Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:29 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 62 35 10 2438 1029 158 Max 63 36 11 2441 1044 162 Sum 2251 1275 365 87809 37327 5755 bravais-lattice index = 14 lattice parameter (alat) = 9.2351 a.u. unit-cell volume = 887.1204 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 9.235091 celldm(2)= 1.020258 celldm(3)= 1.103949 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 1.020258 0.000000 ) a(3) = ( 0.000000 0.000000 1.103949 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.980144 -0.000000 ) b(3) = ( 0.000000 0.000000 0.905839 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5101289 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5519746 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5101289 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5519746 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1811677), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3623355), wk = 0.0133333 k( 4) = ( 0.0000000 0.1960289 -0.0000000), wk = 0.0133333 k( 5) = ( 0.0000000 0.1960289 0.1811677), wk = 0.0266667 k( 6) = ( 0.0000000 0.1960289 0.3623355), wk = 0.0266667 k( 7) = ( 0.0000000 0.3920578 -0.0000000), wk = 0.0133333 k( 8) = ( 0.0000000 0.3920578 0.1811677), wk = 0.0266667 k( 9) = ( 0.0000000 0.3920578 0.3623355), wk = 0.0266667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0133333 k( 11) = ( 0.1666667 -0.0000000 0.1811677), wk = 0.0266667 k( 12) = ( 0.1666667 -0.0000000 0.3623355), wk = 0.0266667 k( 13) = ( 0.1666667 0.1960289 -0.0000000), wk = 0.0266667 k( 14) = ( 0.1666667 0.1960289 0.1811677), wk = 0.0533333 k( 15) = ( 0.1666667 0.1960289 0.3623355), wk = 0.0533333 k( 16) = ( 0.1666667 0.3920578 -0.0000000), wk = 0.0266667 k( 17) = ( 0.1666667 0.3920578 0.1811677), wk = 0.0533333 k( 18) = ( 0.1666667 0.3920578 0.3623355), wk = 0.0533333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0133333 k( 20) = ( 0.3333333 -0.0000000 0.1811677), wk = 0.0266667 k( 21) = ( 0.3333333 -0.0000000 0.3623355), wk = 0.0266667 k( 22) = ( 0.3333333 0.1960289 -0.0000000), wk = 0.0266667 k( 23) = ( 0.3333333 0.1960289 0.1811677), wk = 0.0533333 k( 24) = ( 0.3333333 0.1960289 0.3623355), wk = 0.0533333 k( 25) = ( 0.3333333 0.3920578 -0.0000000), wk = 0.0266667 k( 26) = ( 0.3333333 0.3920578 0.1811677), wk = 0.0533333 k( 27) = ( 0.3333333 0.3920578 0.3623355), wk = 0.0533333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0066667 k( 29) = ( -0.5000000 0.0000000 0.1811677), wk = 0.0133333 k( 30) = ( -0.5000000 0.0000000 0.3623355), wk = 0.0133333 k( 31) = ( -0.5000000 0.1960289 0.0000000), wk = 0.0133333 k( 32) = ( -0.5000000 0.1960289 0.1811677), wk = 0.0266667 k( 33) = ( -0.5000000 0.1960289 0.3623355), wk = 0.0266667 k( 34) = ( -0.5000000 0.3920578 0.0000000), wk = 0.0133333 k( 35) = ( -0.5000000 0.3920578 0.1811677), wk = 0.0266667 k( 36) = ( -0.5000000 0.3920578 0.3623355), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0133333 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0133333 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 0.4000000 -0.0000000), wk = 0.0133333 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0266667 k( 10) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0133333 k( 11) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0266667 k( 12) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0266667 k( 13) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.1666667 0.2000000 0.2000000), wk = 0.0533333 k( 15) = ( 0.1666667 0.2000000 0.4000000), wk = 0.0533333 k( 16) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0266667 k( 17) = ( 0.1666667 0.4000000 0.2000000), wk = 0.0533333 k( 18) = ( 0.1666667 0.4000000 0.4000000), wk = 0.0533333 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0133333 k( 20) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0266667 k( 21) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0266667 k( 22) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0533333 k( 24) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0533333 k( 25) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0533333 k( 27) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0533333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0066667 k( 29) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0133333 k( 30) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0133333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0133333 k( 32) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0266667 k( 33) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0266667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0133333 k( 35) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0266667 k( 36) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0266667 Dense grid: 87809 G-vectors FFT dimensions: ( 54, 60, 60) Smooth grid: 37327 G-vectors FFT dimensions: ( 40, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 280, 36) NL pseudopotentials 0.17 Mb ( 140, 80) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2440) G-vector shells 0.01 Mb ( 1251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 280, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 80, 2, 36) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99931, renormalised to 28.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 7.4 secs total energy = -67.30848040 Ry Harris-Foulkes estimate = -68.45834905 Ry estimated scf accuracy < 1.87292745 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 2.5 total cpu time spent up to now is 11.3 secs total energy = -67.67756146 Ry Harris-Foulkes estimate = -67.95817639 Ry estimated scf accuracy < 0.49654732 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.1 total cpu time spent up to now is 14.9 secs total energy = -67.79251009 Ry Harris-Foulkes estimate = -67.80541714 Ry estimated scf accuracy < 0.02626987 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 4.5 total cpu time spent up to now is 19.3 secs total energy = -67.79803450 Ry Harris-Foulkes estimate = -67.79926113 Ry estimated scf accuracy < 0.00251163 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 3.8 total cpu time spent up to now is 23.6 secs total energy = -67.79859112 Ry Harris-Foulkes estimate = -67.79860076 Ry estimated scf accuracy < 0.00006274 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 2.5 total cpu time spent up to now is 27.4 secs total energy = -67.79860530 Ry Harris-Foulkes estimate = -67.79860428 Ry estimated scf accuracy < 0.00000156 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.8 secs total energy = -67.79860564 Ry Harris-Foulkes estimate = -67.79860554 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4617 PWs) bands (ev): -19.0051 -19.0051 -18.8890 -18.8890 -8.9612 -8.9612 -8.9170 -8.9170 -8.8828 -8.8828 -8.5129 -8.5129 -8.1734 -8.1734 -8.1144 -8.1144 -5.6102 -5.6102 -5.1043 -5.1043 -2.7513 -2.7513 -2.6199 -2.6199 -2.5550 -2.5550 -1.8137 -1.8137 3.7311 3.7311 4.3457 4.3457 6.3455 6.3455 6.8079 6.8080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1812 ( 4654 PWs) bands (ev): -18.9930 -18.9930 -18.8991 -18.8991 -9.0609 -9.0572 -8.8974 -8.8974 -8.8142 -8.8115 -8.7408 -8.7382 -8.0568 -8.0549 -7.9949 -7.9908 -5.5395 -5.5377 -5.1107 -5.1092 -2.8394 -2.8391 -2.7720 -2.7715 -2.4363 -2.4363 -1.8682 -1.8682 3.9505 3.9506 4.5231 4.5231 6.2795 6.2806 6.8790 6.8797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3623 ( 4704 PWs) bands (ev): -18.9623 -18.9623 -18.9264 -18.9264 -9.1064 -9.1028 -9.0007 -8.9969 -8.8431 -8.8417 -8.8010 -8.7991 -7.9350 -7.9316 -7.8787 -7.8744 -5.3539 -5.3511 -5.1772 -5.1745 -2.9795 -2.9788 -2.9636 -2.9627 -2.2346 -2.2346 -2.0220 -2.0220 4.3998 4.4001 4.6793 4.6795 6.5221 6.5232 6.9911 6.9912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1960-0.0000 ( 4652 PWs) bands (ev): -18.9910 -18.9910 -18.8969 -18.8969 -8.9451 -8.9451 -8.9427 -8.9427 -8.9085 -8.9085 -8.5440 -8.5440 -8.2842 -8.2842 -8.1904 -8.1904 -5.3155 -5.3155 -4.9009 -4.9009 -2.8077 -2.8077 -2.6935 -2.6935 -2.4971 -2.4971 -1.8928 -1.8928 3.7532 3.7532 4.2458 4.2458 5.5474 5.5474 6.7038 6.7038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1960 0.1812 ( 4649 PWs) bands (ev): -18.9809 -18.9809 -18.9047 -18.9047 -9.0870 -9.0841 -8.9659 -8.9654 -8.8082 -8.8061 -8.7353 -8.7337 -8.1215 -8.1201 -8.0845 -8.0815 -5.2594 -5.2582 -4.9047 -4.9034 -2.9070 -2.9067 -2.8516 -2.8511 -2.3876 -2.3875 -1.9256 -1.9256 4.0034 4.0035 4.4744 4.4745 5.6116 5.6119 6.7123 6.7124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1960 0.3623 ( 4677 PWs) bands (ev): -18.9555 -18.9555 -18.9264 -18.9264 -9.1648 -9.1623 -9.0982 -9.0962 -8.7984 -8.7982 -8.7814 -8.7800 -7.9884 -7.9859 -7.9443 -7.9412 -5.1083 -5.1062 -4.9593 -4.9571 -3.0650 -3.0644 -3.0561 -3.0553 -2.2063 -2.2063 -2.0347 -2.0347 4.5055 4.5058 4.7359 4.7361 6.0543 6.0545 6.6229 6.6232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3921-0.0000 ( 4656 PWs) bands (ev): -18.9569 -18.9569 -18.9209 -18.9209 -9.0388 -9.0388 -9.0231 -9.0231 -8.7799 -8.7799 -8.6389 -8.6389 -8.3670 -8.3670 -8.3093 -8.3093 -4.8157 -4.8157 -4.6488 -4.6488 -2.8768 -2.8768 -2.8284 -2.8284 -2.3215 -2.3215 -2.0876 -2.0876 3.7836 3.7836 3.9491 3.9491 5.2179 5.2179 5.7436 5.7436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3921 0.1812 ( 4672 PWs) bands (ev): -18.9522 -18.9522 -18.9230 -18.9230 -9.1434 -9.1424 -9.1022 -9.1022 -8.7596 -8.7586 -8.7251 -8.7244 -8.2016 -8.2011 -8.1912 -8.1903 -4.7866 -4.7862 -4.6411 -4.6405 -3.0026 -3.0025 -2.9815 -2.9812 -2.2487 -2.2486 -2.0700 -2.0699 4.0797 4.0799 4.2522 4.2523 5.3075 5.3075 5.8561 5.8561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3921 0.3623 ( 4658 PWs) bands (ev): -18.9411 -18.9411 -18.9299 -18.9299 -9.2556 -9.2548 -9.2349 -9.2345 -8.7560 -8.7559 -8.7493 -8.7488 -8.0421 -8.0413 -8.0247 -8.0236 -4.7117 -4.7110 -4.6482 -4.6473 -3.1953 -3.1950 -3.1949 -3.1947 -2.1403 -2.1402 -2.0744 -2.0744 4.6749 4.6752 4.7823 4.7823 5.6597 5.6599 6.0477 6.0480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4642 PWs) bands (ev): -18.9967 -18.9967 -18.8931 -18.8931 -9.0267 -9.0250 -8.9379 -8.9376 -8.8591 -8.8573 -8.5269 -8.5269 -8.2735 -8.2719 -7.9674 -7.9651 -5.5540 -5.5526 -5.1079 -5.1069 -2.7971 -2.7971 -2.6147 -2.6147 -2.5895 -2.5894 -1.9166 -1.9164 3.9006 3.9013 4.5497 4.5501 6.4175 6.4178 6.4833 6.4833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1812 ( 4655 PWs) bands (ev): -18.9857 -18.9857 -18.9019 -18.9019 -9.0422 -9.0383 -8.9747 -8.9731 -8.8646 -8.8637 -8.6847 -8.6808 -8.1054 -8.1031 -7.9287 -7.9268 -5.4921 -5.4901 -5.1197 -5.1181 -2.8614 -2.8612 -2.7387 -2.7385 -2.4804 -2.4803 -1.9555 -1.9554 4.1162 4.1167 4.7255 4.7257 6.2719 6.2725 6.6099 6.6104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.3623 ( 4677 PWs) bands (ev): -18.9581 -18.9581 -18.9261 -18.9261 -9.0915 -9.0881 -9.0255 -9.0222 -8.8788 -8.8764 -8.7857 -8.7828 -7.9429 -7.9418 -7.8864 -7.8851 -5.3377 -5.3352 -5.1879 -5.1856 -2.9497 -2.9493 -2.9053 -2.9049 -2.2841 -2.2840 -2.0840 -2.0840 4.5553 4.5555 4.8610 4.8615 6.4608 6.4618 6.8507 6.8516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1960-0.0000 ( 4656 PWs) bands (ev): -18.9837 -18.9837 -18.8998 -18.8998 -9.0610 -9.0598 -8.9320 -8.9304 -8.8884 -8.8882 -8.5538 -8.5538 -8.3207 -8.3194 -8.0771 -8.0754 -5.2702 -5.2692 -4.9038 -4.9030 -2.8482 -2.8482 -2.6957 -2.6957 -2.5449 -2.5448 -1.9959 -1.9957 3.8960 3.8966 4.5048 4.5048 5.7316 5.7316 6.7590 6.9629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1960 0.1812 ( 4665 PWs) bands (ev): -18.9745 -18.9745 -18.9066 -18.9066 -9.0881 -9.0856 -8.9956 -8.9926 -8.8848 -8.8831 -8.6797 -8.6768 -8.1591 -8.1561 -8.0287 -8.0266 -5.2185 -5.2171 -4.9113 -4.9100 -2.9240 -2.9238 -2.8215 -2.8212 -2.4434 -2.4433 -2.0150 -2.0148 4.1442 4.1447 4.7107 4.7109 5.7706 5.7710 6.6628 6.6635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1960 0.3623 ( 4677 PWs) bands (ev): -18.9517 -18.9517 -18.9258 -18.9258 -9.1524 -9.1508 -9.0728 -9.0721 -8.8863 -8.8853 -8.7479 -8.7459 -8.0195 -8.0174 -7.9524 -7.9506 -5.0895 -5.0876 -4.9648 -4.9629 -3.0302 -3.0299 -2.9944 -2.9940 -2.2647 -2.2646 -2.1023 -2.1023 4.6418 4.6420 4.9093 4.9098 6.1741 6.1745 6.6202 6.6207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3921-0.0000 ( 4671 PWs) bands (ev): -18.9526 -18.9526 -18.9206 -18.9206 -9.1168 -9.1165 -9.0716 -9.0711 -8.7677 -8.7677 -8.6383 -8.6383 -8.3283 -8.3279 -8.2364 -8.2358 -4.7926 -4.7923 -4.6438 -4.6435 -2.9065 -2.9065 -2.8453 -2.8453 -2.3970 -2.3969 -2.1840 -2.1840 3.9376 3.9378 4.1815 4.1817 5.5018 5.5020 6.0360 6.0360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3921 0.1812 ( 4679 PWs) bands (ev): -18.9483 -18.9483 -18.9223 -18.9223 -9.1595 -9.1581 -9.1241 -9.1226 -8.7947 -8.7937 -8.7048 -8.7031 -8.2084 -8.2049 -8.1622 -8.1592 -4.7629 -4.7623 -4.6368 -4.6363 -3.0053 -3.0052 -2.9645 -2.9642 -2.3251 -2.3249 -2.1582 -2.1580 4.2167 4.2169 4.4467 4.4470 5.5720 5.5722 6.1113 6.1113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3921 0.3623 ( 4681 PWs) bands (ev): -18.9383 -18.9383 -18.9283 -18.9283 -9.2334 -9.2328 -9.2059 -9.2056 -8.8097 -8.8086 -8.7451 -8.7437 -8.0887 -8.0865 -8.0512 -8.0492 -4.6941 -4.6933 -4.6418 -4.6410 -3.1482 -3.1478 -3.1342 -3.1338 -2.2116 -2.2115 -2.1486 -2.1485 4.7615 4.7618 4.8816 4.8819 5.8784 5.8786 6.2604 6.2608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4660 PWs) bands (ev): -18.9765 -18.9765 -18.9045 -18.9045 -9.1361 -9.1352 -8.9423 -8.9412 -8.8840 -8.8839 -8.5620 -8.5620 -8.2436 -8.2422 -7.8774 -7.8754 -5.4051 -5.4028 -5.1391 -5.1371 -2.8727 -2.8727 -2.6691 -2.6689 -2.6196 -2.6196 -2.1149 -2.1147 4.3909 4.3915 4.9210 4.9222 6.4324 6.4324 6.7230 6.7242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1812 ( 4670 PWs) bands (ev): -18.9685 -18.9685 -18.9103 -18.9102 -9.0904 -9.0899 -9.0143 -9.0127 -8.9275 -8.9262 -8.6268 -8.6227 -8.1391 -8.1355 -7.8719 -7.8701 -5.3746 -5.3725 -5.1584 -5.1567 -2.8853 -2.8852 -2.6885 -2.6884 -2.5731 -2.5730 -2.1269 -2.1267 4.5645 4.5649 5.1208 5.1216 6.1528 6.1532 6.7032 6.7046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3623 ( 4681 PWs) bands (ev): -18.9486 -18.9486 -18.9264 -18.9264 -9.0902 -9.0884 -9.0720 -9.0698 -8.9134 -8.9097 -8.7553 -8.7515 -7.9840 -7.9803 -7.8910 -7.8882 -5.3003 -5.2988 -5.2172 -5.2158 -2.8776 -2.8773 -2.8030 -2.8027 -2.3781 -2.3780 -2.2046 -2.2045 4.9087 4.9090 5.2174 5.2179 6.3416 6.3426 6.6541 6.6556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1960-0.0000 ( 4669 PWs) bands (ev): -18.9664 -18.9664 -18.9081 -18.9081 -9.1731 -9.1725 -9.0272 -9.0264 -8.8419 -8.8419 -8.5792 -8.5792 -8.2584 -8.2573 -7.9835 -7.9819 -5.1503 -5.1486 -4.9299 -4.9284 -2.9180 -2.9180 -2.7111 -2.7111 -2.6510 -2.6509 -2.1922 -2.1920 4.3898 4.3902 5.0276 5.0287 6.0724 6.0731 6.7090 7.0691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1960 0.1812 ( 4679 PWs) bands (ev): -18.9597 -18.9597 -18.9125 -18.9125 -9.1334 -9.1322 -9.0592 -9.0572 -8.9059 -8.9055 -8.6389 -8.6356 -8.1813 -8.1780 -7.9777 -7.9761 -5.1191 -5.1175 -4.9415 -4.9402 -2.9381 -2.9379 -2.7761 -2.7760 -2.5596 -2.5594 -2.1891 -2.1889 4.5920 4.5925 5.2178 5.2185 5.9620 5.9624 6.4988 6.5004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1960 0.3623 ( 4683 PWs) bands (ev): -18.9433 -18.9432 -18.9252 -18.9252 -9.1370 -9.1356 -9.0393 -9.0373 -8.9603 -8.9576 -8.7500 -8.7470 -8.0753 -8.0721 -7.9828 -7.9806 -5.0496 -5.0483 -4.9821 -4.9810 -2.9445 -2.9442 -2.8835 -2.8832 -2.3777 -2.3775 -2.2338 -2.2337 4.9542 4.9544 5.2248 5.2254 6.2880 6.2884 6.5502 6.5508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3921-0.0000 ( 4666 PWs) bands (ev): -18.9431 -18.9431 -18.9208 -18.9208 -9.2267 -9.2265 -9.1778 -9.1775 -8.7410 -8.7410 -8.6393 -8.6393 -8.2344 -8.2340 -8.1397 -8.1392 -4.7352 -4.7346 -4.6420 -4.6415 -2.9625 -2.9625 -2.8821 -2.8821 -2.5520 -2.5519 -2.3680 -2.3680 4.4881 4.4881 4.7918 4.7918 5.8822 5.8826 6.3330 6.3332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3921 0.1812 ( 4679 PWs) bands (ev): -18.9398 -18.9398 -18.9218 -18.9218 -9.2037 -9.2026 -9.1761 -9.1749 -8.7996 -8.7988 -8.6897 -8.6877 -8.2039 -8.2016 -8.1303 -8.1288 -4.7097 -4.7090 -4.6351 -4.6347 -2.9984 -2.9983 -2.9350 -2.9348 -2.4797 -2.4795 -2.3304 -2.3302 4.6866 4.6869 4.9540 4.9544 5.8978 5.8983 6.2041 6.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3921 0.3623 ( 4679 PWs) bands (ev): -18.9323 -18.9323 -18.9254 -18.9254 -9.1897 -9.1891 -9.1543 -9.1535 -8.8610 -8.8594 -8.7678 -8.7657 -8.1731 -8.1707 -8.1235 -8.1216 -4.6615 -4.6608 -4.6335 -4.6329 -3.0395 -3.0391 -3.0155 -3.0152 -2.3509 -2.3508 -2.2929 -2.2928 4.9305 4.9307 5.0227 5.0229 6.1838 6.1848 6.4179 6.4187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4680 PWs) bands (ev): -18.9628 -18.9628 -18.9139 -18.9139 -9.1786 -9.1786 -8.9950 -8.9950 -8.8513 -8.8513 -8.5854 -8.5854 -8.1988 -8.1988 -7.8627 -7.8627 -5.2489 -5.2489 -5.2281 -5.2281 -2.9066 -2.9066 -2.7148 -2.7148 -2.6258 -2.6258 -2.2102 -2.2102 4.7677 4.7677 5.0675 5.0675 6.5892 6.5897 6.9009 6.9954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1812 ( 4680 PWs) bands (ev): -18.9569 -18.9569 -18.9174 -18.9174 -9.1311 -9.1303 -9.0493 -9.0486 -8.9107 -8.9085 -8.6109 -8.6069 -8.1482 -8.1442 -7.8551 -7.8529 -5.2547 -5.2538 -5.2370 -5.2362 -2.8910 -2.8910 -2.6654 -2.6654 -2.6223 -2.6222 -2.2129 -2.2127 4.8686 4.8687 5.3338 5.3339 6.0707 6.0711 6.8579 6.8582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.3623 ( 4672 PWs) bands (ev): -18.9428 -18.9428 -18.9277 -18.9277 -9.1094 -9.1085 -9.0940 -9.0921 -8.9076 -8.9035 -8.7390 -8.7350 -8.0104 -8.0062 -7.8907 -7.8873 -5.2613 -5.2599 -5.2539 -5.2526 -2.8393 -2.8393 -2.7539 -2.7539 -2.4217 -2.4216 -2.2644 -2.2643 5.1058 5.1061 5.3708 5.3711 6.3143 6.3150 6.6694 6.6704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1960 0.0000 ( 4670 PWs) bands (ev): -18.9548 -18.9548 -18.9152 -18.9152 -9.2172 -9.2172 -9.0797 -9.0797 -8.8138 -8.8138 -8.5967 -8.5967 -8.2079 -8.2079 -7.9619 -7.9619 -5.0221 -5.0221 -5.0048 -5.0048 -2.9500 -2.9500 -2.7215 -2.7215 -2.7104 -2.7104 -2.2849 -2.2849 4.8906 4.8906 5.1827 5.1827 6.3344 6.3344 6.6610 6.6611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1960 0.1812 ( 4682 PWs) bands (ev): -18.9499 -18.9499 -18.9178 -18.9178 -9.1634 -9.1633 -9.1020 -9.1013 -8.8812 -8.8801 -8.6310 -8.6276 -8.1879 -8.1846 -7.9603 -7.9588 -5.0190 -5.0183 -5.0059 -5.0053 -2.9380 -2.9379 -2.7556 -2.7555 -2.6209 -2.6207 -2.2758 -2.2756 4.9998 4.9999 5.4689 5.4689 5.9701 5.9703 6.2976 6.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1960 0.3623 ( 4680 PWs) bands (ev): -18.9381 -18.9381 -18.9258 -18.9258 -9.1181 -9.1173 -9.0883 -9.0867 -8.9246 -8.9214 -8.7634 -8.7599 -8.1020 -8.0985 -8.0022 -7.9996 -5.0134 -5.0124 -5.0090 -5.0080 -2.8972 -2.8972 -2.8285 -2.8284 -2.4326 -2.4324 -2.2996 -2.2995 5.1306 5.1310 5.3413 5.3413 6.2783 6.2785 6.5748 6.5751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3921 0.0000 ( 4688 PWs) bands (ev): -18.9373 -18.9373 -18.9221 -18.9221 -9.2730 -9.2730 -9.2271 -9.2271 -8.7257 -8.7257 -8.6417 -8.6417 -8.1854 -8.1854 -8.1044 -8.1044 -4.6866 -4.6866 -4.6587 -4.6587 -2.9896 -2.9896 -2.9014 -2.9014 -2.6321 -2.6321 -2.4555 -2.4555 5.1661 5.1661 5.3092 5.3092 5.7262 5.7262 5.8897 5.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3921 0.1812 ( 4684 PWs) bands (ev): -18.9347 -18.9347 -18.9224 -18.9224 -9.2282 -9.2277 -9.2066 -9.2060 -8.7850 -8.7846 -8.6843 -8.6824 -8.2035 -8.2019 -8.1186 -8.1185 -4.6699 -4.6695 -4.6478 -4.6477 -2.9888 -2.9888 -2.9187 -2.9187 -2.5602 -2.5599 -2.4165 -2.4163 5.2244 5.2246 5.4552 5.4552 5.7121 5.7124 5.7525 5.7529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3921 0.3623 ( 4678 PWs) bands (ev): -18.9290 -18.9290 -18.9243 -18.9243 -9.1600 -9.1596 -9.1478 -9.1478 -8.8556 -8.8552 -8.7865 -8.7846 -8.2134 -8.2118 -8.1692 -8.1684 -4.6427 -4.6424 -4.6347 -4.6344 -2.9792 -2.9792 -2.9530 -2.9530 -2.4208 -2.4207 -2.3653 -2.3651 4.9973 4.9975 5.0517 5.0518 6.3767 6.3772 6.4081 6.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.5641 ev ! total energy = -67.79860565 Ry Harris-Foulkes estimate = -67.79860565 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.11521855 Ry hartree contribution = 30.90905533 Ry xc contribution = -26.32814392 Ry ewald contribution = -25.26429852 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BH6N.save init_run : 3.56s CPU 1.88s WALL ( 1 calls) electrons : 60.75s CPU 31.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 1.55s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 53.41s CPU 27.73s WALL ( 8 calls) sum_band : 6.88s CPU 3.61s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.09s CPU 0.05s WALL ( 9 calls) newd : 0.21s CPU 0.11s WALL ( 9 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.07s WALL ( 612 calls) cegterg : 52.65s CPU 27.34s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.16s WALL ( 288 calls) addusdens : 0.18s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 37.06s CPU 19.39s WALL ( 1166 calls) s_psi : 0.92s CPU 0.46s WALL ( 1166 calls) g_psi : 0.06s CPU 0.03s WALL ( 842 calls) cdiaghg : 13.02s CPU 6.67s WALL ( 1130 calls) cegterg:over : 1.44s CPU 0.76s WALL ( 842 calls) cegterg:upda : 1.22s CPU 0.65s WALL ( 842 calls) cegterg:last : 0.39s CPU 0.20s WALL ( 288 calls) cdiaghg:chol : 0.71s CPU 0.37s WALL ( 1130 calls) cdiaghg:inve : 0.30s CPU 0.17s WALL ( 1130 calls) cdiaghg:para : 0.70s CPU 0.36s WALL ( 2260 calls) Called by h_psi: h_psi:vloc : 34.46s CPU 18.04s WALL ( 1166 calls) h_psi:vnl : 2.52s CPU 1.31s WALL ( 1166 calls) add_vuspsi : 1.06s CPU 0.58s WALL ( 1166 calls) General routines calbec : 1.74s CPU 0.92s WALL ( 1454 calls) fft : 0.23s CPU 0.12s WALL ( 263 calls) ffts : 0.06s CPU 0.02s WALL ( 68 calls) fftw : 37.87s CPU 19.76s WALL ( 146352 calls) interpolate : 0.12s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 14.46s CPU 7.49s WALL ( 146683 calls) PWSCF : 1m 6.70s CPU 0m36.37s WALL This run was terminated on: 1:51: 5 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=