Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:54 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 29 18 5 1789 846 135 Max 30 19 6 1798 867 142 Sum 1065 653 189 64511 30795 4931 bravais-lattice index = 14 lattice parameter (alat) = 5.8455 a.u. unit-cell volume = 503.7105 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 5.845489 celldm(2)= 1.013028 celldm(3)= 2.489413 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 1.013028 0.000000 ) a(3) = ( 0.000000 0.000000 2.489413 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.987139 -0.000000 ) b(3) = ( 0.000000 0.000000 0.401701 ) 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1339004), wk = 0.0136054 k( 3) = ( 0.0000000 0.1410199 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1410199 0.1339004), wk = 0.0272109 k( 5) = ( 0.0000000 0.2820398 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2820398 0.1339004), wk = 0.0272109 k( 7) = ( 0.0000000 0.4230597 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4230597 0.1339004), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1339004), wk = 0.0272109 k( 11) = ( 0.1428571 0.1410199 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1410199 0.1339004), wk = 0.0544218 k( 13) = ( 0.1428571 0.2820398 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2820398 0.1339004), wk = 0.0544218 k( 15) = ( 0.1428571 0.4230597 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4230597 0.1339004), wk = 0.0544218 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1339004), wk = 0.0272109 k( 19) = ( 0.2857143 0.1410199 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1410199 0.1339004), wk = 0.0544218 k( 21) = ( 0.2857143 0.2820398 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2820398 0.1339004), wk = 0.0544218 k( 23) = ( 0.2857143 0.4230597 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4230597 0.1339004), wk = 0.0544218 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1339004), wk = 0.0272109 k( 27) = ( 0.4285714 0.1410199 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1410199 0.1339004), wk = 0.0544218 k( 29) = ( 0.4285714 0.2820398 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2820398 0.1339004), wk = 0.0544218 k( 31) = ( 0.4285714 0.4230597 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4230597 0.1339004), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0544218 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 19) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0544218 k( 21) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 23) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0544218 k( 25) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0272109 k( 27) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0544218 k( 29) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0544218 k( 31) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 64511 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 30795 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 58) NL pseudopotentials 0.17 Mb ( 115, 98) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1792) G-vector shells 0.01 Mb ( 911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 230, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.17 Mb ( 98, 2, 58) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 47.99693, renormalised to 48.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 6.1 secs total energy = -447.36168538 Ry Harris-Foulkes estimate = -448.83776026 Ry estimated scf accuracy < 2.01862231 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 3.6 total cpu time spent up to now is 9.3 secs total energy = -446.34204135 Ry Harris-Foulkes estimate = -449.35215769 Ry estimated scf accuracy < 8.75619902 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 3.8 total cpu time spent up to now is 12.6 secs total energy = -448.11562477 Ry Harris-Foulkes estimate = -448.67666962 Ry estimated scf accuracy < 1.72425320 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 2.3 total cpu time spent up to now is 15.1 secs total energy = -448.26343844 Ry Harris-Foulkes estimate = -448.30357831 Ry estimated scf accuracy < 0.18183640 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17.9 secs total energy = -448.24603545 Ry Harris-Foulkes estimate = -448.26995252 Ry estimated scf accuracy < 0.06900609 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.9 secs total energy = -448.25306729 Ry Harris-Foulkes estimate = -448.25408623 Ry estimated scf accuracy < 0.00357890 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 4.4 total cpu time spent up to now is 24.2 secs total energy = -448.25316337 Ry Harris-Foulkes estimate = -448.25347474 Ry estimated scf accuracy < 0.00074332 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 4.1 total cpu time spent up to now is 27.3 secs total energy = -448.25337217 Ry Harris-Foulkes estimate = -448.25346620 Ry estimated scf accuracy < 0.00044677 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -448.25335682 Ry Harris-Foulkes estimate = -448.25339193 Ry estimated scf accuracy < 0.00011067 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.4 total cpu time spent up to now is 32.2 secs total energy = -448.25337428 Ry Harris-Foulkes estimate = -448.25337926 Ry estimated scf accuracy < 0.00003396 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 1.1 total cpu time spent up to now is 34.3 secs total energy = -448.25337637 Ry Harris-Foulkes estimate = -448.25337654 Ry estimated scf accuracy < 0.00000067 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 37.5 secs total energy = -448.25337661 Ry Harris-Foulkes estimate = -448.25337663 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 1.2 total cpu time spent up to now is 39.7 secs total energy = -448.25337661 Ry Harris-Foulkes estimate = -448.25337661 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-11, avg # of iterations = 1.3 total cpu time spent up to now is 41.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3807 PWs) bands (ev): -66.7819 -66.7819 -66.7818 -66.7818 -65.2906 -65.2906 -33.7172 -33.7172 -33.7164 -33.7164 -33.4308 -33.4308 -33.4307 -33.4307 -33.4284 -33.4284 -33.4267 -33.4267 -32.2602 -32.2602 -31.9739 -31.9739 -31.8789 -31.8789 -8.8721 -8.8721 -8.0673 -8.0673 -4.4127 -4.4127 1.4186 1.4186 1.9286 1.9286 4.2846 4.2846 4.4395 4.4395 6.1903 6.1903 6.3301 6.3301 6.6113 6.6113 8.5135 8.5135 8.6146 8.6146 8.7590 8.7590 13.1508 13.1508 13.7139 13.7139 14.5341 14.5341 14.6443 14.7006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1339 ( 3838 PWs) bands (ev): -66.7819 -66.7819 -66.7819 -66.7819 -65.2907 -65.2907 -33.7172 -33.7172 -33.7165 -33.7165 -33.4308 -33.4308 -33.4307 -33.4307 -33.4283 -33.4283 -33.4270 -33.4270 -32.2603 -32.2603 -31.9739 -31.9739 -31.8789 -31.8789 -8.8594 -8.8594 -8.0888 -8.0888 -4.3866 -4.3866 1.0378 1.0378 2.4357 2.4357 4.2898 4.2898 4.4443 4.4443 6.1645 6.1645 6.1743 6.1743 6.3068 6.3068 8.6611 8.6611 8.8011 8.8011 8.9426 8.9426 12.8328 12.8328 13.8308 13.8308 14.4273 14.4273 14.6068 14.6069 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7331 0.7331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1410-0.0000 ( 3859 PWs) bands (ev): -66.7817 -66.7817 -66.7816 -66.7816 -65.2904 -65.2904 -33.7185 -33.7185 -33.7176 -33.7176 -33.4327 -33.4327 -33.4325 -33.4325 -33.4293 -33.4293 -33.4273 -33.4273 -32.2607 -32.2607 -31.9752 -31.9752 -31.8810 -31.8810 -8.7555 -8.7555 -7.9824 -7.9824 -4.2762 -4.2762 1.4969 1.4969 2.0348 2.0348 3.3476 3.3476 4.4973 4.4973 5.4481 5.4481 6.3637 6.3637 6.7302 6.7302 7.6426 7.6426 8.7958 8.7958 9.4117 9.4117 12.7969 12.7969 14.3069 14.3069 14.4857 14.4857 14.7611 14.7611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1410 0.1339 ( 3847 PWs) bands (ev): -66.7817 -66.7817 -66.7816 -66.7816 -65.2904 -65.2904 -33.7184 -33.7184 -33.7177 -33.7177 -33.4327 -33.4327 -33.4325 -33.4325 -33.4290 -33.4290 -33.4275 -33.4275 -32.2606 -32.2606 -31.9752 -31.9752 -31.8810 -31.8810 -8.7442 -8.7442 -8.0009 -8.0009 -4.2549 -4.2549 1.1882 1.1882 2.4571 2.4571 3.3046 3.3046 4.5014 4.5014 5.4549 5.4549 6.3442 6.3442 6.4166 6.4166 7.7917 7.7917 8.8304 8.8304 9.5340 9.5340 13.0570 13.0570 13.8772 13.8772 14.4838 14.4838 14.6857 14.6857 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2820-0.0000 ( 3856 PWs) bands (ev): -66.7811 -66.7811 -66.7810 -66.7810 -65.2898 -65.2898 -33.7213 -33.7213 -33.7205 -33.7205 -33.4387 -33.4387 -33.4384 -33.4384 -33.4285 -33.4285 -33.4268 -33.4268 -32.2616 -32.2616 -31.9782 -31.9782 -31.8852 -31.8852 -8.4708 -8.4708 -7.7810 -7.7810 -3.9396 -3.9396 1.5953 1.5953 1.8928 1.8928 2.3113 2.3113 4.1895 4.1895 4.6325 4.6325 6.2621 6.2621 6.4417 6.4417 6.8176 6.8176 8.8804 8.8804 10.3163 10.3163 11.8809 11.8809 14.7684 14.7684 14.9125 14.9125 15.1631 15.1631 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2820 0.1339 ( 3845 PWs) bands (ev): -66.7811 -66.7811 -66.7810 -66.7810 -65.2898 -65.2898 -33.7212 -33.7212 -33.7206 -33.7206 -33.4387 -33.4387 -33.4384 -33.4384 -33.4282 -33.4282 -33.4271 -33.4271 -32.2616 -32.2616 -31.9782 -31.9782 -31.8852 -31.8852 -8.4631 -8.4631 -7.7927 -7.7927 -3.9288 -3.9288 1.5610 1.5610 1.7503 1.7503 2.5160 2.5160 4.1942 4.1942 4.6348 4.6348 6.4314 6.4314 6.4505 6.4505 6.5326 6.5326 8.8974 8.8974 10.1853 10.1853 12.4557 12.4557 14.3816 14.3816 14.8843 14.8843 15.0763 15.0763 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 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4231-0.0000 ( 3862 PWs) bands (ev): -66.7807 -66.7807 -66.7806 -66.7806 -65.2894 -65.2894 -33.7237 -33.7237 -33.7229 -33.7229 -33.4436 -33.4436 -33.4433 -33.4433 -33.4277 -33.4277 -33.4260 -33.4260 -32.2625 -32.2625 -31.9809 -31.9809 -31.8882 -31.8882 -8.2136 -8.2136 -7.6076 -7.6076 -3.6325 -3.6325 0.8578 0.8578 1.7124 1.7124 2.6774 2.6774 3.2181 3.2181 4.7462 4.7462 5.4821 5.4821 6.5062 6.5062 6.8565 6.8565 8.9493 8.9493 9.8496 9.8496 12.6374 12.6374 14.2202 14.2202 14.9288 14.9288 15.0651 15.0651 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 0.6258 0.6258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4231 0.1339 ( 3848 PWs) bands (ev): -66.7807 -66.7807 -66.7806 -66.7806 -65.2894 -65.2894 -33.7236 -33.7236 -33.7231 -33.7231 -33.4435 -33.4435 -33.4433 -33.4433 -33.4274 -33.4274 -33.4263 -33.4263 -32.2625 -32.2625 -31.9809 -31.9809 -31.8881 -31.8881 -8.2095 -8.2095 -7.6133 -7.6133 -3.6279 -3.6279 0.7748 0.7748 1.8702 1.8702 2.5588 2.5588 3.2945 3.2945 4.7467 4.7467 5.6763 5.6763 6.4230 6.4230 6.5042 6.5042 8.9516 8.9516 10.2435 10.2435 12.3978 12.3978 14.5445 14.5445 15.0480 15.0480 15.0761 15.0761 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 0.5859 0.5859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3845 PWs) bands (ev): -66.7816 -66.7816 -66.7816 -66.7816 -65.2904 -65.2904 -33.7187 -33.7187 -33.7178 -33.7178 -33.4342 -33.4342 -33.4338 -33.4338 -33.4279 -33.4279 -33.4264 -33.4264 -32.2607 -32.2607 -31.9754 -31.9754 -31.8811 -31.8811 -8.7490 -8.7490 -7.9771 -7.9771 -4.2692 -4.2692 1.5058 1.5058 2.0397 2.0397 3.4674 3.4674 4.3496 4.3496 5.5609 5.5609 6.2300 6.2300 6.7391 6.7391 7.7468 7.7468 8.6589 8.6589 9.4012 9.4012 12.8581 12.8581 14.2413 14.2413 14.4447 14.4447 14.5988 14.5988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1339 ( 3845 PWs) bands (ev): -66.7816 -66.7816 -66.7816 -66.7816 -65.2904 -65.2904 -33.7186 -33.7186 -33.7179 -33.7179 -33.4341 -33.4341 -33.4338 -33.4338 -33.4277 -33.4277 -33.4266 -33.4266 -32.2607 -32.2607 -31.9754 -31.9754 -31.8811 -31.8811 -8.7377 -8.7377 -7.9957 -7.9957 -4.2479 -4.2479 1.1949 1.1949 2.4645 2.4645 3.4225 3.4225 4.3541 4.3541 5.5709 5.5709 6.2085 6.2085 6.4268 6.4268 7.8954 7.8954 8.6972 8.6972 9.5241 9.5241 13.0930 13.0930 13.9198 13.9198 14.3789 14.3789 14.5143 14.5143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1410-0.0000 ( 3849 PWs) bands (ev): -66.7814 -66.7814 -66.7813 -66.7813 -65.2901 -65.2901 -33.7199 -33.7199 -33.7190 -33.7190 -33.4351 -33.4351 -33.4349 -33.4349 -33.4295 -33.4295 -33.4275 -33.4275 -32.2611 -32.2611 -31.9765 -31.9765 -31.8833 -31.8833 -8.6370 -8.6370 -7.8964 -7.8964 -4.1388 -4.1388 1.5888 1.5888 2.1457 2.1457 3.3178 3.3178 3.7150 3.7150 5.4544 5.4544 5.7135 5.7135 6.8259 6.8259 7.7081 7.7081 7.9372 7.9372 10.0298 10.0298 12.9922 12.9922 13.7341 13.7341 14.8636 14.8636 15.1973 15.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1410 0.1339 ( 3845 PWs) bands (ev): -66.7814 -66.7814 -66.7813 -66.7813 -65.2901 -65.2901 -33.7198 -33.7198 -33.7191 -33.7191 -33.4351 -33.4351 -33.4349 -33.4349 -33.4292 -33.4292 -33.4278 -33.4278 -32.2611 -32.2611 -31.9765 -31.9765 -31.8832 -31.8832 -8.6268 -8.6268 -7.9126 -7.9126 -4.1215 -4.1215 1.3399 1.3399 2.4964 2.4964 3.2508 3.2508 3.7234 3.7234 5.5049 5.5049 5.6706 5.6706 6.5646 6.5646 7.8135 7.8135 8.0289 8.0289 10.0552 10.0552 13.4169 13.4169 13.5488 13.5488 14.4058 14.4058 15.1407 15.1407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2820-0.0000 ( 3850 PWs) bands (ev): -66.7808 -66.7808 -66.7807 -66.7807 -65.2895 -65.2895 -33.7226 -33.7226 -33.7217 -33.7217 -33.4398 -33.4398 -33.4396 -33.4396 -33.4300 -33.4300 -33.4280 -33.4280 -32.2621 -32.2621 -31.9792 -31.9792 -31.8876 -31.8876 -8.3640 -8.3640 -7.7056 -7.7056 -3.8184 -3.8184 1.7184 1.7184 2.0080 2.0080 2.4221 2.4221 3.8165 3.8165 4.2941 4.2941 5.8089 5.8089 6.4027 6.4027 6.9041 6.9041 8.0337 8.0337 10.5543 10.5543 12.4466 12.4466 13.9750 13.9750 15.1013 15.1013 15.8880 15.8880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2820 0.1339 ( 3839 PWs) bands (ev): -66.7808 -66.7808 -66.7807 -66.7807 -65.2895 -65.2895 -33.7224 -33.7224 -33.7218 -33.7218 -33.4398 -33.4398 -33.4396 -33.4396 -33.4297 -33.4297 -33.4283 -33.4283 -32.2620 -32.2620 -31.9792 -31.9792 -31.8876 -31.8876 -8.3570 -8.3570 -7.7160 -7.7160 -3.8097 -3.8097 1.6983 1.6983 1.8864 1.8864 2.5832 2.5832 3.8166 3.8166 4.3072 4.3072 5.7830 5.7830 6.5669 6.5669 6.6443 6.6443 8.1056 8.1056 10.5042 10.5042 12.7350 12.7350 13.8734 13.8734 14.7827 14.7827 15.5302 15.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4231-0.0000 ( 3845 PWs) bands (ev): -66.7804 -66.7804 -66.7803 -66.7803 -65.2891 -65.2891 -33.7248 -33.7248 -33.7240 -33.7240 -33.4444 -33.4444 -33.4442 -33.4442 -33.4294 -33.4294 -33.4276 -33.4276 -32.2629 -32.2629 -31.9817 -31.9817 -31.8908 -31.8908 -8.1185 -8.1185 -7.5419 -7.5419 -3.5275 -3.5275 1.0187 1.0187 1.8516 1.8516 2.7906 2.7906 3.3415 3.3415 3.9785 3.9785 5.6281 5.6281 5.9422 5.9422 6.9369 6.9369 8.0817 8.0817 10.1811 10.1811 12.9519 12.9519 14.1215 14.1215 14.3995 14.3995 14.8717 14.8717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4231 0.1339 ( 3859 PWs) bands (ev): -66.7804 -66.7804 -66.7803 -66.7803 -65.2891 -65.2891 -33.7247 -33.7247 -33.7242 -33.7242 -33.4444 -33.4444 -33.4442 -33.4442 -33.4292 -33.4292 -33.4279 -33.4279 -32.2629 -32.2629 -31.9817 -31.9817 -31.8908 -31.8908 -8.1146 -8.1146 -7.5471 -7.5471 -3.5237 -3.5237 0.9471 0.9471 1.9973 1.9973 2.6580 2.6580 3.4213 3.4213 4.0021 4.0021 5.6644 5.6644 6.0476 6.0476 6.5596 6.5596 8.1905 8.1905 10.3398 10.3398 13.0114 13.0114 13.6504 13.6504 14.4135 14.4135 15.5192 15.5192 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857-0.0000-0.0000 ( 3872 PWs) bands (ev): -66.7810 -66.7810 -66.7809 -66.7809 -65.2897 -65.2897 -33.7221 -33.7221 -33.7212 -33.7212 -33.4414 -33.4414 -33.4408 -33.4408 -33.4268 -33.4268 -33.4252 -33.4252 -32.2619 -32.2619 -31.9791 -31.9791 -31.8856 -31.8856 -8.4473 -8.4473 -7.7628 -7.7628 -3.9139 -3.9139 1.6326 1.6326 1.9542 1.9542 2.3284 2.3284 4.2643 4.2643 4.5015 4.5015 6.3146 6.3146 6.3207 6.3207 6.8383 6.8383 8.7594 8.7594 10.3135 10.3135 11.8792 11.8792 14.6751 14.6751 14.7656 14.7656 15.0651 15.0651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1339 ( 3866 PWs) bands (ev): -66.7810 -66.7810 -66.7809 -66.7809 -65.2897 -65.2897 -33.7220 -33.7220 -33.7213 -33.7213 -33.4413 -33.4413 -33.4408 -33.4408 -33.4265 -33.4265 -33.4255 -33.4255 -32.2619 -32.2619 -31.9791 -31.9791 -31.8856 -31.8856 -8.4395 -8.4395 -7.7745 -7.7745 -3.9032 -3.9032 1.5867 1.5867 1.8190 1.8190 2.5375 2.5375 4.2674 4.2674 4.5040 4.5040 6.3092 6.3092 6.4982 6.4982 6.5633 6.5633 8.7784 8.7784 10.1786 10.1786 12.4452 12.4452 14.3425 14.3425 14.7335 14.7335 15.0126 15.0126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1410-0.0000 ( 3858 PWs) bands (ev): -66.7807 -66.7807 -66.7806 -66.7806 -65.2894 -65.2894 -33.7231 -33.7231 -33.7222 -33.7222 -33.4419 -33.4419 -33.4415 -33.4415 -33.4286 -33.4286 -33.4268 -33.4268 -32.2622 -32.2622 -31.9799 -31.9799 -31.8879 -31.8879 -8.3470 -8.3470 -7.6927 -7.6927 -3.7998 -3.7998 1.7456 1.7456 2.0610 2.0610 2.4340 2.4340 3.7232 3.7232 4.3617 4.3617 5.7147 5.7147 6.4462 6.4462 6.9177 6.9177 7.9504 7.9504 10.5613 10.5613 12.4395 12.4395 13.8927 13.8927 15.0542 15.0542 15.8375 15.8375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1410 0.1339 ( 3856 PWs) bands (ev): -66.7807 -66.7807 -66.7806 -66.7806 -65.2894 -65.2894 -33.7230 -33.7230 -33.7223 -33.7223 -33.4418 -33.4418 -33.4415 -33.4415 -33.4283 -33.4283 -33.4271 -33.4271 -32.2622 -32.2622 -31.9799 -31.9799 -31.8879 -31.8879 -8.3400 -8.3400 -7.7030 -7.7030 -3.7912 -3.7912 1.7169 1.7169 1.9453 1.9453 2.5984 2.5984 3.7236 3.7236 4.3726 4.3726 5.6904 5.6904 6.6040 6.6040 6.6664 6.6664 8.0225 8.0225 10.5104 10.5104 12.7146 12.7146 13.7937 13.7937 14.7594 14.7594 15.5567 15.5567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2820-0.0000 ( 3848 PWs) bands (ev): -66.7801 -66.7801 -66.7801 -66.7801 -65.2889 -65.2889 -33.7255 -33.7255 -33.7246 -33.7246 -33.4445 -33.4445 -33.4442 -33.4442 -33.4310 -33.4310 -33.4290 -33.4290 -32.2631 -32.2631 -31.9819 -31.9819 -31.8927 -31.8927 -8.1045 -8.1045 -7.5279 -7.5279 -3.5217 -3.5217 1.9855 1.9855 2.1786 2.1786 2.5546 2.5546 2.7050 2.7050 4.4965 4.4965 4.6997 4.6997 6.6059 6.6059 6.6818 6.6818 7.0316 7.0316 10.6734 10.6734 12.4777 12.4777 13.2548 13.2548 15.0258 15.0258 15.3150 15.3150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2820 0.1339 ( 3860 PWs) bands (ev): -66.7801 -66.7801 -66.7801 -66.7801 -65.2889 -65.2889 -33.7254 -33.7254 -33.7248 -33.7248 -33.4445 -33.4445 -33.4443 -33.4443 -33.4307 -33.4307 -33.4293 -33.4293 -32.2632 -32.2632 -31.9819 -31.9819 -31.8927 -31.8927 -8.0994 -8.0994 -7.5349 -7.5349 -3.5174 -3.5174 2.0326 2.0326 2.0811 2.0811 2.5714 2.5714 2.7413 2.7413 4.5577 4.5577 4.6103 4.6103 6.6670 6.6670 6.8354 6.8354 6.8647 6.8647 10.7039 10.7039 12.0501 12.0501 13.6137 13.6137 14.6943 14.6943 15.3574 15.3574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4231-0.0000 ( 3841 PWs) bands (ev): -66.7797 -66.7797 -66.7796 -66.7796 -65.2884 -65.2884 -33.7275 -33.7275 -33.7268 -33.7268 -33.4478 -33.4478 -33.4475 -33.4475 -33.4316 -33.4316 -33.4296 -33.4296 -32.2640 -32.2640 -31.9838 -31.9838 -31.8962 -31.8962 -7.8889 -7.8889 -7.3873 -7.3873 -3.2718 -3.2718 1.4176 1.4176 2.1990 2.1990 2.6610 2.6610 3.0460 3.0460 3.6831 3.6831 4.8579 4.8579 5.8336 5.8336 6.7525 6.7525 7.0984 7.0984 10.4750 10.4750 12.1642 12.1642 12.5132 12.5132 14.6610 14.6610 15.2762 15.2762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4231 0.1339 ( 3853 PWs) bands (ev): -66.7797 -66.7797 -66.7796 -66.7796 -65.2884 -65.2884 -33.7274 -33.7274 -33.7269 -33.7269 -33.4478 -33.4478 -33.4476 -33.4476 -33.4313 -33.4313 -33.4300 -33.4300 -32.2640 -32.2640 -31.9838 -31.9838 -31.8962 -31.8962 -7.8856 -7.8856 -7.3915 -7.3915 -3.2697 -3.2697 1.3805 1.3805 2.3111 2.3111 2.6764 2.6764 2.9121 2.9121 3.7172 3.7172 4.7827 4.7827 6.0244 6.0244 6.8016 6.8016 6.9926 6.9926 10.3357 10.3357 11.9519 11.9519 12.6242 12.6242 14.4856 14.4856 15.6112 15.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3862 PWs) bands (ev): -66.7804 -66.7804 -66.7803 -66.7803 -65.2891 -65.2891 -33.7249 -33.7249 -33.7241 -33.7241 -33.4467 -33.4467 -33.4463 -33.4463 -33.4257 -33.4257 -33.4243 -33.4243 -32.2629 -32.2629 -31.9824 -31.9824 -31.8887 -31.8887 -8.1731 -8.1731 -7.5775 -7.5775 -3.5874 -3.5874 0.8886 0.8886 1.7607 1.7607 2.7072 2.7072 3.2619 3.2619 4.6299 4.6299 5.4968 5.4968 6.3959 6.3959 6.8925 6.8925 8.8420 8.8420 9.8824 9.8824 12.5434 12.5434 14.1823 14.1823 14.9343 14.9343 14.9390 14.9390 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1339 ( 3874 PWs) bands (ev): -66.7804 -66.7804 -66.7803 -66.7803 -65.2891 -65.2891 -33.7248 -33.7248 -33.7243 -33.7243 -33.4467 -33.4467 -33.4464 -33.4464 -33.4255 -33.4255 -33.4246 -33.4246 -32.2629 -32.2629 -31.9824 -31.9824 -31.8887 -31.8887 -8.1690 -8.1690 -7.5831 -7.5831 -3.5829 -3.5829 0.8088 0.8088 1.9154 1.9154 2.5913 2.5913 3.3325 3.3325 4.6305 4.6305 5.6862 5.6862 6.3937 6.3937 6.4732 6.4732 8.8445 8.8445 10.2606 10.2606 12.3247 12.3247 14.5363 14.5363 14.9468 14.9468 15.0062 15.0062 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1410-0.0000 ( 3852 PWs) bands (ev): -66.7802 -66.7802 -66.7801 -66.7801 -65.2889 -65.2889 -33.7258 -33.7258 -33.7250 -33.7250 -33.4472 -33.4472 -33.4469 -33.4469 -33.4276 -33.4276 -33.4259 -33.4259 -32.2632 -32.2632 -31.9829 -31.9829 -31.8911 -31.8911 -8.0848 -8.0848 -7.5171 -7.5171 -3.4898 -3.4898 1.0410 1.0410 1.8924 1.8924 2.8142 2.8142 3.3794 3.3794 3.9013 3.9013 5.6319 5.6319 5.8595 5.8595 6.9659 6.9659 8.0163 8.0163 10.2006 10.2006 12.8814 12.8814 14.0804 14.0804 14.3739 14.3739 14.7524 14.7524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1410 0.1339 ( 3859 PWs) bands (ev): -66.7802 -66.7802 -66.7801 -66.7801 -65.2889 -65.2889 -33.7257 -33.7257 -33.7252 -33.7252 -33.4472 -33.4472 -33.4469 -33.4469 -33.4273 -33.4273 -33.4262 -33.4262 -32.2632 -32.2632 -31.9830 -31.9830 -31.8911 -31.8911 -8.0809 -8.0809 -7.5223 -7.5223 -3.4860 -3.4860 0.9723 0.9723 2.0354 2.0354 2.6853 2.6853 3.4515 3.4515 3.9234 3.9234 5.6362 5.6362 5.9956 5.9956 6.6012 6.6012 8.1205 8.1205 10.3522 10.3522 12.9423 12.9423 13.5905 13.5905 14.3729 14.3729 15.4882 15.4882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2820-0.0000 ( 3863 PWs) bands (ev): -66.7796 -66.7796 -66.7795 -66.7795 -65.2883 -65.2883 -33.7280 -33.7280 -33.7273 -33.7273 -33.4492 -33.4492 -33.4489 -33.4489 -33.4306 -33.4306 -33.4288 -33.4288 -32.2642 -32.2642 -31.9845 -31.9845 -31.8963 -31.8963 -7.8724 -7.8724 -7.3757 -7.3757 -3.2532 -3.2532 1.4173 1.4173 2.2195 2.2195 2.6434 2.6434 3.0576 3.0576 3.7014 3.7014 4.8249 4.8249 5.8196 5.8196 6.7415 6.7415 7.1112 7.1112 10.4802 10.4802 12.1223 12.1223 12.5028 12.5028 14.6380 14.6380 15.2426 15.2426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2820 0.1339 ( 3852 PWs) bands (ev): -66.7796 -66.7796 -66.7795 -66.7795 -65.2883 -65.2883 -33.7279 -33.7279 -33.7274 -33.7274 -33.4491 -33.4491 -33.4489 -33.4489 -33.4303 -33.4303 -33.4291 -33.4291 -32.2642 -32.2642 -31.9845 -31.9845 -31.8963 -31.8963 -7.8692 -7.8692 -7.3798 -7.3798 -3.2511 -3.2511 1.3822 1.3822 2.3305 2.3305 2.6588 2.6588 2.9260 2.9260 3.7289 3.7289 4.7482 4.7482 6.0124 6.0124 6.8090 6.8090 6.9937 6.9937 10.3388 10.3388 11.9218 11.9218 12.5869 12.5869 14.4550 14.4550 15.6062 15.6062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4231-0.0000 ( 3868 PWs) bands (ev): -66.7792 -66.7792 -66.7791 -66.7791 -65.2879 -65.2879 -33.7298 -33.7298 -33.7293 -33.7293 -33.4518 -33.4518 -33.4513 -33.4513 -33.4319 -33.4319 -33.4301 -33.4301 -32.2650 -32.2650 -31.9860 -31.9860 -31.9001 -31.9001 -7.6854 -7.6854 -7.2557 -7.2557 -3.0423 -3.0423 1.7426 1.7426 1.8196 1.8196 2.5272 2.5272 3.3107 3.3107 4.0234 4.0234 4.0458 4.0458 5.9056 5.9056 5.9344 5.9344 7.1996 7.1996 10.1292 10.1292 11.6943 11.6943 11.7427 11.7427 14.7360 14.7360 14.8170 14.8170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4231 0.1339 ( 3861 PWs) bands (ev): -66.7791 -66.7791 -66.7791 -66.7791 -65.2878 -65.2878 -33.7298 -33.7298 -33.7294 -33.7294 -33.4517 -33.4517 -33.4515 -33.4515 -33.4316 -33.4316 -33.4304 -33.4304 -32.2650 -32.2650 -31.9860 -31.9860 -31.9001 -31.9001 -7.6829 -7.6829 -7.2589 -7.2589 -3.0415 -3.0415 1.7466 1.7466 1.8395 1.8395 2.6001 2.6001 3.2002 3.2002 3.9114 3.9114 3.9797 3.9797 6.1190 6.1190 6.1613 6.1613 7.1226 7.1226 10.1170 10.1170 11.1654 11.1654 11.4513 11.4513 14.8985 14.8985 15.0582 15.0582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9563 ev ! total energy = -448.25337661 Ry Harris-Foulkes estimate = -448.25337661 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -295.46628764 Ry hartree contribution = 158.30541378 Ry xc contribution = -73.41408059 Ry ewald contribution = -237.67834677 Ry smearing contrib. (-TS) = -0.00007539 Ry convergence has been achieved in 14 iterations Writing output data file Mg3BN3.save init_run : 0.93s CPU 1.46s WALL ( 1 calls) electrons : 35.80s CPU 39.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.93s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.20s CPU 34.40s WALL ( 14 calls) sum_band : 4.30s CPU 4.38s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 0.18s CPU 0.18s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 928 calls) cegterg : 30.40s CPU 30.99s WALL ( 448 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.25s WALL ( 448 calls) addusdens : 0.14s CPU 0.15s WALL ( 14 calls) Called by *egterg: h_psi : 16.84s CPU 17.30s WALL ( 1812 calls) s_psi : 0.70s CPU 0.67s WALL ( 1812 calls) g_psi : 0.05s CPU 0.05s WALL ( 1332 calls) cdiaghg : 9.81s CPU 10.12s WALL ( 1780 calls) cegterg:over : 1.03s CPU 1.01s WALL ( 1332 calls) cegterg:upda : 0.92s CPU 0.82s WALL ( 1332 calls) cegterg:last : 0.40s CPU 0.37s WALL ( 448 calls) cdiaghg:chol : 0.50s CPU 0.57s WALL ( 1780 calls) cdiaghg:inve : 0.35s CPU 0.35s WALL ( 1780 calls) cdiaghg:para : 0.64s CPU 0.57s WALL ( 3560 calls) Called by h_psi: h_psi:vloc : 14.87s CPU 15.23s WALL ( 1812 calls) h_psi:vnl : 1.90s CPU 2.00s WALL ( 1812 calls) add_vuspsi : 0.72s CPU 0.77s WALL ( 1812 calls) General routines calbec : 1.59s CPU 1.63s WALL ( 2260 calls) fft : 0.11s CPU 0.10s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 16.92s CPU 17.21s WALL ( 303304 calls) interpolate : 0.04s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 7.85s CPU 7.97s WALL ( 303869 calls) PWSCF : 39.20s CPU 48.86s WALL This run was terminated on: 15:43:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=