Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:35 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 37 21 6 2175 917 148 Max 38 22 7 2184 942 157 Sum 1353 773 229 78507 33385 5479 bravais-lattice index = 14 lattice parameter (alat) = 7.2225 a.u. unit-cell volume = 792.8460 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 7.222533 celldm(2)= 1.005233 celldm(3)= 2.093407 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 1.005233 0.000000 ) a(3) = ( 0.000000 0.000000 2.093407 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.994794 -0.000000 ) b(3) = ( 0.000000 0.000000 0.477690 ) 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 [1,0,0] 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0467033 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0467033 ) 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1592301), wk = 0.0185185 k( 3) = ( 0.0000000 0.1657991 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1657991 0.1592301), wk = 0.0370370 k( 5) = ( 0.0000000 0.3315981 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3315981 0.1592301), wk = 0.0370370 k( 7) = ( 0.0000000 -0.4973972 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.4973972 0.1592301), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.1592301), wk = 0.0370370 k( 11) = ( 0.1666667 0.1657991 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1657991 0.1592301), wk = 0.0740741 k( 13) = ( 0.1666667 0.3315981 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3315981 0.1592301), wk = 0.0740741 k( 15) = ( 0.1666667 -0.4973972 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4973972 0.1592301), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.0000000 0.1592301), wk = 0.0370370 k( 19) = ( 0.3333333 0.1657991 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1657991 0.1592301), wk = 0.0740741 k( 21) = ( 0.3333333 0.3315981 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3315981 0.1592301), wk = 0.0740741 k( 23) = ( 0.3333333 -0.4973972 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.4973972 0.1592301), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.1592301), wk = 0.0185185 k( 27) = ( -0.5000000 0.1657991 0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1657991 0.1592301), wk = 0.0370370 k( 29) = ( -0.5000000 0.3315981 0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3315981 0.1592301), wk = 0.0370370 k( 31) = ( -0.5000000 -0.4973972 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.4973972 0.1592301), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 19) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 21) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 23) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 25) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185 k( 27) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 78507 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 33385 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 246, 40) NL pseudopotentials 0.17 Mb ( 123, 88) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2184) G-vector shells 0.01 Mb ( 1075) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 246, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 88, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.99927, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.1 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 = 2.4 total cpu time spent up to now is 4.7 secs total energy = -71.26442571 Ry Harris-Foulkes estimate = -72.49842157 Ry estimated scf accuracy < 1.98629009 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -71.70879956 Ry Harris-Foulkes estimate = -71.96547848 Ry estimated scf accuracy < 0.46774972 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs total energy = -71.80334504 Ry Harris-Foulkes estimate = -71.81047192 Ry estimated scf accuracy < 0.01581851 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 4.3 total cpu time spent up to now is 12.6 secs total energy = -71.80553393 Ry Harris-Foulkes estimate = -71.81056395 Ry estimated scf accuracy < 0.01096718 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -71.80789081 Ry Harris-Foulkes estimate = -71.80798992 Ry estimated scf accuracy < 0.00027779 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 2.8 total cpu time spent up to now is 17.4 secs total energy = -71.80795439 Ry Harris-Foulkes estimate = -71.80794882 Ry estimated scf accuracy < 0.00000589 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.5 total cpu time spent up to now is 19.8 secs total energy = -71.80795585 Ry Harris-Foulkes estimate = -71.80795590 Ry estimated scf accuracy < 0.00000074 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4161 PWs) bands (ev): -15.3599 -15.3599 -15.1923 -15.1923 -8.7737 -8.7737 -8.2099 -8.2099 -5.6488 -5.6488 -5.3125 -5.3125 -5.2520 -5.2520 -5.1670 -5.1670 -4.4441 -4.4441 -3.7983 -3.7983 -3.1903 -3.1903 -2.3492 -2.3492 -2.3163 -2.3163 -1.1445 -1.1445 -0.4999 -0.4999 -0.4327 -0.4327 4.9462 4.9462 5.5599 5.5599 6.2284 6.2284 6.8113 6.8113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1592 ( 4174 PWs) bands (ev): -15.3197 -15.3197 -15.2359 -15.2359 -8.6329 -8.6328 -8.3506 -8.3504 -5.6488 -5.6460 -5.5061 -5.5038 -5.0641 -5.0606 -4.9916 -4.9899 -4.5172 -4.5168 -4.3073 -4.3057 -2.6197 -2.6174 -2.3729 -2.3721 -2.0817 -2.0806 -1.2178 -1.2176 -0.8081 -0.8079 -0.5760 -0.5758 5.5423 5.5427 5.7527 5.7533 6.0813 6.0813 6.4557 6.4564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1658-0.0000 ( 4172 PWs) bands (ev): -15.3081 -15.3080 -15.1544 -15.1544 -8.6002 -8.6002 -8.3456 -8.3454 -5.6269 -5.6250 -5.5744 -5.5701 -5.1130 -5.1088 -5.0694 -5.0667 -4.8034 -4.8020 -4.1045 -4.1036 -2.5163 -2.5146 -2.4572 -2.4554 -2.2857 -2.2851 -1.2874 -1.2873 -0.9130 -0.9119 -0.6558 -0.6556 5.0538 5.0539 5.7116 5.7125 6.2451 6.2463 6.5973 6.5985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1658 0.1592 ( 4174 PWs) bands (ev): -15.2710 -15.2710 -15.1942 -15.1942 -8.5197 -8.5196 -8.3916 -8.3914 -5.7018 -5.7001 -5.5175 -5.5154 -5.3985 -5.3955 -5.1708 -5.1666 -4.3828 -4.3824 -4.0766 -4.0759 -2.6377 -2.6368 -2.5277 -2.5265 -1.9422 -1.9413 -1.3313 -1.3306 -1.0824 -1.0818 -0.7649 -0.7643 5.3910 5.3914 5.6867 5.6875 6.3358 6.3383 6.5687 6.5703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.0000 ( 4188 PWs) bands (ev): -15.1992 -15.1992 -15.0761 -15.0761 -8.6327 -8.6326 -8.1446 -8.1445 -6.1196 -6.1180 -5.7731 -5.7715 -5.1123 -5.1099 -4.8750 -4.8707 -4.7024 -4.7023 -4.4276 -4.4249 -2.8666 -2.8649 -2.2304 -2.2297 -1.8034 -1.8030 -1.5804 -1.5791 -1.3731 -1.3724 -0.9931 -0.9929 4.3575 4.3580 5.5995 5.5999 6.3055 6.3064 6.5189 6.5192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.1592 ( 4183 PWs) bands (ev): -15.1693 -15.1693 -15.1077 -15.1077 -8.5245 -8.5243 -8.2811 -8.2810 -6.0179 -6.0171 -5.6297 -5.6275 -5.3392 -5.3349 -5.1930 -5.1920 -4.5090 -4.5057 -4.1899 -4.1877 -2.7917 -2.7907 -2.3831 -2.3823 -1.9198 -1.9192 -1.7347 -1.7339 -1.1812 -1.1809 -0.9965 -0.9958 4.6892 4.6898 5.3486 5.3494 6.3382 6.3407 6.4509 6.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4974 0.0000 ( 4200 PWs) bands (ev): -15.1420 -15.1420 -15.0356 -15.0356 -8.7820 -8.7820 -7.7943 -7.7943 -6.3758 -6.3758 -6.0954 -6.0954 -5.1071 -5.1071 -4.8836 -4.8836 -4.5758 -4.5758 -4.0647 -4.0647 -3.3885 -3.3885 -2.3379 -2.3379 -1.9222 -1.9222 -1.4845 -1.4845 -1.1816 -1.1816 -1.1333 -1.1333 3.7495 3.7495 5.9954 5.9954 6.0329 6.0329 6.4785 6.4785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4974 0.1592 ( 4184 PWs) bands (ev): -15.1160 -15.1160 -15.0628 -15.0628 -8.6148 -8.6148 -8.1653 -8.1653 -5.9195 -5.9181 -5.8876 -5.8864 -5.2019 -5.1998 -5.0880 -5.0841 -4.7821 -4.7798 -4.3889 -4.3880 -2.7825 -2.7818 -2.2869 -2.2866 -2.0222 -2.0221 -1.8622 -1.8615 -1.1166 -1.1157 -1.1041 -1.1035 4.2573 4.2578 5.3494 5.3505 6.1488 6.1508 6.3663 6.3678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4161 PWs) bands (ev): -15.3012 -15.3012 -15.1480 -15.1480 -8.6067 -8.6067 -8.3919 -8.3919 -5.8265 -5.8265 -5.5618 -5.5618 -5.2037 -5.2037 -5.1748 -5.1748 -4.3897 -4.3897 -4.0635 -4.0635 -2.6276 -2.6276 -2.5354 -2.5354 -2.3668 -2.3668 -1.1011 -1.1011 -0.6471 -0.6471 -0.5135 -0.5135 4.9098 4.9098 6.0112 6.0112 6.1361 6.1361 6.3170 6.3170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1592 ( 4171 PWs) bands (ev): -15.2642 -15.2642 -15.1877 -15.1877 -8.5336 -8.5336 -8.4256 -8.4255 -5.9216 -5.9211 -5.8249 -5.8242 -5.0099 -5.0097 -4.9186 -4.9177 -4.4136 -4.4132 -4.2000 -4.1997 -2.7247 -2.7246 -2.6080 -2.6080 -1.8883 -1.8883 -1.2047 -1.2046 -0.8190 -0.8189 -0.6265 -0.6263 5.3115 5.3116 5.8743 5.8748 6.1896 6.1903 6.3242 6.3251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1658-0.0000 ( 4164 PWs) bands (ev): -15.2533 -15.2533 -15.1125 -15.1124 -8.4798 -8.4796 -8.3757 -8.3756 -5.8440 -5.8418 -5.8160 -5.8157 -5.1971 -5.1952 -4.9589 -4.9584 -4.6569 -4.6555 -4.2552 -4.2544 -2.6130 -2.6124 -2.4686 -2.4685 -2.2291 -2.2277 -1.3202 -1.3200 -0.9216 -0.9208 -0.7528 -0.7527 5.1559 5.1561 5.3707 5.3710 6.5343 6.5362 6.7811 6.7830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1658 0.1592 ( 4160 PWs) bands (ev): -15.2192 -15.2192 -15.1488 -15.1488 -8.4678 -8.4677 -8.3523 -8.3523 -5.9361 -5.9336 -5.7094 -5.7074 -5.3998 -5.3976 -5.1347 -5.1336 -4.3303 -4.3296 -4.1659 -4.1640 -2.7730 -2.7725 -2.4789 -2.4779 -1.9026 -1.9016 -1.3244 -1.3228 -1.1476 -1.1468 -0.8700 -0.8686 5.3930 5.3932 5.4938 5.4942 6.5924 6.5942 6.7754 6.7773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3316-0.0000 ( 4179 PWs) bands (ev): -15.1532 -15.1532 -15.0392 -15.0392 -8.5334 -8.5332 -7.9888 -7.9888 -6.0428 -6.0408 -5.9757 -5.9750 -5.3198 -5.3173 -5.1458 -5.1447 -4.6644 -4.6642 -4.3932 -4.3923 -2.8791 -2.8782 -2.4200 -2.4199 -1.8761 -1.8755 -1.6871 -1.6859 -1.4683 -1.4677 -1.0042 -1.0040 4.6099 4.6104 5.7169 5.7174 6.4464 6.4473 6.6067 6.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3316 0.1592 ( 4176 PWs) bands (ev): -15.1254 -15.1254 -15.0684 -15.0684 -8.4297 -8.4295 -8.1333 -8.1331 -5.9607 -5.9592 -5.8049 -5.8037 -5.5183 -5.5150 -5.2393 -5.2384 -4.6652 -4.6620 -4.3085 -4.3059 -2.6996 -2.6989 -2.4929 -2.4921 -2.0040 -2.0028 -1.7506 -1.7499 -1.3940 -1.3932 -1.0626 -1.0619 4.8774 4.8779 5.5102 5.5107 6.4539 6.4566 6.5870 6.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4974 0.0000 ( 4174 PWs) bands (ev): -15.1009 -15.1009 -15.0014 -15.0014 -8.6062 -8.6062 -7.6732 -7.6732 -6.2139 -6.2139 -6.0162 -6.0162 -5.4753 -5.4753 -5.3234 -5.3234 -4.5796 -4.5796 -4.3749 -4.3749 -2.9303 -2.9303 -2.3654 -2.3654 -2.1458 -2.1458 -1.7422 -1.7422 -1.4513 -1.4513 -1.1768 -1.1768 4.3647 4.3647 6.0897 6.0897 6.1688 6.1688 6.4348 6.4348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4974 0.1592 ( 4204 PWs) bands (ev): -15.0765 -15.0765 -15.0268 -15.0268 -8.4434 -8.4434 -8.0131 -8.0131 -5.8898 -5.8884 -5.8767 -5.8757 -5.4248 -5.4227 -5.3683 -5.3670 -4.7826 -4.7821 -4.5729 -4.5726 -2.6183 -2.6176 -2.4527 -2.4524 -2.2617 -2.2616 -1.9828 -1.9824 -1.2780 -1.2775 -1.1394 -1.1386 4.6534 4.6537 5.4217 5.4225 6.3184 6.3202 6.4289 6.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4194 PWs) bands (ev): -15.1769 -15.1769 -15.0561 -15.0561 -8.7649 -8.7649 -8.1725 -8.1725 -6.5393 -6.5393 -5.5725 -5.5725 -5.2746 -5.2746 -5.0113 -5.0113 -4.3887 -4.3887 -4.2667 -4.2667 -3.0844 -3.0844 -2.2992 -2.2992 -1.7633 -1.7633 -1.0107 -1.0107 -0.9669 -0.9669 -0.7510 -0.7510 4.8945 4.8945 5.2876 5.2876 6.0845 6.0846 6.1785 6.1786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1592 ( 4179 PWs) bands (ev): -15.1475 -15.1475 -15.0871 -15.0871 -8.6425 -8.6424 -8.3518 -8.3518 -6.3569 -6.3560 -5.8223 -5.8211 -5.2260 -5.2248 -4.7745 -4.7731 -4.3985 -4.3961 -4.3904 -4.3898 -2.9728 -2.9709 -2.6100 -2.6086 -1.5345 -1.5340 -1.2727 -1.2725 -0.8029 -0.8028 -0.7645 -0.7643 5.0481 5.0482 5.2762 5.2765 6.1545 6.1556 6.2394 6.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1658-0.0000 ( 4173 PWs) bands (ev): -15.1380 -15.1379 -15.0256 -15.0256 -8.6374 -8.6374 -8.0066 -8.0066 -6.4163 -6.4156 -5.9142 -5.9135 -5.1769 -5.1766 -5.0911 -5.0909 -4.5404 -4.5378 -4.4364 -4.4350 -2.9672 -2.9653 -2.5334 -2.5328 -1.8203 -1.8194 -1.3858 -1.3854 -1.0420 -1.0420 -0.9812 -0.9809 4.9336 4.9339 5.5337 5.5339 6.3851 6.3864 6.6826 6.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1658 0.1592 ( 4176 PWs) bands (ev): -15.1106 -15.1106 -15.0543 -15.0543 -8.5201 -8.5200 -8.1898 -8.1898 -6.2809 -6.2794 -5.8662 -5.8658 -5.3486 -5.3456 -5.0030 -5.0002 -4.6076 -4.6040 -4.4161 -4.4116 -2.8772 -2.8758 -2.6002 -2.5991 -1.7155 -1.7146 -1.5129 -1.5117 -1.1609 -1.1604 -0.9200 -0.9189 5.1314 5.1317 5.5440 5.5443 6.3875 6.3890 6.6620 6.6636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316-0.0000 ( 4178 PWs) bands (ev): -15.0574 -15.0574 -14.9631 -14.9631 -8.3317 -8.3316 -7.5938 -7.5938 -6.3755 -6.3748 -6.1056 -6.1039 -5.4226 -5.4217 -5.4080 -5.4061 -4.7776 -4.7770 -4.6101 -4.6094 -3.1052 -3.1048 -2.5122 -2.5114 -2.0271 -2.0266 -1.9733 -1.9722 -1.5428 -1.5427 -1.0656 -1.0656 5.3161 5.3161 5.6314 5.6315 6.3793 6.3803 6.4165 6.4165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316 0.1592 ( 4178 PWs) bands (ev): -15.0343 -15.0343 -14.9871 -14.9871 -8.2112 -8.2112 -7.8069 -7.8068 -6.3449 -6.3437 -5.8763 -5.8742 -5.6249 -5.6232 -5.2830 -5.2800 -4.9657 -4.9645 -4.5371 -4.5362 -2.8813 -2.8810 -2.6068 -2.6057 -2.0704 -2.0693 -1.9129 -1.9116 -1.6363 -1.6356 -1.1727 -1.1718 5.3000 5.3002 5.7591 5.7597 6.3969 6.3993 6.6058 6.6094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4974 0.0000 ( 4182 PWs) bands (ev): -15.0157 -15.0157 -14.9310 -14.9310 -8.1338 -8.1338 -7.3657 -7.3657 -6.2754 -6.2754 -6.0701 -6.0701 -5.7854 -5.7854 -5.7308 -5.7308 -4.8137 -4.8137 -4.6685 -4.6685 -3.1323 -3.1323 -2.5486 -2.5486 -2.1576 -2.1576 -2.0728 -2.0728 -1.8381 -1.8381 -1.1151 -1.1151 5.6169 5.6169 5.7164 5.7164 6.1093 6.1093 6.2017 6.2017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4974 0.1592 ( 4182 PWs) bands (ev): -14.9949 -14.9949 -14.9526 -14.9526 -7.9843 -7.9843 -7.6137 -7.6137 -6.2673 -6.2670 -6.1357 -6.1354 -5.6628 -5.6622 -5.6021 -5.6016 -4.7967 -4.7965 -4.7764 -4.7763 -2.9286 -2.9281 -2.5812 -2.5810 -2.2667 -2.2666 -2.1803 -2.1792 -1.6649 -1.6644 -1.3294 -1.3291 5.4865 5.4865 5.5779 5.5779 6.4200 6.4210 6.4699 6.4701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4196 PWs) bands (ev): -15.1109 -15.1109 -15.0081 -15.0081 -8.9537 -8.9537 -7.8468 -7.8468 -6.8283 -6.8283 -5.9788 -5.9788 -5.0345 -5.0345 -4.9249 -4.9249 -4.4223 -4.4223 -4.1947 -4.1947 -3.4538 -3.4538 -2.2261 -2.2261 -1.3575 -1.3575 -1.1425 -1.1425 -0.9606 -0.9606 -0.9095 -0.9095 4.3151 4.3151 5.6122 5.6122 5.8016 5.8016 6.0304 6.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1592 ( 4180 PWs) bands (ev): -15.0858 -15.0858 -15.0344 -15.0344 -8.7779 -8.7778 -8.2924 -8.2921 -6.3387 -6.3361 -5.6454 -5.6423 -5.6036 -5.6006 -4.7797 -4.7745 -4.5402 -4.5401 -4.4404 -4.4400 -3.0347 -3.0317 -2.4733 -2.4715 -1.4099 -1.4089 -1.3589 -1.3583 -0.8147 -0.8142 -0.7841 -0.7838 4.6425 4.6428 5.3012 5.3016 5.9792 5.9803 6.1280 6.1299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1658 0.0000 ( 4180 PWs) bands (ev): -15.0770 -15.0770 -14.9804 -14.9804 -8.7641 -8.7641 -7.7043 -7.7042 -6.6713 -6.6708 -5.9725 -5.9721 -5.3767 -5.3744 -5.0155 -5.0155 -4.6990 -4.6938 -4.3218 -4.3204 -3.1443 -3.1416 -2.4347 -2.4343 -1.6664 -1.6658 -1.4313 -1.4308 -1.1569 -1.1564 -1.1207 -1.1200 4.8510 4.8517 5.8041 5.8041 5.9947 5.9970 6.5781 6.5786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1658 0.1592 ( 4186 PWs) bands (ev): -15.0534 -15.0534 -15.0051 -15.0051 -8.5920 -8.5919 -8.1216 -8.1214 -6.2677 -6.2648 -5.7981 -5.7945 -5.5499 -5.5477 -4.9670 -4.9626 -4.7705 -4.7677 -4.5461 -4.5453 -2.9110 -2.9088 -2.5786 -2.5770 -1.7930 -1.7924 -1.6737 -1.6735 -1.0341 -1.0335 -0.8957 -0.8954 5.0396 5.0402 5.4909 5.4916 6.1513 6.1529 6.4806 6.4824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3316 0.0000 ( 4194 PWs) bands (ev): -15.0074 -15.0074 -14.9238 -14.9238 -8.2395 -8.2395 -7.3363 -7.3363 -6.3438 -6.3416 -6.2593 -6.2582 -5.9162 -5.9141 -5.2539 -5.2528 -4.9088 -4.9078 -4.6182 -4.6171 -3.2440 -3.2439 -2.3925 -2.3914 -2.3075 -2.3070 -2.1602 -2.1591 -1.4617 -1.4613 -1.0972 -1.0971 5.4857 5.4860 5.9224 5.9254 6.1480 6.1490 6.2763 6.2799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3316 0.1592 ( 4174 PWs) bands (ev): -14.9869 -14.9868 -14.9451 -14.9450 -8.0801 -8.0800 -7.6630 -7.6628 -6.2823 -6.2798 -6.1331 -6.1310 -5.7841 -5.7811 -5.4118 -5.4083 -4.8364 -4.8359 -4.7006 -4.7003 -3.0203 -3.0203 -2.5823 -2.5811 -2.2829 -2.2822 -2.0391 -2.0383 -1.6052 -1.6043 -1.2123 -1.2117 5.6253 5.6255 5.8171 5.8189 6.3033 6.3065 6.3494 6.3509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4974 0.0000 ( 4184 PWs) bands (ev): -14.9715 -14.9715 -14.8948 -14.8948 -7.7421 -7.7421 -7.0993 -7.0993 -6.6916 -6.6916 -6.4119 -6.4119 -5.9238 -5.9238 -5.4175 -5.4175 -4.8567 -4.8567 -4.7944 -4.7944 -3.4289 -3.4289 -2.8561 -2.8561 -2.3771 -2.3771 -2.2020 -2.2020 -1.5440 -1.5440 -1.0653 -1.0653 5.2185 5.2185 5.9130 5.9130 6.0352 6.0352 6.4148 6.4148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4974 0.1592 ( 4148 PWs) bands (ev): -14.9526 -14.9526 -14.9143 -14.9143 -7.6028 -7.6027 -7.2793 -7.2791 -6.6361 -6.6355 -6.4679 -6.4672 -5.8849 -5.8842 -5.6205 -5.6198 -4.7803 -4.7803 -4.7585 -4.7583 -3.0310 -3.0306 -2.5977 -2.5969 -2.4004 -2.4001 -2.2795 -2.2779 -1.7748 -1.7739 -1.4899 -1.4899 5.6493 5.6503 6.1999 6.2013 6.2323 6.2337 6.4983 6.5013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2821 ev ! total energy = -71.80795597 Ry Harris-Foulkes estimate = -71.80795596 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.13448693 Ry hartree contribution = 19.32073530 Ry xc contribution = -28.45839477 Ry ewald contribution = -44.53580957 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BH8N.save init_run : 2.42s CPU 1.29s WALL ( 1 calls) electrons : 37.98s CPU 19.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 0.97s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 33.53s CPU 17.56s WALL ( 8 calls) sum_band : 4.04s CPU 2.14s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.08s CPU 0.04s WALL ( 9 calls) newd : 0.22s CPU 0.11s WALL ( 9 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.06s WALL ( 544 calls) cegterg : 32.91s CPU 17.23s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.15s WALL ( 256 calls) addusdens : 0.15s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 18.74s CPU 10.01s WALL ( 931 calls) s_psi : 0.78s CPU 0.42s WALL ( 931 calls) g_psi : 0.06s CPU 0.03s WALL ( 643 calls) cdiaghg : 11.06s CPU 5.61s WALL ( 899 calls) cegterg:over : 1.43s CPU 0.70s WALL ( 643 calls) cegterg:upda : 0.98s CPU 0.54s WALL ( 643 calls) cegterg:last : 0.40s CPU 0.20s WALL ( 256 calls) cdiaghg:chol : 0.54s CPU 0.31s WALL ( 899 calls) cdiaghg:inve : 0.26s CPU 0.13s WALL ( 899 calls) cdiaghg:para : 0.65s CPU 0.31s WALL ( 1798 calls) Called by h_psi: h_psi:vloc : 16.25s CPU 8.70s WALL ( 931 calls) h_psi:vnl : 2.42s CPU 1.28s WALL ( 931 calls) add_vuspsi : 1.07s CPU 0.57s WALL ( 931 calls) General routines calbec : 1.72s CPU 0.91s WALL ( 1187 calls) fft : 0.21s CPU 0.11s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 17.45s CPU 9.29s WALL ( 140676 calls) interpolate : 0.08s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 10.65s CPU 5.85s WALL ( 141007 calls) PWSCF : 42.72s CPU 23.84s WALL This run was terminated on: 1:50:59 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=