Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:16:22 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 39 23 6 2215 1043 162 Max 41 24 7 2219 1074 175 Sum 1411 855 251 79815 38093 6159 bravais-lattice index = 14 lattice parameter (alat) = 5.2480 a.u. unit-cell volume = 622.8032 (a.u.)^3 number of atoms/cell = 10 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)= 5.248034 celldm(2)= 1.662829 celldm(3)= 2.591274 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 1.662829 0.000000 ) a(3) = ( 0.000000 0.000000 2.591274 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601385 -0.000000 ) b(3) = ( 0.000000 0.000000 0.385911 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8314147 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2956369 ) 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 ) ( -0.8314147 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2956369 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8314147 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2956369 ) 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 ) ( -0.8314147 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2956369 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1286369), wk = 0.0166667 k( 3) = ( 0.0000000 0.1202769 -0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.1202769 0.1286369), wk = 0.0333333 k( 5) = ( 0.0000000 0.2405538 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2405538 0.1286369), wk = 0.0333333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0166667 k( 8) = ( 0.1250000 -0.0000000 0.1286369), wk = 0.0333333 k( 9) = ( 0.1250000 0.1202769 -0.0000000), wk = 0.0333333 k( 10) = ( 0.1250000 0.1202769 0.1286369), wk = 0.0666667 k( 11) = ( 0.1250000 0.2405538 -0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.2405538 0.1286369), wk = 0.0666667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 14) = ( 0.2500000 -0.0000000 0.1286369), wk = 0.0333333 k( 15) = ( 0.2500000 0.1202769 -0.0000000), wk = 0.0333333 k( 16) = ( 0.2500000 0.1202769 0.1286369), wk = 0.0666667 k( 17) = ( 0.2500000 0.2405538 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2500000 0.2405538 0.1286369), wk = 0.0666667 k( 19) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3750000 -0.0000000 0.1286369), wk = 0.0333333 k( 21) = ( 0.3750000 0.1202769 -0.0000000), wk = 0.0333333 k( 22) = ( 0.3750000 0.1202769 0.1286369), wk = 0.0666667 k( 23) = ( 0.3750000 0.2405538 -0.0000000), wk = 0.0333333 k( 24) = ( 0.3750000 0.2405538 0.1286369), wk = 0.0666667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 26) = ( -0.5000000 0.0000000 0.1286369), wk = 0.0166667 k( 27) = ( -0.5000000 0.1202769 0.0000000), wk = 0.0166667 k( 28) = ( -0.5000000 0.1202769 0.1286369), wk = 0.0333333 k( 29) = ( -0.5000000 0.2405538 0.0000000), wk = 0.0166667 k( 30) = ( -0.5000000 0.2405538 0.1286369), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0166667 k( 8) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0333333 k( 9) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.1250000 0.2000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.4000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0166667 k( 14) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 15) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0333333 k( 21) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0333333 k( 22) = ( 0.3750000 0.2000000 0.3333333), wk = 0.0666667 k( 23) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0333333 k( 24) = ( 0.3750000 0.4000000 0.3333333), wk = 0.0666667 k( 25) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0083333 k( 26) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0166667 k( 27) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 30) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 Dense grid: 79815 G-vectors FFT dimensions: ( 36, 60, 90) Smooth grid: 38093 G-vectors FFT dimensions: ( 25, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 276, 58) NL pseudopotentials 0.29 Mb ( 138, 140) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2219) G-vector shells 0.01 Mb ( 1129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 276, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 47.99686, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 19.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 6.5 secs total energy = -327.92835571 Ry Harris-Foulkes estimate = -329.09475371 Ry estimated scf accuracy < 1.72934644 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 2.5 total cpu time spent up to now is 9.9 secs total energy = -328.35896170 Ry Harris-Foulkes estimate = -328.67268529 Ry estimated scf accuracy < 0.58811946 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.9 secs total energy = -328.49291167 Ry Harris-Foulkes estimate = -328.49562874 Ry estimated scf accuracy < 0.01043955 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 4.6 total cpu time spent up to now is 17.0 secs total energy = -328.49552429 Ry Harris-Foulkes estimate = -328.49544227 Ry estimated scf accuracy < 0.00042151 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 2.7 total cpu time spent up to now is 20.0 secs total energy = -328.49557442 Ry Harris-Foulkes estimate = -328.49557039 Ry estimated scf accuracy < 0.00001029 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.1 total cpu time spent up to now is 23.3 secs total energy = -328.49557681 Ry Harris-Foulkes estimate = -328.49557666 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 2.6 total cpu time spent up to now is 26.5 secs total energy = -328.49557690 Ry Harris-Foulkes estimate = -328.49557689 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 2.8 total cpu time spent up to now is 29.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4777 PWs) bands (ev): -67.3756 -67.3756 -67.3755 -67.3755 -34.3111 -34.3111 -34.3107 -34.3107 -34.0319 -34.0319 -34.0316 -34.0316 -34.0131 -34.0131 -34.0127 -34.0127 -6.9717 -6.9717 -6.3646 -6.3646 -2.9727 -2.9727 -2.9587 -2.9587 -0.3653 -0.3653 -0.0129 -0.0129 0.9301 0.9301 3.8233 3.8233 4.7868 4.7868 4.8764 4.8764 5.0434 5.0434 6.1203 6.1203 7.0434 7.0434 7.8521 7.8521 7.9292 7.9292 8.0521 8.0521 9.5832 9.5832 10.5990 10.5990 11.6741 11.6741 13.7498 13.7498 13.7766 13.7766 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 0.0000 0.1286 ( 4807 PWs) bands (ev): -67.3756 -67.3756 -67.3756 -67.3756 -34.3110 -34.3110 -34.3109 -34.3109 -34.0319 -34.0319 -34.0317 -34.0317 -34.0131 -34.0131 -34.0129 -34.0129 -6.8391 -6.8391 -6.5387 -6.5387 -2.9506 -2.9506 -2.9383 -2.9383 -0.2925 -0.2925 -0.1162 -0.1162 1.4498 1.4498 2.7890 2.7890 4.8088 4.8088 4.8536 4.8536 5.3773 5.3773 5.9856 5.9856 7.4607 7.4607 7.8713 7.8713 7.9083 7.9083 7.9150 7.9150 9.8477 9.8477 10.7005 10.7005 11.5401 11.5401 14.0704 14.0704 14.3601 14.3601 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 0.1203-0.0000 ( 4797 PWs) bands (ev): -67.3756 -67.3756 -67.3756 -67.3756 -34.3111 -34.3111 -34.3108 -34.3108 -34.0320 -34.0320 -34.0317 -34.0317 -34.0131 -34.0131 -34.0128 -34.0128 -6.7655 -6.7655 -6.1717 -6.1717 -3.9185 -3.9185 -3.5712 -3.5712 0.3406 0.3406 0.7976 0.7976 1.7759 1.7759 3.9147 3.9147 4.0855 4.0855 4.9912 4.9912 5.0817 5.0817 5.5918 5.5918 7.2249 7.2249 7.4013 7.4013 7.4863 7.4863 7.5867 7.5867 10.0750 10.0750 10.2781 10.2781 12.5072 12.5072 12.6876 12.6876 14.3421 14.3421 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 0.1203 0.1286 ( 4766 PWs) bands (ev): -67.3756 -67.3756 -67.3755 -67.3755 -34.3110 -34.3110 -34.3108 -34.3108 -34.0318 -34.0318 -34.0317 -34.0317 -34.0130 -34.0130 -34.0128 -34.0128 -6.6358 -6.6358 -6.3420 -6.3420 -3.8280 -3.8280 -3.6543 -3.6543 0.5708 0.5708 0.7802 0.7802 2.0335 2.0335 3.1171 3.1171 4.3401 4.3401 5.0135 5.0135 5.0587 5.0587 5.2096 5.2096 7.4193 7.4193 7.4227 7.4227 7.4651 7.4651 7.5279 7.5279 10.3691 10.3691 10.9313 10.9313 12.2099 12.2099 13.7037 13.7037 14.3558 14.3558 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 0.2406-0.0000 ( 4750 PWs) bands (ev): -67.3755 -67.3755 -67.3755 -67.3755 -34.3110 -34.3110 -34.3109 -34.3109 -34.0319 -34.0319 -34.0317 -34.0317 -34.0130 -34.0130 -34.0128 -34.0128 -6.1549 -6.1549 -5.6013 -5.6013 -5.1710 -5.1710 -4.6891 -4.6891 1.1803 1.1803 2.3874 2.3874 2.6302 2.6302 3.7057 3.7057 4.3166 4.3166 4.9074 4.9074 5.5815 5.5815 5.6737 5.6737 5.8204 5.8204 6.2693 6.2693 6.4666 6.4666 6.5584 6.5584 10.3334 10.3334 11.2003 11.2003 12.1774 12.1774 14.2414 14.2414 14.4685 14.4685 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 0.2406 0.1286 ( 4790 PWs) bands (ev): -67.3756 -67.3756 -67.3756 -67.3756 -34.3110 -34.3110 -34.3109 -34.3109 -34.0319 -34.0319 -34.0318 -34.0318 -34.0130 -34.0130 -34.0129 -34.0129 -6.0354 -6.0354 -5.7644 -5.7644 -5.0511 -5.0511 -4.8150 -4.8150 1.6239 1.6239 2.3949 2.3949 2.8517 2.8517 3.7192 3.7192 3.8770 3.8770 4.2232 4.2232 5.6040 5.6040 5.6500 5.6500 5.8731 5.8731 6.0258 6.0258 6.4896 6.4896 6.5355 6.5355 11.4474 11.4474 12.3779 12.3779 12.4183 12.4183 13.9631 13.9631 14.2005 14.2005 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 = 0.1250-0.0000-0.0000 ( 4777 PWs) bands (ev): -67.3746 -67.3746 -67.3745 -67.3745 -34.3138 -34.3138 -34.3135 -34.3135 -34.0338 -34.0338 -34.0337 -34.0337 -34.0173 -34.0173 -34.0168 -34.0168 -6.7441 -6.7441 -6.1523 -6.1523 -2.8057 -2.8057 -2.7862 -2.7862 -0.1656 -0.1656 0.1744 0.1744 1.1848 1.1848 3.7839 3.7839 3.8847 3.8847 4.1064 4.1064 5.2130 5.2130 6.1220 6.1220 6.8605 6.8605 6.9180 6.9180 7.1267 7.1267 7.6097 7.6097 9.3726 9.3726 10.8242 10.8242 11.5491 11.5491 14.2312 14.2312 14.5207 14.5207 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 = 0.1250-0.0000 0.1286 ( 4800 PWs) bands (ev): -67.3746 -67.3746 -67.3745 -67.3745 -34.3137 -34.3137 -34.3136 -34.3136 -34.0338 -34.0338 -34.0337 -34.0337 -34.0172 -34.0172 -34.0170 -34.0170 -6.6144 -6.6144 -6.3213 -6.3213 -2.7841 -2.7841 -2.7697 -2.7697 -0.0950 -0.0950 0.0750 0.0750 1.7028 1.7028 3.0278 3.0278 3.8171 3.8171 3.8973 3.8973 5.5198 5.5198 6.0249 6.0249 6.9461 6.9461 6.9919 6.9919 7.2948 7.2948 7.5351 7.5351 9.6605 9.6605 10.5990 10.5990 11.7910 11.7910 14.4208 14.4208 15.1332 15.1332 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 = 0.1250 0.1203-0.0000 ( 4773 PWs) bands (ev): -67.3746 -67.3746 -67.3745 -67.3745 -34.3138 -34.3138 -34.3135 -34.3135 -34.0339 -34.0339 -34.0337 -34.0337 -34.0172 -34.0172 -34.0169 -34.0169 -6.5391 -6.5391 -5.9605 -5.9605 -3.7220 -3.7220 -3.3882 -3.3882 0.5578 0.5578 0.9482 0.9482 1.9371 1.9371 4.0056 4.0056 4.0944 4.0944 4.1136 4.1136 4.3914 4.3914 5.5989 5.5989 6.2438 6.2438 6.3329 6.3329 7.3702 7.3702 7.5355 7.5355 10.1048 10.1048 10.4156 10.4156 12.6213 12.6213 12.8421 12.8421 15.4505 15.4505 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 = 0.1250 0.1203 0.1286 ( 4781 PWs) bands (ev): -67.3746 -67.3746 -67.3745 -67.3745 -34.3137 -34.3137 -34.3136 -34.3136 -34.0338 -34.0338 -34.0337 -34.0337 -34.0172 -34.0172 -34.0170 -34.0170 -6.4122 -6.4122 -6.1258 -6.1258 -3.6353 -3.6353 -3.4682 -3.4682 0.7562 0.7562 0.9336 0.9336 2.2259 2.2259 3.3259 3.3259 4.0500 4.0500 4.1314 4.1314 4.5285 4.5285 5.3036 5.3036 6.2869 6.2869 6.2932 6.2932 7.4506 7.4506 7.5090 7.5090 10.3814 10.3814 10.9789 10.9789 12.3316 12.3316 14.0753 14.0753 14.6541 14.6541 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 = 0.1250 0.2406-0.0000 ( 4767 PWs) bands (ev): -67.3745 -67.3745 -67.3745 -67.3745 -34.3138 -34.3138 -34.3136 -34.3136 -34.0339 -34.0339 -34.0338 -34.0338 -34.0171 -34.0171 -34.0170 -34.0170 -5.9326 -5.9326 -5.3938 -5.3938 -4.9573 -4.9573 -4.4897 -4.4897 1.4157 1.4157 2.6134 2.6134 2.6856 2.6856 3.6005 3.6005 4.3080 4.3080 4.5830 4.5830 4.8494 4.8494 5.0865 5.0865 5.2721 5.2721 5.3971 5.3971 6.2703 6.2703 6.6111 6.6111 10.5735 10.5735 11.4827 11.4827 12.0709 12.0709 14.1533 14.1533 14.2342 14.2342 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 = 0.1250 0.2406 0.1286 ( 4765 PWs) bands (ev): -67.3745 -67.3745 -67.3745 -67.3745 -34.3137 -34.3137 -34.3136 -34.3136 -34.0338 -34.0338 -34.0338 -34.0338 -34.0171 -34.0171 -34.0170 -34.0170 -5.8157 -5.8157 -5.5515 -5.5515 -4.8414 -4.8414 -4.6119 -4.6119 1.8318 1.8318 2.5019 2.5019 3.0522 3.0522 3.6749 3.6749 3.9407 3.9407 4.1935 4.1935 4.8354 4.8354 4.9096 4.9096 5.1409 5.1409 5.2882 5.2882 6.2961 6.2961 6.4113 6.4113 11.6186 11.6186 12.2870 12.2870 12.6854 12.6854 13.8401 13.8401 14.2413 14.2413 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 = 0.2500-0.0000-0.0000 ( 4771 PWs) bands (ev): -67.3721 -67.3721 -67.3721 -67.3721 -34.3213 -34.3213 -34.3212 -34.3212 -34.0454 -34.0454 -34.0454 -34.0454 -34.0193 -34.0193 -34.0190 -34.0190 -6.0703 -6.0703 -5.5228 -5.5228 -2.3882 -2.3882 -2.3743 -2.3743 0.4242 0.4242 0.7176 0.7176 1.6166 1.6166 2.1175 2.1175 2.2440 2.2440 4.7627 4.7627 4.8902 4.8902 4.9671 4.9671 5.4893 5.4893 5.6339 5.6339 6.8376 6.8376 7.0041 7.0041 9.1601 9.1601 11.0547 11.0547 11.5079 11.5079 14.2071 14.2071 14.4813 14.4813 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 = 0.2500-0.0000 0.1286 ( 4772 PWs) bands (ev): -67.3721 -67.3721 -67.3721 -67.3721 -34.3213 -34.3213 -34.3212 -34.3212 -34.0455 -34.0455 -34.0454 -34.0454 -34.0192 -34.0192 -34.0190 -34.0190 -5.9491 -5.9491 -5.6776 -5.6776 -2.3731 -2.3731 -2.3633 -2.3633 0.4855 0.4855 0.6317 0.6317 1.8355 1.8355 2.0419 2.0419 2.5830 2.5830 3.7741 3.7741 4.9305 4.9305 4.9883 4.9883 5.5866 5.5866 5.6546 5.6546 6.9727 6.9727 7.1642 7.1642 9.3865 9.3865 10.2268 10.2268 12.4888 12.4888 14.6591 14.6591 14.6731 14.6731 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 = 0.2500 0.1203-0.0000 ( 4768 PWs) bands (ev): -67.3721 -67.3721 -67.3721 -67.3721 -34.3213 -34.3213 -34.3212 -34.3212 -34.0454 -34.0454 -34.0454 -34.0454 -34.0193 -34.0193 -34.0190 -34.0190 -5.8700 -5.8700 -5.3354 -5.3354 -3.1806 -3.1806 -2.8976 -2.8976 0.9999 0.9999 1.1681 1.1681 1.8422 1.8422 2.5456 2.5456 2.9819 2.9819 4.0357 4.0357 4.1657 4.1657 4.8341 4.8341 5.0100 5.0100 5.8053 5.8053 6.7179 6.7179 7.1804 7.1804 10.0044 10.0044 10.7916 10.7916 12.2854 12.2854 13.2343 13.2343 14.1051 14.1051 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 = 0.2500 0.1203 0.1286 ( 4763 PWs) bands (ev): -67.3721 -67.3721 -67.3721 -67.3721 -34.3213 -34.3213 -34.3212 -34.3212 -34.0454 -34.0454 -34.0454 -34.0454 -34.0192 -34.0192 -34.0191 -34.0191 -5.7515 -5.7515 -5.4864 -5.4864 -3.1068 -3.1068 -2.9652 -2.9652 1.0589 1.0589 1.1409 1.1409 2.1303 2.1303 2.4713 2.4713 3.1530 3.1530 3.9916 3.9916 4.1027 4.1027 4.2716 4.2716 5.1394 5.1394 5.6470 5.6470 6.8063 6.8063 7.0696 7.0696 10.1811 10.1811 10.8061 10.8061 12.6746 12.6746 14.0614 14.0614 14.3344 14.3344 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 = 0.2500 0.2406-0.0000 ( 4771 PWs) bands (ev): -67.3721 -67.3721 -67.3721 -67.3721 -34.3213 -34.3213 -34.3213 -34.3213 -34.0455 -34.0455 -34.0454 -34.0454 -34.0192 -34.0192 -34.0191 -34.0191 -5.2791 -5.2791 -4.7845 -4.7845 -4.3383 -4.3383 -3.9172 -3.9172 1.7678 1.7678 2.0707 2.0707 2.5126 2.5126 2.7999 2.7999 3.0574 3.0574 3.5736 3.5736 3.7751 3.7751 4.6024 4.6024 5.0408 5.0408 5.7591 5.7591 6.1210 6.1210 6.7702 6.7702 11.0600 11.0600 11.4423 11.4423 11.9949 11.9949 12.7917 12.7917 13.3032 13.3032 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 = 0.2500 0.2406 0.1286 ( 4758 PWs) bands (ev): -67.3721 -67.3721 -67.3721 -67.3721 -34.3213 -34.3213 -34.3213 -34.3213 -34.0455 -34.0455 -34.0454 -34.0454 -34.0192 -34.0192 -34.0191 -34.0191 -5.1702 -5.1702 -4.9268 -4.9268 -4.2344 -4.2344 -4.0269 -4.0269 1.8737 1.8737 2.0169 2.0169 2.7635 2.7635 2.9924 2.9924 3.0046 3.0046 3.5754 3.5754 3.9231 3.9231 4.6247 4.6247 4.7448 4.7448 5.1440 5.1440 6.1909 6.1909 6.4490 6.4490 11.3648 11.3648 11.8104 11.8104 12.7672 12.7672 13.2939 13.2939 13.4773 13.4773 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 = 0.3750-0.0000-0.0000 ( 4747 PWs) bands (ev): -67.3697 -67.3697 -67.3697 -67.3697 -34.3304 -34.3304 -34.3303 -34.3303 -34.0595 -34.0595 -34.0594 -34.0594 -34.0173 -34.0173 -34.0170 -34.0170 -4.9855 -4.9855 -4.5098 -4.5098 -2.3964 -2.3964 -2.2559 -2.2559 0.6836 0.6836 0.8198 0.8198 1.4128 1.4128 1.7325 1.7325 2.9793 2.9793 3.0432 3.0432 3.3018 3.3018 4.1967 4.1967 4.3672 4.3672 5.8313 5.8313 6.4239 6.4239 7.1842 7.1842 9.6779 9.6779 10.2300 10.2300 12.2607 12.2607 12.6251 12.6251 12.9571 12.9571 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 = 0.3750-0.0000 0.1286 ( 4764 PWs) bands (ev): -67.3697 -67.3697 -67.3697 -67.3697 -34.3304 -34.3304 -34.3303 -34.3303 -34.0595 -34.0595 -34.0594 -34.0594 -34.0172 -34.0172 -34.0171 -34.0171 -4.8784 -4.8784 -4.6421 -4.6421 -2.3568 -2.3568 -2.2870 -2.2870 0.7208 0.7208 0.7828 0.7828 1.4861 1.4861 1.6471 1.6471 2.9769 2.9769 3.0231 3.0231 3.7834 3.7834 4.2340 4.2340 4.3374 4.3374 4.9724 4.9724 6.8055 6.8055 7.2030 7.2030 9.5734 9.5734 9.6592 9.6592 12.5274 12.5274 13.0414 13.0414 13.7832 13.7832 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 = 0.3750 0.1203-0.0000 ( 4760 PWs) bands (ev): -67.3697 -67.3697 -67.3697 -67.3697 -34.3304 -34.3304 -34.3304 -34.3304 -34.0595 -34.0595 -34.0594 -34.0594 -34.0173 -34.0173 -34.0171 -34.0171 -4.7979 -4.7979 -4.3373 -4.3373 -2.6444 -2.6444 -2.5234 -2.5234 0.1626 0.1626 0.2726 0.2726 2.0655 2.0655 2.2550 2.2550 2.4098 2.4098 2.7260 2.7260 3.8290 3.8290 4.7732 4.7732 4.9416 4.9416 6.0121 6.0121 6.0460 6.0460 7.0881 7.0881 9.9132 9.9132 10.4949 10.4949 11.6282 11.6282 12.6998 12.6998 12.7323 12.7323 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 = 0.3750 0.1203 0.1286 ( 4747 PWs) bands (ev): -67.3697 -67.3697 -67.3697 -67.3697 -34.3304 -34.3304 -34.3304 -34.3304 -34.0595 -34.0595 -34.0594 -34.0594 -34.0172 -34.0172 -34.0171 -34.0171 -4.6940 -4.6940 -4.4651 -4.4651 -2.6085 -2.6085 -2.5482 -2.5482 0.1751 0.1751 0.2300 0.2300 2.0959 2.0959 2.1968 2.1968 2.5647 2.5647 2.7044 2.7044 4.1587 4.1587 4.8391 4.8391 4.9245 4.9245 5.2160 5.2160 6.3894 6.3894 6.9593 6.9593 9.7207 9.7207 10.0899 10.0899 11.9702 11.9702 12.6142 12.6142 13.7524 13.7524 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 = 0.3750 0.2406-0.0000 ( 4759 PWs) bands (ev): -67.3697 -67.3697 -67.3697 -67.3697 -34.3304 -34.3304 -34.3304 -34.3304 -34.0595 -34.0595 -34.0595 -34.0595 -34.0173 -34.0173 -34.0172 -34.0172 -4.2549 -4.2549 -3.8445 -3.8445 -3.4418 -3.4418 -3.1412 -3.1412 0.1976 0.1976 0.4108 0.4108 0.9349 0.9349 1.1747 1.1747 3.3408 3.3408 4.2046 4.2046 4.3111 4.3111 5.0550 5.0550 5.1207 5.1207 5.8262 5.8262 6.4672 6.4672 6.8650 6.8650 10.1854 10.1854 10.6822 10.6822 11.3433 11.3433 12.1388 12.1388 12.9986 12.9986 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 = 0.3750 0.2406 0.1286 ( 4761 PWs) bands (ev): -67.3697 -67.3697 -67.3697 -67.3697 -34.3304 -34.3304 -34.3304 -34.3304 -34.0595 -34.0595 -34.0595 -34.0595 -34.0172 -34.0172 -34.0172 -34.0172 -4.1624 -4.1624 -3.9595 -3.9595 -3.3650 -3.3650 -3.2163 -3.2163 0.2355 0.2355 0.3427 0.3427 0.9834 0.9834 1.1042 1.1042 3.6691 3.6691 4.1027 4.1027 4.6128 4.6128 5.0214 5.0214 5.1947 5.1947 5.7847 5.7847 6.0594 6.0594 6.5098 6.5098 10.1693 10.1693 10.5724 10.5724 11.3113 11.3113 11.8191 11.8191 13.9678 13.9678 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 =-0.5000 0.0000 0.0000 ( 4732 PWs) bands (ev): -67.3687 -67.3687 -67.3687 -67.3687 -34.3346 -34.3346 -34.3346 -34.3346 -34.0650 -34.0650 -34.0650 -34.0650 -34.0160 -34.0160 -34.0160 -34.0160 -3.5996 -3.5996 -3.5996 -3.5996 -3.2362 -3.2362 -3.2362 -3.2362 1.4069 1.4069 1.4069 1.4069 1.4253 1.4253 1.4253 1.4253 2.6971 2.6971 2.6971 2.6971 2.9415 2.9415 2.9415 2.9415 4.8889 4.8889 4.8889 4.8889 6.9833 6.9833 6.9833 6.9833 10.4925 10.4925 10.4925 10.4925 11.1238 11.1238 11.1238 11.1238 14.1398 14.1398 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 =-0.5000 0.0000 0.1286 ( 4736 PWs) bands (ev): -67.3687 -67.3687 -67.3687 -67.3687 -34.3346 -34.3346 -34.3346 -34.3346 -34.0650 -34.0650 -34.0650 -34.0650 -34.0161 -34.0161 -34.0160 -34.0160 -3.5196 -3.5196 -3.5195 -3.5195 -3.3289 -3.3289 -3.3288 -3.3288 1.3308 1.3308 1.3309 1.3309 1.5049 1.5049 1.5049 1.5049 2.7468 2.7468 2.7468 2.7468 2.8831 2.8831 2.8833 2.8833 5.2944 5.2944 5.2952 5.2952 6.4249 6.4249 6.4255 6.4255 10.1506 10.1506 10.1510 10.1510 11.4701 11.4701 11.4712 11.4712 15.0999 15.1013 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 =-0.5000 0.1203 0.0000 ( 4752 PWs) bands (ev): -67.3687 -67.3687 -67.3687 -67.3687 -34.3346 -34.3346 -34.3346 -34.3346 -34.0651 -34.0651 -34.0650 -34.0650 -34.0161 -34.0161 -34.0161 -34.0161 -3.4656 -3.4656 -3.4654 -3.4654 -3.1389 -3.1389 -3.1388 -3.1388 0.4893 0.4893 0.4898 0.4898 0.6674 0.6674 0.6677 0.6677 3.6240 3.6240 3.6242 3.6242 3.7782 3.7782 3.7789 3.7789 5.1166 5.1166 5.1167 5.1167 6.9329 6.9329 6.9333 6.9333 10.1290 10.1290 10.1291 10.1291 11.1090 11.1090 11.1104 11.1104 14.0755 14.0805 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 =-0.5000 0.1203 0.1286 ( 4752 PWs) bands (ev): -67.3687 -67.3687 -67.3687 -67.3687 -34.3346 -34.3346 -34.3346 -34.3346 -34.0651 -34.0651 -34.0650 -34.0650 -34.0161 -34.0161 -34.0161 -34.0161 -3.4032 -3.4032 -3.3837 -3.3837 -3.2310 -3.2310 -3.2083 -3.2083 0.4739 0.4739 0.5296 0.5296 0.6146 0.6146 0.6593 0.6593 3.6304 3.6304 3.7060 3.7060 3.7641 3.7641 3.8082 3.8082 5.4477 5.4477 5.4647 5.4647 6.4578 6.4578 6.4858 6.4858 9.8790 9.8790 9.9177 9.9177 11.1047 11.1047 11.1109 11.1109 14.9054 14.9055 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 =-0.5000 0.2406 0.0000 ( 4750 PWs) bands (ev): -67.3687 -67.3687 -67.3687 -67.3687 -34.3347 -34.3347 -34.3346 -34.3346 -34.0651 -34.0651 -34.0650 -34.0650 -34.0161 -34.0161 -34.0161 -34.0161 -3.1644 -3.1644 -3.1639 -3.1639 -2.9831 -2.9831 -2.9829 -2.9829 -0.3361 -0.3361 -0.3358 -0.3358 -0.2008 -0.2008 -0.2000 -0.2000 4.4714 4.4714 4.4719 4.4719 4.7396 4.7396 4.7405 4.7405 5.4821 5.4821 5.4821 5.4821 6.7880 6.7880 6.7885 6.7885 9.8595 9.8595 9.8599 9.8599 11.1315 11.1315 11.1333 11.1333 13.9363 13.9386 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 =-0.5000 0.2406 0.1286 ( 4756 PWs) bands (ev): -67.3687 -67.3687 -67.3687 -67.3687 -34.3347 -34.3347 -34.3347 -34.3347 -34.0651 -34.0651 -34.0651 -34.0651 -34.0161 -34.0161 -34.0161 -34.0161 -3.1424 -3.1424 -3.1115 -3.1115 -3.0326 -3.0326 -2.9981 -2.9981 -0.3565 -0.3565 -0.2879 -0.2879 -0.2844 -0.2844 -0.2222 -0.2222 4.5910 4.5910 4.6644 4.6644 4.7148 4.7148 4.7658 4.7658 5.7005 5.7005 5.7046 5.7046 6.4483 6.4483 6.4919 6.4919 9.6787 9.6787 9.6853 9.6853 10.7059 10.7059 10.7479 10.7479 14.8015 14.8016 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 8.3552 ev ! total energy = -328.49557691 Ry Harris-Foulkes estimate = -328.49557691 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -200.49596814 Ry hartree contribution = 115.42612137 Ry xc contribution = -65.81302172 Ry ewald contribution = -177.61270842 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgxBCx2.save init_run : 1.39s CPU 1.66s WALL ( 1 calls) electrons : 25.94s CPU 27.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.31s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 22.74s CPU 23.63s WALL ( 8 calls) sum_band : 3.00s CPU 3.06s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.14s CPU 0.14s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 510 calls) cegterg : 22.06s CPU 22.45s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.20s WALL ( 240 calls) addusdens : 0.11s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 13.51s CPU 13.89s WALL ( 989 calls) s_psi : 0.70s CPU 0.67s WALL ( 989 calls) g_psi : 0.06s CPU 0.04s WALL ( 719 calls) cdiaghg : 6.04s CPU 6.11s WALL ( 959 calls) cegterg:over : 0.82s CPU 0.89s WALL ( 719 calls) cegterg:upda : 0.76s CPU 0.73s WALL ( 719 calls) cegterg:last : 0.20s CPU 0.25s WALL ( 240 calls) cdiaghg:chol : 0.39s CPU 0.36s WALL ( 959 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 959 calls) cdiaghg:para : 0.43s CPU 0.37s WALL ( 1918 calls) Called by h_psi: h_psi:vloc : 11.53s CPU 11.87s WALL ( 989 calls) h_psi:vnl : 1.91s CPU 1.95s WALL ( 989 calls) add_vuspsi : 0.79s CPU 0.77s WALL ( 989 calls) General routines calbec : 1.48s CPU 1.53s WALL ( 1229 calls) fft : 0.10s CPU 0.08s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 12.72s CPU 12.99s WALL ( 185940 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 5.21s CPU 5.44s WALL ( 186271 calls) PWSCF : 29.89s CPU 34.65s WALL This run was terminated on: 16:16:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=