Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:46:21 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 k-point group (pool) 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 73 45 12 4337 2065 306 Max 74 46 13 4346 2094 311 Sum 2661 1631 459 156333 74763 11091 bravais-lattice index = 14 lattice parameter (alat) = 8.3677 a.u. unit-cell volume = 1219.9771 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.367707 celldm(2)= 1.233966 celldm(3)= 1.687444 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 1.233966 0.000000 ) a(3) = ( 0.000000 0.000000 1.687444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.810395 -0.000000 ) b(3) = ( 0.000000 0.000000 0.592612 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6169828 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8437218 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6169828 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8437218 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6169828 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8437218 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6169828 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8437218 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1975375), wk = 0.0333333 k( 3) = ( 0.0000000 0.2025988 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2025988 0.1975375), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4051977 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4051977 0.1975375), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1975375), wk = 0.0666667 k( 9) = ( 0.2000000 0.2025988 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2025988 0.1975375), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4051977 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4051977 0.1975375), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1975375), wk = 0.0666667 k( 15) = ( 0.4000000 0.2025988 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2025988 0.1975375), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4051977 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4051977 0.1975375), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 156333 G-vectors FFT dimensions: ( 54, 72, 90) Smooth grid: 74763 G-vectors FFT dimensions: ( 45, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 526, 106) NL pseudopotentials 1.12 Mb ( 263, 280) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4346) G-vector shells 0.02 Mb ( 2181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.40 Mb ( 526, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.91 Mb ( 280, 2, 106) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 87.99180, renormalised to 88.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 10.9 secs total energy = -607.25675525 Ry Harris-Foulkes estimate = -608.95046704 Ry estimated scf accuracy < 2.47220141 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 18.6 secs total energy = -607.87421456 Ry Harris-Foulkes estimate = -608.29972642 Ry estimated scf accuracy < 0.74814085 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.2 secs total energy = -608.07081580 Ry Harris-Foulkes estimate = -608.08949960 Ry estimated scf accuracy < 0.03735908 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 5.2 total cpu time spent up to now is 33.7 secs total energy = -608.08160353 Ry Harris-Foulkes estimate = -608.08292730 Ry estimated scf accuracy < 0.00381150 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 4.0 total cpu time spent up to now is 41.2 secs total energy = -608.08253389 Ry Harris-Foulkes estimate = -608.08258218 Ry estimated scf accuracy < 0.00026182 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.4 total cpu time spent up to now is 47.6 secs total energy = -608.08259631 Ry Harris-Foulkes estimate = -608.08260107 Ry estimated scf accuracy < 0.00001630 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.7 total cpu time spent up to now is 54.2 secs total energy = -608.08260132 Ry Harris-Foulkes estimate = -608.08260127 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-10, avg # of iterations = 2.9 total cpu time spent up to now is 61.1 secs total energy = -608.08260153 Ry Harris-Foulkes estimate = -608.08260151 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 2.6 total cpu time spent up to now is 67.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9327 PWs) bands (ev): -67.0238 -67.0238 -67.0229 -67.0229 -67.0220 -67.0220 -67.0211 -67.0211 -33.9733 -33.9733 -33.9691 -33.9691 -33.9664 -33.9664 -33.9620 -33.9620 -33.6986 -33.6986 -33.6943 -33.6943 -33.6922 -33.6922 -33.6872 -33.6872 -33.6682 -33.6682 -33.6645 -33.6645 -33.6598 -33.6598 -33.6567 -33.6567 -5.6787 -5.6787 -4.9110 -4.9110 -2.8285 -2.8285 -1.4847 -1.4847 -0.3701 -0.3701 0.0893 0.0893 0.5321 0.5321 0.8123 0.8123 1.1362 1.1362 1.3933 1.3933 1.9229 1.9229 1.9250 1.9250 2.3067 2.3067 3.1739 3.1739 3.3475 3.3475 4.7556 4.7556 4.7892 4.7892 5.0496 5.0496 5.8957 5.8957 6.0612 6.0612 6.2287 6.2287 6.2355 6.2355 6.3120 6.3120 6.4633 6.4633 6.7608 6.7608 7.2080 7.2080 7.7277 7.7277 9.6788 9.6788 10.4502 10.4502 10.4954 10.4954 10.8767 10.8767 11.0618 11.0618 12.0413 12.0413 12.0425 12.0425 13.0811 13.0811 13.3924 13.3924 14.4455 14.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1975 ( 9340 PWs) bands (ev): -67.0236 -67.0236 -67.0232 -67.0232 -67.0217 -67.0217 -67.0213 -67.0213 -33.9726 -33.9726 -33.9708 -33.9708 -33.9647 -33.9647 -33.9627 -33.9627 -33.6979 -33.6979 -33.6961 -33.6961 -33.6902 -33.6902 -33.6880 -33.6880 -33.6675 -33.6675 -33.6657 -33.6657 -33.6587 -33.6587 -33.6572 -33.6572 -5.5303 -5.5303 -5.1620 -5.1620 -2.4508 -2.4508 -1.7850 -1.7850 -0.3392 -0.3392 -0.0536 -0.0536 0.6865 0.6865 0.7938 0.7938 0.8118 0.8118 1.0890 1.0890 2.1718 2.1718 2.4411 2.4411 2.7353 2.7353 3.6196 3.6196 3.6728 3.6728 4.0223 4.0223 4.5013 4.5013 4.6645 4.6645 4.9100 4.9100 5.4812 5.4812 5.8742 5.8742 6.0038 6.0038 6.9538 6.9538 7.0196 7.0196 7.6275 7.6275 7.9088 7.9088 8.0953 8.0953 9.2255 9.2255 10.0559 10.0559 10.3972 10.3972 10.7212 10.7212 11.3346 11.3346 11.3468 11.3468 11.8693 11.8693 13.7797 13.7797 13.7959 13.7960 13.9658 13.9658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026-0.0000 ( 9325 PWs) bands (ev): -67.0237 -67.0237 -67.0230 -67.0230 -67.0219 -67.0219 -67.0213 -67.0213 -33.9727 -33.9727 -33.9698 -33.9698 -33.9657 -33.9657 -33.9627 -33.9627 -33.6980 -33.6980 -33.6950 -33.6950 -33.6915 -33.6915 -33.6880 -33.6880 -33.6676 -33.6676 -33.6650 -33.6650 -33.6592 -33.6592 -33.6571 -33.6571 -5.5445 -5.5445 -4.9813 -4.9813 -2.6731 -2.6731 -1.8155 -1.8155 -0.6476 -0.6476 -0.3605 -0.3605 0.6619 0.6619 0.7057 0.7057 0.9865 0.9865 1.2828 1.2828 2.4587 2.4587 2.4905 2.4905 2.8761 2.8761 3.3430 3.3430 3.5845 3.5845 4.3706 4.3706 4.7649 4.7649 5.0533 5.0533 5.2264 5.2264 5.9384 5.9384 6.0244 6.0244 6.2440 6.2440 6.6119 6.6119 6.6365 6.6365 7.0705 7.0705 7.5482 7.5482 8.0210 8.0210 8.4220 8.4220 10.5147 10.5147 10.6458 10.6458 11.2254 11.2254 11.3418 11.3418 12.0619 12.0619 12.3293 12.3293 12.6350 12.6350 12.8465 12.8465 13.7348 13.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2026 0.1975 ( 9339 PWs) bands (ev): -67.0235 -67.0235 -67.0233 -67.0233 -67.0217 -67.0217 -67.0214 -67.0214 -33.9722 -33.9722 -33.9708 -33.9708 -33.9647 -33.9647 -33.9632 -33.9632 -33.6975 -33.6975 -33.6961 -33.6961 -33.6903 -33.6903 -33.6886 -33.6886 -33.6671 -33.6671 -33.6658 -33.6658 -33.6586 -33.6586 -33.6575 -33.6575 -5.4225 -5.4225 -5.1441 -5.1441 -2.5084 -2.5084 -2.0835 -2.0835 -0.5405 -0.5405 -0.2296 -0.2296 0.7882 0.7882 0.7983 0.7983 0.9977 0.9977 1.0908 1.0908 2.0917 2.0917 2.6518 2.6518 3.0758 3.0758 3.5892 3.5892 3.7969 3.7969 4.0005 4.0005 4.0984 4.0984 4.8531 4.8531 5.3840 5.3840 5.9119 5.9119 6.0615 6.0615 6.4124 6.4124 6.5381 6.5381 7.0925 7.0925 7.1727 7.1727 7.8451 7.8451 7.8853 7.8853 8.5008 8.5008 9.9820 9.9820 10.2699 10.2699 11.2777 11.2777 11.5045 11.5045 11.7989 11.7989 11.8224 11.8224 12.8694 12.8694 13.5446 13.5446 13.7402 13.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4052 0.0000 ( 9342 PWs) bands (ev): -67.0234 -67.0234 -67.0234 -67.0234 -67.0216 -67.0216 -67.0216 -67.0216 -33.9713 -33.9713 -33.9713 -33.9713 -33.9642 -33.9642 -33.9642 -33.9642 -33.6966 -33.6966 -33.6966 -33.6966 -33.6898 -33.6898 -33.6898 -33.6898 -33.6663 -33.6663 -33.6663 -33.6663 -33.6581 -33.6581 -33.6581 -33.6581 -5.2328 -5.2328 -5.2328 -5.2328 -2.2886 -2.2886 -2.2886 -2.2886 -0.8291 -0.8291 -0.8291 -0.8291 0.7866 0.7866 0.7866 0.7866 0.9798 0.9798 0.9798 0.9798 2.9030 2.9030 2.9030 2.9030 3.7889 3.7889 3.7889 3.7889 3.8374 3.8374 3.8374 3.8374 4.2817 4.2817 4.2817 4.2817 5.7899 5.7899 5.7899 5.7899 6.1359 6.1359 6.1359 6.1359 7.0228 7.0228 7.0228 7.0228 7.2552 7.2552 7.2552 7.2552 7.8506 7.8506 7.8506 7.8506 10.0953 10.0953 10.0953 10.0953 11.6379 11.6379 11.6379 11.6379 12.3206 12.3206 12.3206 12.3206 12.4162 12.4162 12.4162 12.4162 14.0628 14.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4052 0.1975 ( 9338 PWs) bands (ev): -67.0234 -67.0234 -67.0234 -67.0234 -67.0216 -67.0216 -67.0216 -67.0216 -33.9712 -33.9712 -33.9712 -33.9712 -33.9642 -33.9642 -33.9642 -33.9642 -33.6966 -33.6966 -33.6966 -33.6966 -33.6898 -33.6898 -33.6898 -33.6898 -33.6663 -33.6663 -33.6663 -33.6663 -33.6581 -33.6581 -33.6581 -33.6581 -5.2163 -5.2163 -5.2163 -5.2163 -2.4782 -2.4782 -2.4782 -2.4782 -0.4780 -0.4780 -0.4780 -0.4780 0.8637 0.8637 0.8637 0.8637 0.9934 0.9934 0.9934 0.9934 2.3439 2.3439 2.3439 2.3439 3.5926 3.5926 3.5926 3.5926 3.6402 3.6402 3.6402 3.6402 5.0933 5.0933 5.0933 5.0933 6.0813 6.0813 6.0813 6.0813 6.3398 6.3398 6.3398 6.3398 6.4766 6.4766 6.4766 6.4766 7.3409 7.3409 7.3409 7.3409 7.6021 7.6021 7.6021 7.6021 10.0236 10.0236 10.0236 10.0236 11.6860 11.6860 11.6860 11.6860 12.2058 12.2058 12.2058 12.2058 12.6774 12.6774 12.6774 12.6774 13.8108 13.8108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 9335 PWs) bands (ev): -67.0236 -67.0236 -67.0228 -67.0228 -67.0222 -67.0222 -67.0213 -67.0213 -33.9726 -33.9726 -33.9685 -33.9685 -33.9671 -33.9671 -33.9628 -33.9628 -33.6981 -33.6981 -33.6941 -33.6941 -33.6927 -33.6927 -33.6881 -33.6881 -33.6671 -33.6671 -33.6637 -33.6637 -33.6603 -33.6603 -33.6573 -33.6573 -5.4579 -5.4579 -4.6958 -4.6958 -2.9846 -2.9846 -1.8851 -1.8851 -1.0234 -1.0234 -0.6819 -0.6819 0.8043 0.8043 1.1745 1.1745 1.5249 1.5249 1.6490 1.6490 1.8382 1.8382 1.9458 1.9458 2.8095 2.8095 3.2891 3.2891 3.7815 3.7815 4.0468 4.0468 5.0018 5.0018 5.0895 5.0895 5.1746 5.1746 5.4345 5.4345 6.0131 6.0131 6.1290 6.1290 6.7361 6.7361 7.0408 7.0408 7.1090 7.1090 7.2141 7.2141 7.4863 7.4863 9.0403 9.0403 10.1916 10.1916 11.4895 11.4895 11.9174 11.9174 12.0397 12.0397 12.0962 12.0962 13.3187 13.3187 13.3450 13.3450 13.4758 13.4758 13.7167 13.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1975 ( 9345 PWs) bands (ev): -67.0235 -67.0235 -67.0231 -67.0231 -67.0218 -67.0218 -67.0215 -67.0215 -33.9720 -33.9720 -33.9703 -33.9703 -33.9652 -33.9652 -33.9634 -33.9634 -33.6976 -33.6976 -33.6958 -33.6958 -33.6908 -33.6908 -33.6888 -33.6888 -33.6665 -33.6665 -33.6649 -33.6649 -33.6592 -33.6592 -33.6579 -33.6579 -5.3117 -5.3117 -4.9475 -4.9475 -2.6716 -2.6716 -2.1441 -2.1441 -0.8676 -0.8676 -0.6741 -0.6741 0.5630 0.5630 0.6511 0.6511 1.4763 1.4763 1.7061 1.7061 2.2800 2.2800 2.7461 2.7461 3.0926 3.0926 3.2623 3.2623 3.7733 3.7733 3.8533 3.8533 4.2602 4.2602 4.3168 4.3168 5.6351 5.6351 5.7061 5.7061 6.0928 6.0928 6.2491 6.2491 6.3541 6.3541 6.8204 6.8204 7.3224 7.3224 7.5241 7.5241 7.6243 7.6243 8.4532 8.4532 10.8548 10.8548 11.2387 11.2387 11.2654 11.2654 12.1012 12.1012 12.4237 12.4237 12.9586 12.9586 13.1895 13.1895 13.4776 13.4776 14.2753 14.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2026-0.0000 ( 9323 PWs) bands (ev): -67.0235 -67.0235 -67.0229 -67.0229 -67.0220 -67.0220 -67.0214 -67.0214 -33.9721 -33.9721 -33.9691 -33.9691 -33.9664 -33.9664 -33.9634 -33.9634 -33.6975 -33.6975 -33.6946 -33.6946 -33.6922 -33.6922 -33.6889 -33.6889 -33.6666 -33.6666 -33.6641 -33.6641 -33.6598 -33.6598 -33.6577 -33.6577 -5.3254 -5.3254 -4.7668 -4.7668 -2.8398 -2.8398 -2.0691 -2.0691 -0.9965 -0.9965 -0.9703 -0.9703 0.2798 0.2798 0.6378 0.6378 1.5113 1.5113 1.8444 1.8444 2.4622 2.4622 2.4992 2.4992 3.1459 3.1459 3.3469 3.3469 3.7611 3.7611 4.0418 4.0418 4.4985 4.4985 5.0553 5.0553 5.7289 5.7289 5.7589 5.7589 6.1953 6.1953 6.2701 6.2701 6.2788 6.2788 6.9585 6.9585 6.9705 6.9705 7.5591 7.5591 7.5645 7.5645 8.7147 8.7147 10.7324 10.7324 10.8551 10.8551 11.4460 11.4460 12.1559 12.1559 12.2887 12.2887 12.8244 12.8244 13.0772 13.0772 13.1739 13.1740 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2026 0.1975 ( 9334 PWs) bands (ev): -67.0234 -67.0234 -67.0231 -67.0231 -67.0218 -67.0218 -67.0215 -67.0215 -33.9716 -33.9716 -33.9702 -33.9702 -33.9653 -33.9653 -33.9639 -33.9639 -33.6971 -33.6971 -33.6957 -33.6957 -33.6910 -33.6910 -33.6894 -33.6894 -33.6661 -33.6661 -33.6649 -33.6649 -33.6591 -33.6591 -33.6581 -33.6581 -5.2053 -5.2053 -4.9299 -4.9299 -2.6655 -2.6655 -2.2869 -2.2869 -1.0574 -1.0574 -0.9031 -0.9031 0.3765 0.3765 0.8915 0.8915 1.4510 1.4510 1.6075 1.6075 2.4140 2.4140 2.7632 2.7632 3.0990 3.0990 3.4759 3.4759 3.6991 3.6991 3.9535 3.9535 4.5122 4.5122 4.7819 4.7819 5.4653 5.4653 5.7925 5.7925 6.0759 6.0759 6.3528 6.3528 6.5949 6.5949 6.9347 6.9347 7.1452 7.1452 7.3740 7.3740 7.7492 7.7492 8.4162 8.4162 10.6966 10.6966 11.1136 11.1136 11.2864 11.2864 11.8064 11.8064 12.3118 12.3118 12.6599 12.6599 13.2490 13.2490 13.5549 13.5549 13.7075 13.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4052 0.0000 ( 9324 PWs) bands (ev): -67.0232 -67.0232 -67.0232 -67.0232 -67.0217 -67.0217 -67.0217 -67.0217 -33.9706 -33.9706 -33.9706 -33.9706 -33.9649 -33.9649 -33.9649 -33.9649 -33.6961 -33.6961 -33.6960 -33.6960 -33.6908 -33.6908 -33.6905 -33.6905 -33.6654 -33.6654 -33.6652 -33.6652 -33.6588 -33.6588 -33.6587 -33.6587 -5.0172 -5.0172 -5.0172 -5.0172 -2.4738 -2.4738 -2.4737 -2.4737 -1.0874 -1.0874 -1.0872 -1.0872 0.1532 0.1532 0.1534 0.1534 1.6564 1.6564 1.6564 1.6564 2.7997 2.7997 2.7998 2.7998 3.5351 3.5351 3.5353 3.5353 4.0303 4.0303 4.0311 4.0311 4.5863 4.5863 4.5866 4.5866 5.6734 5.6734 5.6735 5.6735 6.6028 6.6028 6.6030 6.6030 7.0093 7.0093 7.0101 7.0101 7.0683 7.0683 7.0687 7.0687 7.6944 7.6944 7.6946 7.6946 10.7776 10.7776 10.7787 10.7787 11.6361 11.6361 11.6375 11.6375 12.0673 12.0673 12.0682 12.0682 13.0718 13.0718 13.0721 13.0721 13.9178 13.9183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4052 0.1975 ( 9318 PWs) bands (ev): -67.0232 -67.0232 -67.0232 -67.0232 -67.0217 -67.0217 -67.0217 -67.0217 -33.9706 -33.9706 -33.9706 -33.9706 -33.9649 -33.9649 -33.9649 -33.9649 -33.6961 -33.6961 -33.6960 -33.6960 -33.6907 -33.6907 -33.6905 -33.6905 -33.6654 -33.6654 -33.6652 -33.6652 -33.6588 -33.6588 -33.6587 -33.6587 -5.0014 -5.0014 -5.0014 -5.0014 -2.5701 -2.5701 -2.5701 -2.5701 -1.1194 -1.1194 -1.1193 -1.1193 0.5827 0.5827 0.5828 0.5828 1.5033 1.5033 1.5033 1.5033 2.5741 2.5741 2.5741 2.5741 3.2008 3.2008 3.2010 3.2010 4.1642 4.1642 4.1642 4.1642 5.0891 5.0891 5.0895 5.0895 5.8154 5.8154 5.8156 5.8156 6.1914 6.1914 6.1922 6.1922 6.7884 6.7884 6.7890 6.7890 6.8988 6.8988 6.8993 6.8993 8.0545 8.0545 8.0547 8.0547 10.8545 10.8545 10.8549 10.8549 11.4828 11.4828 11.4836 11.4836 12.3579 12.3579 12.3589 12.3589 13.0530 13.0530 13.0533 13.0533 13.9640 13.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 9384 PWs) bands (ev): -67.0232 -67.0232 -67.0226 -67.0226 -67.0223 -67.0223 -67.0218 -67.0218 -33.9710 -33.9710 -33.9689 -33.9689 -33.9668 -33.9668 -33.9647 -33.9647 -33.6968 -33.6968 -33.6950 -33.6950 -33.6922 -33.6922 -33.6902 -33.6902 -33.6648 -33.6648 -33.6626 -33.6626 -33.6611 -33.6611 -33.6591 -33.6591 -4.8129 -4.8129 -4.0598 -4.0598 -3.8356 -3.8356 -3.0480 -3.0480 -0.9973 -0.9973 -0.2573 -0.2573 -0.0846 -0.0846 0.5767 0.5767 2.0876 2.0876 2.1105 2.1105 2.1373 2.1373 2.2781 2.2781 3.0762 3.0762 3.2463 3.2463 3.7800 3.7800 3.9881 3.9881 4.0238 4.0238 4.8255 4.8255 5.2566 5.2566 5.6807 5.6807 5.8703 5.8703 6.2947 6.2947 7.1814 7.1814 7.3986 7.3986 7.5315 7.5315 7.5907 7.5907 7.6749 7.6749 7.9175 7.9175 10.6013 10.6013 11.7086 11.7086 12.1770 12.1770 12.2112 12.2112 12.9821 12.9821 13.0059 13.0059 13.2382 13.2382 13.8903 13.8903 13.9452 13.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1975 ( 9331 PWs) bands (ev): -67.0231 -67.0231 -67.0228 -67.0228 -67.0221 -67.0221 -67.0218 -67.0218 -33.9706 -33.9706 -33.9697 -33.9697 -33.9660 -33.9660 -33.9650 -33.9650 -33.6965 -33.6965 -33.6956 -33.6956 -33.6915 -33.6915 -33.6905 -33.6905 -33.6644 -33.6644 -33.6634 -33.6634 -33.6603 -33.6603 -33.6594 -33.6594 -4.6793 -4.6793 -4.3448 -4.3448 -3.5913 -3.5913 -3.2411 -3.2411 -0.7252 -0.7252 -0.3333 -0.3333 0.1850 0.1850 0.4963 0.4963 1.2835 1.2835 1.4640 1.4640 2.5136 2.5136 2.6375 2.6375 3.1897 3.1897 3.5108 3.5108 3.9711 3.9711 4.1791 4.1791 4.8114 4.8114 4.8778 4.8778 5.2107 5.2107 5.6936 5.6936 5.9321 5.9321 5.9865 5.9865 6.6149 6.6149 6.8696 6.8696 7.0238 7.0238 7.1345 7.1345 7.5002 7.5002 7.8572 7.8572 11.6485 11.6485 12.3608 12.3608 12.7396 12.7396 12.9328 12.9328 13.3916 13.3916 13.4360 13.4360 13.5392 13.5392 13.6749 13.6750 13.9070 13.9070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2026-0.0000 ( 9337 PWs) bands (ev): -67.0230 -67.0230 -67.0225 -67.0225 -67.0224 -67.0224 -67.0219 -67.0219 -33.9704 -33.9704 -33.9683 -33.9683 -33.9675 -33.9675 -33.9653 -33.9653 -33.6962 -33.6962 -33.6944 -33.6944 -33.6928 -33.6928 -33.6909 -33.6909 -33.6642 -33.6642 -33.6623 -33.6623 -33.6613 -33.6613 -33.6595 -33.6595 -4.6846 -4.6846 -4.1344 -4.1344 -3.7093 -3.7093 -3.1370 -3.1370 -0.9134 -0.9134 -0.5796 -0.5796 -0.0405 -0.0405 0.2505 0.2505 1.2512 1.2512 1.7874 1.7874 2.2686 2.2686 2.4744 2.4744 3.3825 3.3825 3.5987 3.5987 4.1118 4.1118 4.1770 4.1770 4.5844 4.5844 5.3195 5.3195 5.4342 5.4342 5.8843 5.8843 6.1358 6.1358 6.3888 6.3888 6.6144 6.6144 7.0635 7.0635 7.3545 7.3545 7.6043 7.6043 7.7855 7.7855 7.9188 7.9188 10.8291 10.8291 11.5502 11.5502 11.6915 11.6915 12.2709 12.2709 12.8117 12.8117 13.1398 13.1398 13.4110 13.4110 13.5763 13.5763 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2026 0.1975 ( 9348 PWs) bands (ev): -67.0230 -67.0230 -67.0228 -67.0228 -67.0222 -67.0222 -67.0220 -67.0220 -33.9701 -33.9701 -33.9692 -33.9692 -33.9665 -33.9665 -33.9656 -33.9656 -33.6960 -33.6960 -33.6951 -33.6951 -33.6921 -33.6921 -33.6912 -33.6912 -33.6639 -33.6639 -33.6631 -33.6631 -33.6605 -33.6605 -33.6597 -33.6597 -4.5740 -4.5740 -4.3136 -4.3136 -3.5427 -3.5427 -3.2715 -3.2715 -0.9031 -0.9031 -0.6670 -0.6670 0.0218 0.0218 0.1940 0.1940 1.3146 1.3146 1.9353 1.9353 2.3994 2.3994 2.6225 2.6225 3.3588 3.3588 3.5692 3.5692 4.0824 4.0824 4.2268 4.2268 4.5104 4.5104 5.1395 5.1395 5.4767 5.4767 5.6576 5.6576 6.0679 6.0679 6.3918 6.3918 6.6702 6.6702 6.7746 6.7746 7.3458 7.3458 7.4717 7.4717 7.7108 7.7108 7.8623 7.8623 11.4055 11.4055 11.5199 11.5199 12.0532 12.0532 12.7247 12.7247 12.8376 12.8376 13.0786 13.0786 13.3067 13.3067 13.6643 13.6643 13.8987 13.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4052 0.0000 ( 9338 PWs) bands (ev): -67.0227 -67.0227 -67.0227 -67.0227 -67.0222 -67.0222 -67.0222 -67.0222 -33.9689 -33.9689 -33.9689 -33.9689 -33.9668 -33.9668 -33.9668 -33.9668 -33.6948 -33.6948 -33.6945 -33.6945 -33.6928 -33.6928 -33.6925 -33.6925 -33.6631 -33.6631 -33.6628 -33.6628 -33.6607 -33.6607 -33.6604 -33.6604 -4.3845 -4.3845 -4.3845 -4.3845 -3.4068 -3.4068 -3.4067 -3.4067 -0.8121 -0.8121 -0.8118 -0.8118 -0.0011 -0.0011 -0.0011 -0.0011 1.1703 1.1703 1.1703 1.1703 2.1003 2.1003 2.1005 2.1005 4.2116 4.2116 4.2117 4.2117 4.7966 4.7966 4.7968 4.7968 4.9763 4.9763 4.9764 4.9764 5.5069 5.5069 5.5073 5.5073 6.1970 6.1970 6.1973 6.1973 7.0002 7.0002 7.0007 7.0007 7.4553 7.4553 7.4555 7.4555 7.7907 7.7907 7.7910 7.7910 11.1009 11.1009 11.1017 11.1017 11.2318 11.2318 11.2324 11.2324 13.1067 13.1067 13.1071 13.1071 13.3977 13.3978 13.3979 13.3979 13.8489 13.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4052 0.1975 ( 9318 PWs) bands (ev): -67.0227 -67.0227 -67.0227 -67.0227 -67.0222 -67.0222 -67.0222 -67.0222 -33.9689 -33.9689 -33.9689 -33.9689 -33.9668 -33.9668 -33.9668 -33.9668 -33.6949 -33.6949 -33.6947 -33.6947 -33.6926 -33.6926 -33.6924 -33.6924 -33.6631 -33.6631 -33.6630 -33.6630 -33.6605 -33.6605 -33.6604 -33.6604 -4.3711 -4.3711 -4.3711 -4.3711 -3.4041 -3.4041 -3.4041 -3.4041 -0.9925 -0.9925 -0.9924 -0.9924 -0.0906 -0.0906 -0.0905 -0.0905 1.7233 1.7233 1.7234 1.7234 2.5583 2.5583 2.5583 2.5583 3.3725 3.3725 3.3725 3.3725 4.0680 4.0680 4.0681 4.0681 5.3899 5.3899 5.3899 5.3899 5.6192 5.6192 5.6193 5.6193 6.4367 6.4367 6.4372 6.4372 6.9528 6.9528 6.9529 6.9529 7.4729 7.4729 7.4736 7.4736 7.7435 7.7435 7.7440 7.7440 11.2340 11.2340 11.2344 11.2344 11.4111 11.4111 11.4111 11.4111 13.0831 13.0831 13.0832 13.0832 13.6041 13.6042 13.6048 13.6048 13.8292 13.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8206 ev ! total energy = -608.08260154 Ry Harris-Foulkes estimate = -608.08260154 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -357.65374348 Ry hartree contribution = 204.43687929 Ry xc contribution = -118.06912499 Ry ewald contribution = -336.79661233 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 9 iterations Writing output data file MgB4.save init_run : 3.05s CPU 3.12s WALL ( 1 calls) electrons : 63.30s CPU 63.92s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.90s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 55.67s CPU 56.20s WALL ( 9 calls) sum_band : 7.23s CPU 7.29s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 0.23s CPU 0.25s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 342 calls) cegterg : 53.91s CPU 54.40s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.33s WALL ( 162 calls) addusdens : 0.19s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 33.24s CPU 33.55s WALL ( 683 calls) s_psi : 3.09s CPU 3.08s WALL ( 683 calls) g_psi : 0.12s CPU 0.10s WALL ( 503 calls) cdiaghg : 11.66s CPU 11.74s WALL ( 665 calls) cegterg:over : 2.87s CPU 2.88s WALL ( 503 calls) cegterg:upda : 2.22s CPU 2.30s WALL ( 503 calls) cegterg:last : 0.81s CPU 0.87s WALL ( 162 calls) cdiaghg:chol : 0.72s CPU 0.70s WALL ( 665 calls) cdiaghg:inve : 0.57s CPU 0.53s WALL ( 665 calls) cdiaghg:para : 0.91s CPU 0.96s WALL ( 1330 calls) Called by h_psi: h_psi:vloc : 26.20s CPU 26.57s WALL ( 683 calls) h_psi:vnl : 6.84s CPU 6.80s WALL ( 683 calls) add_vuspsi : 3.14s CPU 3.11s WALL ( 683 calls) General routines calbec : 4.96s CPU 4.99s WALL ( 845 calls) fft : 0.16s CPU 0.15s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 28.44s CPU 28.96s WALL ( 228460 calls) interpolate : 0.07s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 9.78s CPU 9.91s WALL ( 228830 calls) PWSCF : 1m 9.70s CPU 1m11.94s WALL This run was terminated on: 13:47:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=