956 4.6846 4.6846 5.1311 5.1311 5.2938 5.2938 5.6082 5.6082 6.0446 6.0446 6.4131 6.4131 6.4141 6.4141 7.0159 7.0159 7.4461 7.4461 7.9726 7.9726 8.0507 8.0507 8.2090 8.2090 8.2180 8.2180 10.9149 10.9149 11.2186 11.2186 12.9740 12.9740 13.0724 13.0724 13.5932 13.5932 13.7395 13.7395 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 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 = 0.0000-0.5774 0.2908 ( 4826 PWs) bands (ev): -9.0137 -9.0137 -8.9916 -8.9916 -8.4068 -8.4068 -7.6694 -7.6693 -7.0712 -7.0712 -6.5233 -6.5232 -5.0137 -5.0136 -4.9274 -4.9274 -0.8027 -0.8026 0.1098 0.1098 0.8652 0.8654 2.3178 2.3179 2.9794 2.9797 2.9845 2.9854 3.1463 3.1468 3.5026 3.5028 3.7720 3.7722 3.8826 3.8835 4.2061 4.2066 4.6404 4.6411 4.7094 4.7100 4.9217 4.9221 5.2831 5.2831 6.1125 6.1132 6.4806 6.4807 6.4856 6.4858 7.0093 7.0094 7.0750 7.0754 7.2816 7.2820 7.6272 7.6272 8.2520 8.2521 8.2928 8.2930 12.0149 12.0154 12.1851 12.1855 13.5151 13.5159 13.6024 13.6031 13.8824 13.8836 14.1240 14.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5815 ( 4806 PWs) bands (ev): -8.5809 -8.5809 -8.5621 -8.5620 -8.0157 -8.0156 -7.3278 -7.3277 -6.8172 -6.8171 -6.3497 -6.3494 -4.7167 -4.7166 -4.6000 -4.5999 -0.4088 -0.4087 0.0315 0.0316 0.9035 0.9036 1.6273 1.6274 1.8688 1.8691 2.3273 2.3279 2.3942 2.3946 2.4704 2.4709 3.2812 3.2819 3.3837 3.3838 3.7348 3.7366 4.0955 4.0962 4.3472 4.3473 4.5114 4.5119 5.0088 5.0090 5.5553 5.5554 5.7327 5.7331 6.2906 6.2912 6.7658 6.7660 6.8649 6.8649 7.6309 7.6319 7.8683 7.8684 8.2228 8.2232 8.3653 8.3653 12.7490 12.7492 13.1078 13.1095 13.1418 13.1428 13.2254 13.2263 13.6960 13.6962 13.9192 13.9197 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 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 = 0.0000-0.5774 0.8723 ( 4824 PWs) bands (ev): -7.9278 -7.9277 -7.9059 -7.9057 -7.4444 -7.4443 -6.9043 -6.9042 -6.5604 -6.5602 -6.2548 -6.2544 -4.3180 -4.3178 -4.1652 -4.1650 -0.6269 -0.6269 -0.1503 -0.1502 0.3058 0.3060 0.3891 0.3892 0.9957 0.9959 1.2400 1.2401 1.7515 1.7521 2.1768 2.1784 2.5149 2.5166 3.1611 3.1617 3.4061 3.4061 3.6465 3.6470 3.8092 3.8118 4.2833 4.2863 4.8891 4.8895 5.2724 5.2729 5.6943 5.6952 6.5028 6.5031 6.7975 6.7980 7.0123 7.0126 8.0361 8.0398 8.1028 8.1059 8.1606 8.1609 8.3952 8.3954 11.5147 11.5149 11.7031 11.7032 12.0198 12.0203 12.1968 12.1986 14.2808 14.2809 14.3879 14.3886 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 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 = 0.0000-0.5774 1.1631 ( 4852 PWs) bands (ev): -7.2120 -7.2120 -7.1559 -7.1556 -6.8678 -6.8677 -6.7302 -6.7300 -6.5502 -6.5501 -6.4936 -6.4932 -3.9629 -3.9627 -3.8666 -3.8665 -1.1526 -1.1525 -0.8923 -0.8921 -0.1842 -0.1841 0.0579 0.0579 0.1329 0.1333 0.6106 0.6110 1.5709 1.5709 2.1490 2.1497 2.5954 2.5961 2.7447 2.7457 3.0256 3.0284 3.3402 3.3410 3.4185 3.4205 3.9291 3.9306 5.6710 5.6713 5.7464 5.7469 6.0721 6.0725 6.3830 6.3833 6.4956 6.4961 6.7682 6.7685 8.0575 8.0583 8.2915 8.2932 8.4461 8.4473 8.4495 8.4515 10.7250 10.7254 10.7661 10.7665 11.4497 11.4504 11.5488 11.5504 14.3438 14.3440 14.4169 14.4176 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 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 0.4330-0.0000 ( 4825 PWs) bands (ev): -9.2716 -9.2715 -8.8477 -8.8476 -8.8052 -8.8051 -7.5831 -7.5829 -7.3166 -7.3165 -6.5973 -6.5972 -5.1585 -5.1584 -4.9915 -4.9914 -1.0049 -1.0048 0.2304 0.2305 0.6465 0.6467 2.3755 2.3759 2.7931 2.7938 3.2604 3.2608 3.8724 3.8756 4.0491 4.0514 4.2585 4.2610 4.3005 4.3036 4.4090 4.4104 4.6322 4.6334 5.1671 5.1688 5.2372 5.2383 5.6126 5.6133 5.9926 5.9927 6.1465 6.1471 6.6684 6.6688 7.3134 7.3138 7.5472 7.5478 7.9260 7.9286 7.9867 7.9903 8.0605 8.0621 8.1619 8.1623 10.9660 10.9667 11.1871 11.1878 13.0494 13.0500 13.1180 13.1185 13.4271 13.4279 13.8900 13.8904 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 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 0.4330 0.2908 ( 4818 PWs) bands (ev): -9.1207 -9.1206 -8.7044 -8.7043 -8.6617 -8.6616 -7.4657 -7.4656 -7.2107 -7.2107 -6.5221 -6.5220 -5.0486 -5.0485 -4.8782 -4.8780 -0.8592 -0.8591 0.2850 0.2851 0.7109 0.7112 2.4019 2.4027 2.7277 2.7282 3.0545 3.0551 3.2708 3.2721 3.6011 3.6033 3.6285 3.6310 4.0622 4.0634 4.2556 4.2573 4.4519 4.4546 4.7945 4.7995 4.9254 4.9297 5.1379 5.1392 6.0779 6.0782 6.2266 6.2270 6.6939 6.6946 7.0488 7.0497 7.1448 7.1458 7.5081 7.5086 7.7089 7.7096 8.0188 8.0190 8.2238 8.2244 12.0433 12.0444 12.1711 12.1719 13.5666 13.5680 13.6121 13.6127 13.8656 13.8666 14.0963 14.0978 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 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 0.4330 0.5815 ( 4815 PWs) bands (ev): -8.6832 -8.6831 -8.2921 -8.2920 -8.2501 -8.2499 -7.1506 -7.1504 -6.9331 -6.9330 -6.3489 -6.3486 -4.7440 -4.7439 -4.5659 -4.5657 -0.4625 -0.4624 0.1999 0.2001 0.6597 0.6599 1.8301 1.8308 1.9108 1.9123 2.2166 2.2173 2.4028 2.4039 2.5289 2.5300 3.1205 3.1222 3.4197 3.4214 3.6548 3.6559 4.1330 4.1335 4.4923 4.4928 4.6293 4.6305 4.9131 4.9140 5.4496 5.4502 5.6841 5.6849 6.3392 6.3396 6.5632 6.5638 7.1473 7.1477 7.7623 7.7624 7.8565 7.8574 8.1025 8.1029 8.2915 8.2924 12.8710 12.8722 13.0589 13.0607 13.1251 13.1278 13.2635 13.2657 13.6994 13.7001 13.8364 13.8374 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 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 0.4330 0.8723 ( 4819 PWs) bands (ev): -8.0150 -8.0149 -7.6743 -7.6742 -7.6413 -7.6410 -6.7802 -6.7800 -6.6321 -6.6320 -6.2542 -6.2538 -4.3288 -4.3286 -4.1564 -4.1562 -0.5394 -0.5391 -0.1983 -0.1978 0.0308 0.0311 0.6838 0.6846 1.0211 1.0221 1.1359 1.1367 1.7850 1.7855 2.2241 2.2267 2.4836 2.4861 3.1014 3.1023 3.3394 3.3407 3.6567 3.6570 3.9208 3.9241 4.2652 4.2686 4.8052 4.8057 5.4484 5.4488 5.6182 5.6189 6.4310 6.4310 6.7595 6.7599 7.1949 7.1953 7.9127 7.9143 8.0739 8.0750 8.2400 8.2408 8.3333 8.3341 11.6474 11.6503 11.8393 11.8436 11.8930 11.8952 12.1110 12.1123 14.2782 14.2788 14.3373 14.3379 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 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 0.4330 1.1631 ( 4822 PWs) bands (ev): -7.2560 -7.2558 -7.0229 -7.0223 -6.9973 -6.9967 -6.6712 -6.6710 -6.5855 -6.5851 -6.4773 -6.4768 -3.9587 -3.9586 -3.8707 -3.8706 -1.1206 -1.1204 -0.9537 -0.9536 -0.0856 -0.0853 0.0084 0.0089 0.1146 0.1149 0.6117 0.6121 1.5567 1.5568 2.2552 2.2561 2.4801 2.4810 2.7211 2.7225 3.0259 3.0286 3.2504 3.2531 3.6085 3.6096 3.8894 3.8909 5.4781 5.4785 5.9942 5.9943 6.0598 6.0605 6.2359 6.2362 6.5861 6.5865 6.7863 6.7867 8.1205 8.1208 8.2777 8.2782 8.3747 8.3768 8.4187 8.4200 10.8528 10.8545 10.9520 10.9545 11.2606 11.2614 11.3692 11.3699 14.3798 14.3803 14.5634 14.5637 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 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 9.2234 ev ! total energy = -232.57905741 Ry Harris-Foulkes estimate = -232.57905741 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -16.47089742 Ry hartree contribution = 49.68212727 Ry xc contribution = -84.25371720 Ry ewald contribution = -181.53657006 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Si3N4.save init_run : 5.01s CPU 2.64s WALL ( 1 calls) electrons : 110.13s CPU 59.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 2.03s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 91.56s CPU 49.07s WALL ( 10 calls) sum_band : 14.66s CPU 7.90s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.10s CPU 0.05s WALL ( 11 calls) newd : 3.99s CPU 2.20s WALL ( 11 calls) mix_rho : 0.07s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.21s WALL ( 420 calls) cegterg : 87.37s CPU 46.94s WALL ( 200 calls) Called by sum_band: sum_band:bec : 5.01s CPU 2.55s WALL ( 200 calls) addusdens : 0.88s CPU 0.60s WALL ( 10 calls) Called by *egterg: h_psi : 49.95s CPU 27.24s WALL ( 803 calls) s_psi : 7.80s CPU 3.92s WALL ( 803 calls) g_psi : 0.09s CPU 0.05s WALL ( 583 calls) cdiaghg : 23.24s CPU 12.39s WALL ( 783 calls) cegterg:over : 3.93s CPU 2.00s WALL ( 583 calls) cegterg:upda : 2.46s CPU 1.29s WALL ( 583 calls) cegterg:last : 0.83s CPU 0.47s WALL ( 200 calls) cdiaghg:chol : 1.24s CPU 0.70s WALL ( 783 calls) cdiaghg:inve : 0.86s CPU 0.45s WALL ( 783 calls) cdiaghg:para : 1.42s CPU 0.81s WALL ( 1566 calls) Called by h_psi: h_psi:vloc : 33.22s CPU 18.64s WALL ( 803 calls) h_psi:vnl : 16.56s CPU 8.53s WALL ( 803 calls) add_vuspsi : 9.93s CPU 5.06s WALL ( 803 calls) General routines calbec : 8.85s CPU 4.64s WALL ( 1003 calls) fft : 0.31s CPU 0.17s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 35.58s CPU 19.93s WALL ( 209696 calls) interpolate : 0.08s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 20.35s CPU 11.41s WALL ( 210105 calls) PWSCF : 1m57.95s CPU 1m 6.32s WALL This run was terminated on: 4:25:57 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=