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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 37 20 6 1990 816 136 Max 39 21 7 1995 853 143 Sum 1353 749 221 71729 30281 4981 bravais-lattice index = 14 lattice parameter (alat) = 7.1660 a.u. unit-cell volume = 717.7748 (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 = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.166030 celldm(2)= 1.000000 celldm(3)= 1.950529 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.950529 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.512682 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 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 Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1708938), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.1708938), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.1708938), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.1708938), wk = 0.0185185 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1708938), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1708938), wk = 0.0740741 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 -0.5000000 0.1708938), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1708938), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.5000000 0.1708938), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1708938), wk = 0.0185185 k( 21) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 -0.0000000 -0.1708938), wk = 0.0370370 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.0000000 -0.1708938), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 -0.1708938), wk = 0.0185185 k( 27) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 28) = ( 0.3333333 0.1666667 -0.1708938), wk = 0.0740741 k( 29) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.1666667 -0.1708938), wk = 0.0370370 k( 31) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( -0.5000000 0.3333333 -0.1708938), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 -0.3333333), wk = 0.0185185 k( 27) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 28) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 29) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0370370 k( 31) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 71729 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 30281 G-vectors FFT dimensions: ( 32, 32, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 224, 58) NL pseudopotentials 0.31 Mb ( 112, 180) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 1993) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 224, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.32 Mb ( 180, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.98900, renormalised to 48.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 8.4 secs total energy = -224.72211355 Ry Harris-Foulkes estimate = -225.62465734 Ry estimated scf accuracy < 1.32546675 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 5.6 total cpu time spent up to now is 13.2 secs total energy = -224.99711965 Ry Harris-Foulkes estimate = -225.45047035 Ry estimated scf accuracy < 0.83409295 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.9 secs total energy = -225.21407407 Ry Harris-Foulkes estimate = -225.22341317 Ry estimated scf accuracy < 0.02190229 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 8.7 total cpu time spent up to now is 23.3 secs total energy = -225.22098850 Ry Harris-Foulkes estimate = -225.22259922 Ry estimated scf accuracy < 0.00320953 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 6.1 total cpu time spent up to now is 27.8 secs total energy = -225.22119807 Ry Harris-Foulkes estimate = -225.22393690 Ry estimated scf accuracy < 0.01044446 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 4.7 total cpu time spent up to now is 31.3 secs total energy = -225.22223208 Ry Harris-Foulkes estimate = -225.22227016 Ry estimated scf accuracy < 0.00015680 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 4.3 total cpu time spent up to now is 35.4 secs total energy = -225.22229365 Ry Harris-Foulkes estimate = -225.22231269 Ry estimated scf accuracy < 0.00009111 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 1.2 total cpu time spent up to now is 37.8 secs total energy = -225.22230050 Ry Harris-Foulkes estimate = -225.22230565 Ry estimated scf accuracy < 0.00001729 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 2.8 total cpu time spent up to now is 40.6 secs total energy = -225.22230401 Ry Harris-Foulkes estimate = -225.22230681 Ry estimated scf accuracy < 0.00002673 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 43.1 secs total energy = -225.22230486 Ry Harris-Foulkes estimate = -225.22230519 Ry estimated scf accuracy < 0.00000161 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 4.0 total cpu time spent up to now is 46.6 secs total energy = -225.22230532 Ry Harris-Foulkes estimate = -225.22230541 Ry estimated scf accuracy < 0.00000053 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.8 total cpu time spent up to now is 49.6 secs total energy = -225.22230536 Ry Harris-Foulkes estimate = -225.22230537 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 4.2 total cpu time spent up to now is 54.0 secs total energy = -225.22230537 Ry Harris-Foulkes estimate = -225.22230538 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 1.0 total cpu time spent up to now is 56.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3775 PWs) bands (ev): -31.0874 -31.0874 -31.0740 -31.0740 -12.5574 -12.5574 -12.3770 -12.3770 -12.1104 -12.1104 -12.0220 -12.0220 -11.9710 -11.9710 -11.9376 -11.9376 -7.0776 -7.0776 -6.5672 -6.5672 -0.8017 -0.8017 -0.7839 -0.7839 0.8547 0.8547 0.8568 0.8568 2.2399 2.2399 2.9390 2.9390 2.9427 2.9427 3.4411 3.4411 3.5769 3.5769 4.1589 4.1589 7.9321 7.9321 8.2621 8.2621 8.7385 8.7385 10.3739 10.3739 10.7860 10.7860 11.6411 11.6411 11.6440 11.6440 12.7559 12.7559 12.7601 12.7601 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 0.0000 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 0.1709 ( 3786 PWs) bands (ev): -31.0840 -31.0840 -31.0773 -31.0773 -12.5036 -12.5036 -12.4111 -12.4111 -12.1010 -12.1010 -12.0591 -12.0591 -11.9627 -11.9627 -11.9460 -11.9460 -6.9501 -6.9501 -6.6954 -6.6954 -0.8031 -0.8031 -0.7956 -0.7956 0.8581 0.8581 0.8591 0.8591 2.5809 2.5809 2.9375 2.9375 2.9394 2.9394 3.1995 3.1995 3.6481 3.6481 3.9197 3.9197 8.0087 8.0087 8.1732 8.1732 8.8959 8.8959 9.8645 9.8645 11.3268 11.3268 11.6236 11.6236 11.6250 11.6250 12.4429 12.4429 12.4445 12.4446 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 0.0000 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 0.1667-0.0000 ( 3771 PWs) bands (ev): -31.0851 -31.0851 -31.0719 -31.0719 -12.5451 -12.5451 -12.3881 -12.3881 -12.1213 -12.1213 -12.0356 -12.0356 -11.9866 -11.9866 -11.9523 -11.9523 -6.9283 -6.9283 -6.4909 -6.4909 -1.9662 -1.9662 -0.7615 -0.7615 0.9772 0.9772 1.5807 1.5807 2.1193 2.1193 2.5070 2.5070 3.0729 3.0729 3.5750 3.5750 4.2440 4.2440 5.0124 5.0124 7.3878 7.3878 7.6452 7.6452 8.1895 8.1895 9.7477 9.7477 10.5775 10.5775 11.4786 11.4786 12.3284 12.3284 12.6143 12.6143 12.8807 12.8807 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 0.0000 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 0.1667 0.1709 ( 3790 PWs) bands (ev): -31.0818 -31.0818 -31.0752 -31.0752 -12.4966 -12.4966 -12.4158 -12.4158 -12.1129 -12.1129 -12.0691 -12.0691 -11.9797 -11.9797 -11.9617 -11.9617 -6.8275 -6.8275 -6.5902 -6.5902 -1.9662 -1.9662 -0.7696 -0.7696 0.9795 0.9795 1.5476 1.5476 2.0934 2.0934 2.8910 2.8910 3.0734 3.0734 3.5339 3.5339 3.8818 3.8818 5.0281 5.0281 7.4154 7.4154 7.5858 7.5858 8.3107 8.3107 9.1978 9.1978 11.4146 11.4146 11.5840 11.5840 12.2113 12.2113 12.6518 12.6518 12.8769 12.8770 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 0.3333-0.0000 ( 3778 PWs) bands (ev): -31.0807 -31.0807 -31.0677 -31.0677 -12.5235 -12.5235 -12.4209 -12.4209 -12.1485 -12.1485 -12.0806 -12.0806 -11.9879 -11.9879 -11.9702 -11.9702 -6.6649 -6.6649 -6.1805 -6.1805 -3.3902 -3.3902 -0.6683 -0.6683 0.4279 0.4279 1.2586 1.2586 3.1965 3.1965 3.4058 3.4058 3.5845 3.5845 3.7506 3.7506 4.4756 4.4756 6.3938 6.3938 6.4102 6.4102 6.6330 6.6330 6.7485 6.7485 9.0315 9.0315 10.9516 10.9516 11.0415 11.0415 12.8968 12.8968 12.9770 12.9770 13.0138 13.0138 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 0.3333 0.1709 ( 3789 PWs) bands (ev): -31.0775 -31.0775 -31.0709 -31.0709 -12.4880 -12.4880 -12.4332 -12.4332 -12.1443 -12.1443 -12.1006 -12.1006 -11.9914 -11.9914 -11.9791 -11.9791 -6.6446 -6.6446 -6.1939 -6.1939 -3.3892 -3.3892 -0.6772 -0.6772 0.4037 0.4037 1.2600 1.2600 3.3533 3.3533 3.4142 3.4142 3.6737 3.6737 3.7567 3.7567 4.2647 4.2647 6.3137 6.3137 6.3714 6.3714 6.6077 6.6077 6.9234 6.9234 8.5387 8.5387 11.3687 11.3687 11.5645 11.5645 12.6904 12.6904 12.9210 12.9210 13.1346 13.1346 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 = 0.0000-0.5000 0.0000 ( 3792 PWs) bands (ev): -31.0785 -31.0785 -31.0656 -31.0656 -12.5146 -12.5146 -12.4432 -12.4432 -12.1628 -12.1628 -12.1007 -12.1007 -11.9848 -11.9848 -11.9747 -11.9747 -6.5749 -6.5749 -5.8279 -5.8279 -4.1123 -4.1123 -0.5564 -0.5564 -0.0630 -0.0630 1.4266 1.4266 3.6353 3.6353 3.6948 3.6948 3.7250 3.7250 4.3178 4.3178 4.8116 4.8116 5.7008 5.7008 5.9248 5.9248 6.1337 6.1337 6.9099 6.9099 8.7560 8.7560 10.8400 10.8400 11.1779 11.1779 13.5850 13.5851 13.6078 13.6078 13.7896 13.7897 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 = 0.0000-0.5000 0.1709 ( 3788 PWs) bands (ev): -31.0752 -31.0752 -31.0688 -31.0688 -12.4871 -12.4871 -12.4466 -12.4466 -12.1604 -12.1604 -12.1171 -12.1171 -11.9911 -11.9911 -11.9827 -11.9827 -6.5736 -6.5736 -5.8190 -5.8190 -4.1115 -4.1115 -0.5602 -0.5602 -0.0928 -0.0928 1.4277 1.4277 3.6501 3.6501 3.7208 3.7208 3.7596 3.7596 4.3070 4.3070 4.9905 4.9905 5.5883 5.5883 5.8925 5.8925 6.1117 6.1117 6.9767 6.9767 8.2510 8.2510 11.2349 11.2349 11.5889 11.5889 12.6783 12.6783 13.1384 13.1384 13.4015 13.4016 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 = 0.1667 0.1667-0.0000 ( 3777 PWs) bands (ev): -31.0829 -31.0829 -31.0698 -31.0698 -12.5342 -12.5342 -12.3975 -12.3975 -12.1276 -12.1276 -12.0344 -12.0344 -12.0161 -12.0161 -11.9703 -11.9703 -6.7751 -6.7751 -6.4216 -6.4216 -1.9533 -1.9533 -1.8533 -1.8533 1.4791 1.4791 1.8487 1.8487 2.2817 2.2817 2.3387 2.3387 2.7645 2.7645 4.3419 4.3419 4.5547 4.5547 4.9093 4.9093 7.2157 7.2157 7.5477 7.5477 8.1265 8.1265 8.9048 8.9048 10.6974 10.6974 10.9016 10.9016 12.1877 12.1877 13.0315 13.0315 13.4669 13.4669 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 = 0.1667 0.1667 0.1709 ( 3784 PWs) bands (ev): -31.0797 -31.0797 -31.0731 -31.0731 -12.4907 -12.4907 -12.4202 -12.4202 -12.1184 -12.1184 -12.0714 -12.0714 -12.0038 -12.0038 -11.9813 -11.9813 -6.6854 -6.6854 -6.5088 -6.5088 -1.9294 -1.9294 -1.8796 -1.8796 1.5447 1.5447 1.7120 1.7120 2.2910 2.2910 2.3194 2.3194 3.1741 3.1741 3.9344 3.9344 4.6400 4.6400 4.8287 4.8287 7.2990 7.2990 7.4579 7.4579 8.1965 8.1965 8.6289 8.6289 10.9507 10.9507 11.5131 11.5131 11.8805 11.8805 13.1666 13.1666 13.2655 13.2655 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 = 0.1667 0.3333-0.0000 ( 3781 PWs) bands (ev): -31.0785 -31.0785 -31.0656 -31.0656 -12.5157 -12.5157 -12.4257 -12.4257 -12.1466 -12.1466 -12.0786 -12.0786 -12.0174 -12.0174 -11.9938 -11.9938 -6.5025 -6.5025 -6.1289 -6.1289 -3.3196 -3.3196 -1.7521 -1.7521 0.5292 0.5292 2.2083 2.2083 2.4977 2.4977 3.4295 3.4295 3.6210 3.6210 4.1758 4.1758 4.5977 4.5977 4.8815 4.8815 6.9194 6.9194 7.3764 7.3764 7.8599 7.8599 8.6174 8.6174 9.8537 9.8537 11.4490 11.4490 12.1041 12.1041 13.0698 13.0698 13.7950 13.7950 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 = 0.1667 0.3333 0.1709 ( 3782 PWs) bands (ev): -31.0753 -31.0753 -31.0688 -31.0688 -12.4840 -12.4840 -12.4360 -12.4360 -12.1393 -12.1393 -12.0944 -12.0944 -12.0232 -12.0232 -12.0051 -12.0051 -6.4837 -6.4837 -6.1425 -6.1425 -3.3172 -3.3172 -1.7573 -1.7573 0.5301 0.5301 2.1714 2.1714 2.4975 2.4975 3.5512 3.5512 3.7523 3.7523 4.1866 4.1866 4.3843 4.3843 4.8610 4.8610 6.9150 6.9150 7.3639 7.3639 7.8825 7.8825 8.3778 8.3778 10.1051 10.1051 11.4233 11.4233 12.0865 12.0865 13.3330 13.3330 13.4772 13.4772 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 = 0.1667-0.5000 0.0000 ( 3788 PWs) bands (ev): -31.0763 -31.0763 -31.0635 -31.0635 -12.5083 -12.5083 -12.4454 -12.4454 -12.1578 -12.1578 -12.1007 -12.1007 -12.0128 -12.0128 -11.9996 -11.9996 -6.4170 -6.4170 -5.7818 -5.7818 -4.0324 -4.0324 -1.6573 -1.6573 0.1010 0.1010 2.6372 2.6372 2.7776 2.7776 3.1695 3.1695 3.9070 3.9070 4.5004 4.5004 4.7000 4.7000 4.9392 4.9392 5.8848 5.8848 7.4164 7.4164 8.2968 8.2968 8.6493 8.6493 9.5525 9.5525 11.6794 11.6794 11.9620 11.9620 13.0961 13.0961 14.0488 14.0488 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1709 ( 3798 PWs) bands (ev): -31.0731 -31.0731 -31.0667 -31.0667 -12.4838 -12.4838 -12.4485 -12.4485 -12.1526 -12.1526 -12.1110 -12.1110 -12.0231 -12.0231 -12.0096 -12.0096 -6.4159 -6.4159 -5.7758 -5.7758 -4.0305 -4.0305 -1.6625 -1.6625 0.0939 0.0939 2.6515 2.6515 2.7613 2.7613 3.1446 3.1446 3.9743 3.9743 4.5460 4.5460 4.6528 4.6528 5.0650 5.0650 5.7825 5.7825 7.3815 7.3815 8.2580 8.2580 8.4190 8.4190 9.7635 9.7635 11.2571 11.2571 12.1135 12.1135 13.4381 13.4381 14.0666 14.0666 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 = 0.3333 0.3333-0.0000 ( 3773 PWs) bands (ev): -31.0742 -31.0742 -31.0615 -31.0615 -12.5032 -12.5032 -12.4431 -12.4431 -12.1473 -12.1473 -12.0979 -12.0979 -12.0438 -12.0438 -12.0314 -12.0314 -6.0937 -6.0937 -5.9971 -5.9971 -3.2522 -3.2522 -3.0481 -3.0481 0.8202 0.8202 1.2994 1.2994 3.2756 3.2756 3.3311 3.3311 4.0507 4.0507 4.2481 4.2481 4.2734 4.2734 4.8716 4.8716 7.0590 7.0590 7.6553 7.6553 8.8837 8.8837 9.0418 9.0418 9.0755 9.0755 10.5943 10.5943 12.3161 12.3161 13.1363 13.1363 13.4642 13.4642 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 = 0.3333 0.3333 0.1709 ( 3780 PWs) bands (ev): -31.0710 -31.0710 -31.0647 -31.0647 -12.4802 -12.4802 -12.4479 -12.4479 -12.1353 -12.1353 -12.0878 -12.0878 -12.0723 -12.0723 -12.0465 -12.0465 -6.0679 -6.0679 -6.0195 -6.0195 -3.2030 -3.2030 -3.1010 -3.1010 0.9394 0.9394 1.1796 1.1796 3.2725 3.2725 3.2924 3.2924 4.2535 4.2535 4.2620 4.2620 4.2923 4.2923 4.6969 4.6969 7.1823 7.1823 7.4504 7.4504 8.8884 8.8884 8.8961 8.8961 9.3759 9.3759 9.9984 9.9984 12.9904 12.9904 13.7364 13.7364 13.7833 13.7833 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 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3780 PWs) bands (ev): -31.0720 -31.0720 -31.0594 -31.0594 -12.4985 -12.4985 -12.4568 -12.4568 -12.1505 -12.1505 -12.1176 -12.1176 -12.0449 -12.0449 -12.0411 -12.0411 -5.9917 -5.9917 -5.6928 -5.6928 -3.8607 -3.8607 -3.0381 -3.0381 0.5926 0.5926 1.6128 1.6128 2.5113 2.5113 3.1478 3.1478 4.2728 4.2728 4.5228 4.5228 4.9012 4.9012 5.1579 5.1579 6.2073 6.2073 8.1043 8.1043 8.5951 8.5951 9.3991 9.3991 9.8523 9.8523 9.9724 9.9724 12.3417 12.3417 12.9164 12.9164 14.1895 14.1895 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 0.8776 0.8776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1709 ( 3776 PWs) bands (ev): -31.0688 -31.0688 -31.0626 -31.0626 -12.4804 -12.4804 -12.4580 -12.4580 -12.1389 -12.1389 -12.1037 -12.1037 -12.0742 -12.0742 -12.0572 -12.0572 -5.9905 -5.9905 -5.6906 -5.6906 -3.8510 -3.8510 -3.0528 -3.0528 0.6213 0.6213 1.6121 1.6121 2.5019 2.5019 3.1087 3.1087 4.2722 4.2722 4.6009 4.6009 4.9006 4.9006 5.1916 5.1916 6.2643 6.2643 7.8619 7.8619 8.5210 8.5210 9.4280 9.4280 9.6246 9.6246 9.8670 9.8670 13.2727 13.2727 13.3732 13.3732 14.2406 14.2408 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 0.4605 0.4605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3796 PWs) bands (ev): -31.0698 -31.0698 -31.0574 -31.0574 -12.4947 -12.4947 -12.4677 -12.4677 -12.1477 -12.1477 -12.1354 -12.1354 -12.0605 -12.0605 -12.0446 -12.0446 -5.6534 -5.6534 -5.6464 -5.6464 -3.8619 -3.8619 -3.6179 -3.6179 1.1596 1.1596 1.1662 1.1662 1.8749 1.8749 2.6282 2.6282 4.9932 4.9932 4.9935 4.9935 5.2385 5.2385 5.2479 5.2479 5.8055 5.8055 8.2261 8.2261 8.6479 8.6479 8.6582 8.6582 10.5799 10.5799 10.5800 10.5800 11.7966 11.7966 13.8584 13.8584 13.9493 13.9493 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 =-0.5000-0.5000 0.1709 ( 3752 PWs) bands (ev): -31.0667 -31.0667 -31.0605 -31.0605 -12.4798 -12.4798 -12.4671 -12.4671 -12.1354 -12.1354 -12.1123 -12.1123 -12.0862 -12.0862 -12.0718 -12.0718 -5.6503 -5.6503 -5.6468 -5.6468 -3.8038 -3.8038 -3.6820 -3.6820 1.1612 1.1612 1.1645 1.1645 2.0571 2.0571 2.4333 2.4333 4.9932 4.9932 4.9934 4.9934 5.2430 5.2430 5.2477 5.2477 6.2452 6.2452 7.3674 7.3674 8.6185 8.6185 8.6236 8.6236 10.5803 10.5803 10.5804 10.5804 12.9124 12.9124 14.0135 14.0136 14.0260 14.0261 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 = 0.1667-0.0000-0.0000 ( 3771 PWs) bands (ev): -31.0851 -31.0851 -31.0719 -31.0719 -12.5451 -12.5451 -12.3881 -12.3881 -12.1213 -12.1213 -12.0356 -12.0356 -11.9866 -11.9866 -11.9523 -11.9523 -6.9283 -6.9283 -6.4909 -6.4909 -1.9663 -1.9663 -0.7616 -0.7616 0.9773 0.9773 1.5807 1.5807 2.1193 2.1193 2.5070 2.5070 3.0729 3.0729 3.5749 3.5749 4.2440 4.2440 5.0124 5.0124 7.3878 7.3878 7.6452 7.6452 8.1895 8.1895 9.7477 9.7477 10.5775 10.5775 11.4787 11.4787 12.3283 12.3283 12.6143 12.6143 12.8807 12.8807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1709 ( 3790 PWs) bands (ev): -31.0818 -31.0818 -31.0752 -31.0752 -12.4966 -12.4966 -12.4158 -12.4158 -12.1129 -12.1129 -12.0692 -12.0692 -11.9797 -11.9797 -11.9617 -11.9617 -6.8275 -6.8275 -6.5902 -6.5902 -1.9662 -1.9662 -0.7697 -0.7697 0.9796 0.9796 1.5477 1.5477 2.0933 2.0933 2.8909 2.8909 3.0734 3.0734 3.5338 3.5338 3.8818 3.8818 5.0282 5.0282 7.4154 7.4154 7.5857 7.5857 8.3107 8.3107 9.1978 9.1978 11.4146 11.4146 11.5841 11.5841 12.2112 12.2112 12.6518 12.6518 12.8762 12.8762 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 = 0.3333-0.0000-0.0000 ( 3778 PWs) bands (ev): -31.0807 -31.0807 -31.0677 -31.0677 -12.5235 -12.5235 -12.4209 -12.4209 -12.1485 -12.1485 -12.0806 -12.0806 -11.9879 -11.9879 -11.9702 -11.9702 -6.6648 -6.6648 -6.1805 -6.1805 -3.3902 -3.3902 -0.6684 -0.6684 0.4279 0.4279 1.2587 1.2587 3.1965 3.1965 3.4059 3.4059 3.5844 3.5844 3.7506 3.7506 4.4756 4.4756 6.3939 6.3939 6.4102 6.4102 6.6330 6.6330 6.7485 6.7485 9.0314 9.0314 10.9516 10.9516 11.0416 11.0416 12.8967 12.8967 12.9769 12.9769 13.0139 13.0139 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 = 0.3333-0.0000-0.1709 ( 3789 PWs) bands (ev): -31.0775 -31.0775 -31.0709 -31.0709 -12.4880 -12.4880 -12.4332 -12.4332 -12.1443 -12.1443 -12.1006 -12.1006 -11.9914 -11.9914 -11.9791 -11.9791 -6.6445 -6.6445 -6.1939 -6.1939 -3.3892 -3.3892 -0.6772 -0.6772 0.4038 0.4038 1.2601 1.2601 3.3533 3.3533 3.4143 3.4143 3.6736 3.6736 3.7566 3.7566 4.2647 4.2647 6.3138 6.3138 6.3715 6.3715 6.6077 6.6077 6.9234 6.9234 8.5387 8.5387 11.3688 11.3688 11.5645 11.5645 12.6904 12.6904 12.9210 12.9210 13.1345 13.1346 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 ( 3792 PWs) bands (ev): -31.0785 -31.0785 -31.0656 -31.0656 -12.5146 -12.5146 -12.4432 -12.4432 -12.1628 -12.1628 -12.1007 -12.1007 -11.9848 -11.9848 -11.9747 -11.9747 -6.5748 -6.5748 -5.8280 -5.8280 -4.1124 -4.1124 -0.5565 -0.5565 -0.0630 -0.0630 1.4267 1.4267 3.6353 3.6353 3.6949 3.6949 3.7248 3.7248 4.3178 4.3178 4.8115 4.8115 5.7009 5.7009 5.9249 5.9249 6.1337 6.1337 6.9099 6.9099 8.7559 8.7559 10.8401 10.8401 11.1779 11.1779 13.5849 13.5849 13.6078 13.6078 13.7896 13.7896 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 0.0000-0.1709 ( 3788 PWs) bands (ev): -31.0752 -31.0752 -31.0688 -31.0688 -12.4871 -12.4871 -12.4466 -12.4466 -12.1604 -12.1604 -12.1171 -12.1171 -11.9910 -11.9910 -11.9827 -11.9827 -6.5735 -6.5735 -5.8191 -5.8191 -4.1115 -4.1115 -0.5602 -0.5602 -0.0927 -0.0927 1.4278 1.4278 3.6501 3.6501 3.7206 3.7206 3.7596 3.7596 4.3070 4.3070 4.9904 4.9904 5.5884 5.5884 5.8926 5.8926 6.1117 6.1117 6.9768 6.9768 8.2509 8.2509 11.2350 11.2350 11.5889 11.5889 12.6783 12.6783 13.1384 13.1384 13.4015 13.4015 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 = 0.3333 0.1667-0.0000 ( 3781 PWs) bands (ev): -31.0785 -31.0785 -31.0656 -31.0656 -12.5157 -12.5157 -12.4257 -12.4257 -12.1466 -12.1466 -12.0787 -12.0787 -12.0174 -12.0174 -11.9938 -11.9938 -6.5024 -6.5024 -6.1289 -6.1289 -3.3196 -3.3196 -1.7520 -1.7520 0.5292 0.5292 2.2083 2.2083 2.4978 2.4978 3.4296 3.4296 3.6210 3.6210 4.1758 4.1758 4.5977 4.5977 4.8816 4.8816 6.9194 6.9194 7.3764 7.3764 7.8599 7.8599 8.6173 8.6173 9.8537 9.8537 11.4490 11.4490 12.1041 12.1041 13.0698 13.0698 13.7951 13.7952 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 = 0.3333 0.1667-0.1709 ( 3782 PWs) bands (ev): -31.0753 -31.0753 -31.0688 -31.0688 -12.4841 -12.4841 -12.4360 -12.4360 -12.1393 -12.1393 -12.0944 -12.0944 -12.0232 -12.0232 -12.0051 -12.0051 -6.4836 -6.4836 -6.1425 -6.1425 -3.3172 -3.3172 -1.7572 -1.7572 0.5301 0.5301 2.1713 2.1713 2.4975 2.4975 3.5512 3.5512 3.7523 3.7523 4.1866 4.1866 4.3843 4.3843 4.8610 4.8610 6.9150 6.9150 7.3639 7.3639 7.8826 7.8826 8.3777 8.3777 10.1052 10.1052 11.4233 11.4233 12.0865 12.0865 13.3329 13.3329 13.4771 13.4771 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 0.1667 0.0000 ( 3788 PWs) bands (ev): -31.0763 -31.0763 -31.0635 -31.0635 -12.5083 -12.5083 -12.4454 -12.4454 -12.1578 -12.1578 -12.1007 -12.1007 -12.0128 -12.0128 -11.9996 -11.9996 -6.4169 -6.4169 -5.7819 -5.7819 -4.0324 -4.0324 -1.6573 -1.6573 0.1010 0.1010 2.6372 2.6372 2.7775 2.7775 3.1695 3.1695 3.9070 3.9070 4.5004 4.5004 4.7000 4.7000 4.9391 4.9391 5.8848 5.8848 7.4164 7.4164 8.2969 8.2969 8.6492 8.6492 9.5526 9.5526 11.6794 11.6794 11.9620 11.9620 13.0961 13.0961 14.0488 14.0488 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1667-0.1709 ( 3798 PWs) bands (ev): -31.0731 -31.0731 -31.0667 -31.0667 -12.4838 -12.4838 -12.4485 -12.4485 -12.1526 -12.1526 -12.1110 -12.1110 -12.0231 -12.0231 -12.0096 -12.0096 -6.4158 -6.4158 -5.7759 -5.7759 -4.0306 -4.0306 -1.6624 -1.6624 0.0939 0.0939 2.6515 2.6515 2.7612 2.7612 3.1446 3.1446 3.9743 3.9743 4.5461 4.5461 4.6528 4.6528 5.0648 5.0648 5.7825 5.7825 7.3814 7.3814 8.2580 8.2580 8.4190 8.4190 9.7636 9.7636 11.2571 11.2571 12.1135 12.1135 13.4381 13.4381 14.0667 14.0667 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 0.3333 0.0000 ( 3780 PWs) bands (ev): -31.0720 -31.0720 -31.0594 -31.0594 -12.4985 -12.4985 -12.4568 -12.4568 -12.1505 -12.1505 -12.1176 -12.1176 -12.0449 -12.0449 -12.0411 -12.0411 -5.9916 -5.9916 -5.6928 -5.6928 -3.8608 -3.8608 -3.0381 -3.0381 0.5927 0.5927 1.6128 1.6128 2.5113 2.5113 3.1479 3.1479 4.2728 4.2728 4.5228 4.5228 4.9012 4.9012 5.1578 5.1578 6.2074 6.2074 8.1044 8.1044 8.5951 8.5951 9.3990 9.3990 9.8524 9.8524 9.9725 9.9725 12.3417 12.3417 12.9164 12.9164 14.1895 14.1895 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 0.8782 0.8782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3333-0.1709 ( 3776 PWs) bands (ev): -31.0688 -31.0688 -31.0626 -31.0626 -12.4804 -12.4804 -12.4580 -12.4580 -12.1389 -12.1389 -12.1037 -12.1037 -12.0742 -12.0742 -12.0572 -12.0572 -5.9905 -5.9905 -5.6907 -5.6907 -3.8511 -3.8511 -3.0527 -3.0527 0.6213 0.6213 1.6120 1.6120 2.5018 2.5018 3.1087 3.1087 4.2722 4.2722 4.6010 4.6010 4.9006 4.9006 5.1915 5.1915 6.2644 6.2644 7.8619 7.8619 8.5209 8.5209 9.4280 9.4280 9.6246 9.6246 9.8671 9.8671 13.2727 13.2727 13.3732 13.3732 14.2403 14.2405 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 0.4610 0.4610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4259 ev ! total energy = -225.22230537 Ry Harris-Foulkes estimate = -225.22230538 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.93207143 Ry hartree contribution = 41.60577613 Ry xc contribution = -54.91199599 Ry ewald contribution = -172.98386712 Ry smearing contrib. (-TS) = -0.00014697 Ry convergence has been achieved in 14 iterations Writing output data file CaxBCx2.save init_run : 1.58s CPU 1.93s WALL ( 1 calls) electrons : 49.86s CPU 53.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.39s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.05s CPU 45.65s WALL ( 14 calls) sum_band : 5.98s CPU 6.08s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.73s CPU 0.75s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 928 calls) cegterg : 41.36s CPU 42.08s WALL ( 448 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.30s WALL ( 448 calls) addusdens : 0.50s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 20.27s CPU 20.64s WALL ( 2250 calls) s_psi : 1.67s CPU 1.78s WALL ( 2250 calls) g_psi : 0.06s CPU 0.06s WALL ( 1770 calls) cdiaghg : 15.95s CPU 16.10s WALL ( 2218 calls) cegterg:over : 1.46s CPU 1.47s WALL ( 1770 calls) cegterg:upda : 1.27s CPU 1.36s WALL ( 1770 calls) cegterg:last : 0.37s CPU 0.40s WALL ( 448 calls) cdiaghg:chol : 0.86s CPU 0.92s WALL ( 2218 calls) cdiaghg:inve : 0.67s CPU 0.60s WALL ( 2218 calls) cdiaghg:para : 0.99s CPU 0.99s WALL ( 4436 calls) Called by h_psi: h_psi:vloc : 15.57s CPU 15.95s WALL ( 2250 calls) h_psi:vnl : 4.64s CPU 4.60s WALL ( 2250 calls) add_vuspsi : 2.22s CPU 2.21s WALL ( 2250 calls) General routines calbec : 3.14s CPU 3.17s WALL ( 2698 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 16.84s CPU 17.29s WALL ( 335896 calls) interpolate : 0.05s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 9.23s CPU 9.37s WALL ( 336461 calls) PWSCF : 0m54.38s CPU 1m 2.43s WALL This run was terminated on: 16:17:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=