Program PWSCF v.5.1.1 starts on 10Dec2015 at 8: 0:56 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Be.rel-pbe-s-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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 17 5 3197 1027 161 Max 38 18 6 3214 1056 170 Sum 1801 847 253 153763 50025 7883 bravais-lattice index = 14 lattice parameter (alat) = 5.4832 a.u. unit-cell volume = 354.4410 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.483248 celldm(2)= 1.000000 celldm(3)= 2.482560 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.482560 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.402810 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Be 4.00 9.01220 Be( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1342700), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1342700), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1342700), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1342700), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1342700), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1342700), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1342700), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1342700), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1342700), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1342700), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1342700), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1342700), wk = 0.0164609 k( 25) = ( 0.0000000 -0.1283001 0.1342700), wk = 0.0246914 k( 26) = ( 0.0000000 -0.2566001 0.1342700), wk = 0.0246914 k( 27) = ( 0.0000000 -0.3849002 0.1342700), wk = 0.0246914 k( 28) = ( 0.0000000 -0.5132002 0.1342700), wk = 0.0246914 k( 29) = ( -0.1111111 -0.3207501 0.1342700), wk = 0.0493827 k( 30) = ( -0.1111111 -0.4490502 0.1342700), wk = 0.0493827 k( 31) = ( -0.2222222 -0.5132002 0.1342700), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 -0.1111111 0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 -0.2222222 0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 -0.4444444 0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 -0.2222222 0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 -0.3333333 0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 -0.3333333 0.3333333), wk = 0.0493827 Dense grid: 153763 G-vectors FFT dimensions: ( 54, 54, 128) Smooth grid: 50025 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 276, 48) NL pseudopotentials 0.35 Mb ( 138, 168) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3204) G-vector shells 0.01 Mb ( 1531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 276, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.25 Mb ( 168, 2, 48) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 39.97982, renormalised to 40.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 74.9 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 87.4 secs total energy = -201.41192673 Ry Harris-Foulkes estimate = -201.61097339 Ry estimated scf accuracy < 0.53599951 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.6 total cpu time spent up to now is 97.5 secs total energy = -201.42691660 Ry Harris-Foulkes estimate = -201.47033179 Ry estimated scf accuracy < 0.11432619 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 2.5 total cpu time spent up to now is 105.5 secs total energy = -201.43257056 Ry Harris-Foulkes estimate = -201.44119399 Ry estimated scf accuracy < 0.02756261 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 3.4 total cpu time spent up to now is 114.1 secs total energy = -201.43635083 Ry Harris-Foulkes estimate = -201.43638075 Ry estimated scf accuracy < 0.00399795 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-06, avg # of iterations = 3.1 total cpu time spent up to now is 122.2 secs total energy = -201.43684991 Ry Harris-Foulkes estimate = -201.43677759 Ry estimated scf accuracy < 0.00065258 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.5 total cpu time spent up to now is 129.6 secs total energy = -201.43695078 Ry Harris-Foulkes estimate = -201.43691195 Ry estimated scf accuracy < 0.00012045 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 2.2 total cpu time spent up to now is 137.4 secs total energy = -201.43696140 Ry Harris-Foulkes estimate = -201.43697203 Ry estimated scf accuracy < 0.00002537 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-08, avg # of iterations = 2.2 total cpu time spent up to now is 145.0 secs total energy = -201.43696716 Ry Harris-Foulkes estimate = -201.43696640 Ry estimated scf accuracy < 0.00000188 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 154.1 secs total energy = -201.43696759 Ry Harris-Foulkes estimate = -201.43696755 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 163.9 secs total energy = -201.43696772 Ry Harris-Foulkes estimate = -201.43696764 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.93E-11, avg # of iterations = 2.1 total cpu time spent up to now is 172.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6229 PWs) bands (ev): -85.3042 -85.3042 -84.3756 -84.3756 -84.2947 -84.2947 -83.7420 -83.7420 -32.8853 -32.8853 -32.5023 -32.5023 -32.1505 -32.1505 -31.1872 -31.1872 -0.1968 -0.1968 1.7241 1.7241 2.6525 2.6525 7.2180 7.2180 8.6878 8.6878 12.1359 12.1359 12.1387 12.1387 14.0143 14.0143 14.0167 14.0167 15.7571 15.7571 15.8307 15.8307 15.8335 15.8335 16.4642 16.4642 16.4662 16.4662 16.8963 16.8963 17.5876 17.5888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1343 ( 6266 PWs) bands (ev): -85.3042 -85.3042 -84.3757 -84.3757 -84.2947 -84.2947 -83.7420 -83.7420 -32.8853 -32.8853 -32.5026 -32.5026 -32.1503 -32.1503 -31.1873 -31.1873 -0.2012 -0.2012 1.7314 1.7314 2.6928 2.6928 6.5734 6.5734 10.1751 10.1751 12.1626 12.1626 12.1654 12.1654 13.0946 13.0946 14.1715 14.1715 14.1738 14.1738 15.2308 15.2308 15.2333 15.2333 16.2232 16.2232 16.2249 16.2249 18.2134 18.2134 18.2156 18.2156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 6237 PWs) bands (ev): -85.3041 -85.3041 -84.3752 -84.3752 -84.2950 -84.2950 -83.7420 -83.7420 -32.8732 -32.8732 -32.4723 -32.4723 -32.1467 -32.1467 -31.2205 -31.2205 -0.0799 -0.0799 1.8684 1.8684 2.8051 2.8051 7.3021 7.3021 8.7338 8.7339 10.5703 10.5704 11.0006 11.0006 12.8674 12.8675 13.4764 13.4764 13.8055 13.8057 14.6284 14.6284 15.5120 15.5122 17.0001 17.0003 17.4228 17.4228 17.5703 17.5704 19.1035 19.1036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1343 ( 6241 PWs) bands (ev): -85.3041 -85.3041 -84.3752 -84.3752 -84.2950 -84.2950 -83.7420 -83.7420 -32.8731 -32.8731 -32.4726 -32.4726 -32.1465 -32.1465 -31.2205 -31.2205 -0.0835 -0.0835 1.8651 1.8651 2.8638 2.8638 6.6413 6.6413 10.2188 10.2188 10.6512 10.6513 11.0807 11.0807 12.3520 12.3520 12.8147 12.8148 13.0290 13.0290 15.1080 15.1080 15.2635 15.2637 16.9308 16.9309 17.5079 17.5079 17.8943 17.8945 19.0454 19.0454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 6253 PWs) bands (ev): -85.3038 -85.3038 -84.3740 -84.3740 -84.2957 -84.2957 -83.7420 -83.7420 -32.8449 -32.8449 -32.3840 -32.3840 -32.1371 -32.1371 -31.3147 -31.3147 0.2683 0.2683 2.2956 2.2956 3.2551 3.2552 7.4954 7.4955 8.2953 8.2953 8.9251 8.9251 9.5166 9.5166 10.4427 10.4428 11.3713 11.3714 12.1107 12.1107 13.1568 13.1568 14.8969 14.8969 17.5455 17.5457 18.4480 18.4482 20.0042 20.0043 20.0765 20.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1343 ( 6247 PWs) bands (ev): -85.3038 -85.3038 -84.3740 -84.3740 -84.2957 -84.2957 -83.7420 -83.7420 -32.8449 -32.8449 -32.3842 -32.3842 -32.1369 -32.1369 -31.3147 -31.3147 0.2669 0.2670 2.2571 2.2571 3.3782 3.3782 6.7995 6.7995 8.3601 8.3602 9.6282 9.6282 10.0021 10.0024 10.5368 10.5370 11.2960 11.2960 11.4448 11.4448 13.7822 13.7823 14.0802 14.0802 17.6364 17.6365 18.7388 18.7390 19.0054 19.0054 19.8628 19.8631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6268 PWs) bands (ev): -85.3034 -85.3034 -84.3727 -84.3727 -84.2965 -84.2965 -83.7420 -83.7420 -32.8164 -32.8164 -32.2522 -32.2522 -32.1260 -32.1260 -31.4495 -31.4494 0.8196 0.8197 2.9555 2.9555 3.9588 3.9589 6.3449 6.3449 7.6883 7.6885 8.3628 8.3632 8.4533 8.4533 9.0003 9.0005 9.5827 9.5831 11.0701 11.0701 12.1002 12.1002 13.6537 13.6537 17.2018 17.2020 18.6871 18.6874 20.0660 20.0661 20.2454 20.2454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1343 ( 6256 PWs) bands (ev): -85.3034 -85.3034 -84.3727 -84.3727 -84.2965 -84.2965 -83.7420 -83.7420 -32.8164 -32.8164 -32.2523 -32.2523 -32.1259 -32.1259 -31.4495 -31.4495 0.8214 0.8214 2.8664 2.8664 4.2020 4.2021 6.2946 6.2946 7.0532 7.0533 8.1501 8.1502 8.5766 8.5766 9.3171 9.3171 10.3460 10.3460 11.1893 11.1893 11.9949 11.9950 13.1332 13.1332 18.0561 18.0561 18.1151 18.1153 18.4109 18.4111 19.9988 19.9989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 6266 PWs) bands (ev): -85.3032 -85.3032 -84.3718 -84.3718 -84.2970 -84.2970 -83.7420 -83.7420 -32.7995 -32.7995 -32.1301 -32.1301 -32.1182 -32.1182 -31.5723 -31.5723 1.3974 1.3974 3.4980 3.4980 4.6711 4.6711 5.5491 5.5491 6.5763 6.5765 7.2203 7.2206 7.9105 7.9105 8.2617 8.2619 10.3592 10.3592 10.5341 10.5341 11.5606 11.5606 11.9812 11.9813 17.4697 17.4699 18.2373 18.2375 19.9294 19.9294 19.9639 19.9640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1343 ( 6256 PWs) bands (ev): -85.3032 -85.3032 -84.3718 -84.3718 -84.2970 -84.2970 -83.7419 -83.7419 -32.7994 -32.7994 -32.1303 -32.1303 -32.1180 -32.1180 -31.5723 -31.5723 1.3968 1.3968 3.4860 3.4861 4.7347 4.7349 5.5362 5.5363 6.4111 6.4111 7.4305 7.4308 8.0391 8.0391 8.1781 8.1784 9.7862 9.7862 10.1745 10.1746 12.3099 12.3099 12.6399 12.6399 17.0038 17.0039 17.4801 17.4801 18.5425 18.5426 20.1480 20.1481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 6241 PWs) bands (ev): -85.3039 -85.3039 -84.3744 -84.3744 -84.2955 -84.2955 -83.7420 -83.7420 -32.8531 -32.8531 -32.4129 -32.4129 -32.1400 -32.1400 -31.2844 -31.2844 0.1537 0.1538 2.1555 2.1555 3.1059 3.1059 7.4583 7.4583 8.7777 8.7779 9.0572 9.0574 9.6673 9.6675 11.5473 11.5474 11.8222 11.8224 12.5031 12.5033 12.7984 12.7987 15.6686 15.6688 17.6496 17.6498 18.5494 18.5495 18.9822 18.9824 20.3412 20.3413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1343 ( 6236 PWs) bands (ev): -85.3039 -85.3039 -84.3744 -84.3744 -84.2955 -84.2955 -83.7420 -83.7420 -32.8531 -32.8531 -32.4131 -32.4131 -32.1398 -32.1398 -31.2844 -31.2844 0.1515 0.1515 2.1335 2.1335 3.1970 3.1970 6.7850 6.7850 9.0664 9.0666 9.7726 9.7728 10.1634 10.1636 11.0997 11.0998 11.3541 11.3542 12.2455 12.2456 13.6318 13.6319 14.6357 14.6360 17.9235 17.9237 18.4621 18.4623 19.0220 19.0221 19.7615 19.7616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 6247 PWs) bands (ev): -85.3035 -85.3035 -84.3731 -84.3731 -84.2962 -84.2962 -83.7420 -83.7420 -32.8253 -32.8253 -32.3003 -32.3003 -32.1296 -32.1296 -31.4007 -31.4007 0.6144 0.6145 2.7140 2.7140 3.6782 3.6783 7.0160 7.0161 7.8281 7.8282 8.3666 8.3667 8.9996 8.9997 9.5419 9.5421 10.2688 10.2690 10.8140 10.8141 11.6326 11.6326 14.5206 14.5207 18.0477 18.0479 19.4274 19.4278 20.1011 20.1014 20.6091 20.6093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1343 ( 6248 PWs) bands (ev): -85.3035 -85.3035 -84.3731 -84.3731 -84.2962 -84.2962 -83.7420 -83.7420 -32.8253 -32.8253 -32.3005 -32.3005 -32.1295 -32.1295 -31.4007 -31.4007 0.6150 0.6151 2.6448 2.6449 3.8632 3.8633 6.7762 6.7764 7.3701 7.3702 8.4577 8.4579 9.1964 9.1966 9.9182 9.9183 10.4422 10.4423 10.7512 10.7514 12.5931 12.5933 13.0907 13.0911 18.2302 18.2304 18.7263 18.7266 19.5545 19.5548 20.3126 20.3127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 6248 PWs) bands (ev): -85.3032 -85.3032 -84.3720 -84.3720 -84.2969 -84.2969 -83.7420 -83.7420 -32.8033 -32.8033 -32.1631 -32.1631 -32.1204 -32.1204 -31.5387 -31.5387 1.2368 1.2369 3.4073 3.4074 4.3582 4.3583 5.7226 5.7226 7.0888 7.0890 7.7578 7.7579 8.1803 8.1807 8.5207 8.5209 9.6400 9.6402 10.1818 10.1823 10.9628 10.9630 12.7635 12.7637 18.1291 18.1293 19.2669 19.2672 19.9026 19.9028 20.2725 20.2725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1343 ( 6271 PWs) bands (ev): -85.3032 -85.3032 -84.3720 -84.3720 -84.2969 -84.2969 -83.7420 -83.7420 -32.8033 -32.8033 -32.1634 -32.1634 -32.1202 -32.1202 -31.5387 -31.5387 1.2396 1.2396 3.3033 3.3033 4.6532 4.6534 5.6614 5.6615 6.7513 6.7514 7.6643 7.6645 8.1675 8.1678 8.6081 8.6082 9.4090 9.4091 10.9981 10.9984 11.4429 11.4431 11.9816 11.9821 17.8085 17.8086 18.9464 18.9466 19.2762 19.2763 20.5697 20.5698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 6250 PWs) bands (ev): -85.3031 -85.3031 -84.3715 -84.3715 -84.2971 -84.2971 -83.7419 -83.7419 -32.7952 -32.7952 -32.1172 -32.1172 -32.0858 -32.0858 -31.6153 -31.6153 1.6367 1.6367 3.5989 3.5990 4.7517 4.7518 5.5738 5.5738 6.4524 6.4525 6.9302 6.9303 7.6862 7.6863 8.4269 8.4270 9.7115 9.7118 10.4444 10.4457 11.0557 11.0565 11.3627 11.3628 18.3615 18.3617 18.9944 18.9948 19.7857 19.7859 19.9472 19.9473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1343 ( 6268 PWs) bands (ev): -85.3031 -85.3031 -84.3715 -84.3715 -84.2971 -84.2971 -83.7419 -83.7419 -32.7952 -32.7952 -32.1171 -32.1171 -32.0859 -32.0859 -31.6153 -31.6153 1.6329 1.6329 3.6914 3.6916 4.5553 4.5554 5.4976 5.4976 6.7817 6.7819 7.0658 7.0658 7.7725 7.7727 8.2838 8.2839 9.1609 9.1614 9.8042 9.8044 11.5480 11.5483 12.3009 12.3013 17.4333 17.4335 18.1699 18.1702 19.4098 19.4099 20.7129 20.7129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 6243 PWs) bands (ev): -85.3033 -85.3033 -84.3721 -84.3721 -84.2968 -84.2968 -83.7420 -83.7420 -32.8049 -32.8049 -32.1755 -32.1755 -32.1211 -32.1211 -31.5263 -31.5263 1.1830 1.1831 3.3753 3.3754 4.2054 4.2055 5.9100 5.9101 7.1903 7.1905 8.0629 8.0634 8.6839 8.6841 8.8367 8.8374 9.2713 9.2717 9.8270 9.8272 9.9743 9.9748 13.0889 13.0890 18.9142 18.9144 20.0556 20.0558 20.2394 20.2397 20.6407 20.6408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1343 ( 6269 PWs) bands (ev): -85.3033 -85.3033 -84.3721 -84.3721 -84.2968 -84.2968 -83.7420 -83.7420 -32.8049 -32.8049 -32.1757 -32.1757 -32.1210 -32.1210 -31.5263 -31.5263 1.1853 1.1854 3.2713 3.2713 4.4587 4.4588 5.8288 5.8290 7.2824 7.2826 7.5030 7.5034 8.3120 8.3121 8.7032 8.7036 9.9249 9.9249 10.0952 10.0955 10.6817 10.6820 12.3117 12.3119 18.3343 18.3343 19.2866 19.2867 20.5652 20.5654 21.3199 21.3203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 6264 PWs) bands (ev): -85.3031 -85.3031 -84.3714 -84.3714 -84.2972 -84.2972 -83.7419 -83.7419 -32.7924 -32.7924 -32.1158 -32.1158 -32.0533 -32.0533 -31.6478 -31.6478 1.8405 1.8406 3.7198 3.7201 4.4473 4.4474 5.6814 5.6815 6.5501 6.5504 7.4425 7.4428 7.7522 7.7525 8.4974 8.4979 8.9883 8.9887 9.2478 9.2483 10.2113 10.2116 11.5131 11.5132 18.7249 18.7251 19.6971 19.6972 20.4183 20.4185 21.2172 21.2173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1343 ( 6266 PWs) bands (ev): -85.3031 -85.3031 -84.3714 -84.3714 -84.2972 -84.2972 -83.7419 -83.7419 -32.7924 -32.7924 -32.1158 -32.1158 -32.0533 -32.0533 -31.6478 -31.6478 1.8433 1.8434 3.6744 3.6747 4.5351 4.5351 5.6635 5.6636 6.5857 6.5860 7.2678 7.2681 7.8845 7.8846 8.1279 8.1283 8.9492 8.9495 9.8805 9.8809 10.3811 10.3815 11.0624 11.0625 18.5298 18.5299 20.1050 20.1051 20.7290 20.7294 21.6178 21.6180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6273 PWs) bands (ev): -85.3030 -85.3030 -84.3711 -84.3711 -84.2974 -84.2974 -83.7419 -83.7419 -32.7882 -32.7882 -32.1138 -32.1138 -31.9876 -31.9876 -31.7132 -31.7132 2.3066 2.3068 3.3858 3.3864 4.7218 4.7219 5.5731 5.5731 6.9567 6.9572 7.2521 7.2522 7.6578 7.6578 7.7688 7.7689 8.3714 8.3715 9.5455 9.5456 10.1134 10.1135 10.7318 10.7319 18.6096 18.6097 19.5709 19.5710 20.5277 20.5277 23.5207 23.5220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1343 ( 6270 PWs) bands (ev): -85.3030 -85.3030 -84.3711 -84.3711 -84.2974 -84.2974 -83.7419 -83.7419 -32.7882 -32.7882 -32.1138 -32.1138 -31.9876 -31.9876 -31.7132 -31.7132 2.3080 2.3082 3.3930 3.3936 4.7381 4.7382 5.5477 5.5478 6.8398 6.8403 6.9175 6.9175 7.8801 7.8802 8.1979 8.1979 8.5728 8.5730 9.4220 9.4222 9.8469 9.8469 10.6006 10.6007 19.0528 19.0529 20.2144 20.2146 21.1726 21.1727 22.2466 22.2468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1283 0.1343 ( 6241 PWs) bands (ev): -85.3041 -85.3041 -84.3752 -84.3752 -84.2950 -84.2950 -83.7420 -83.7420 -32.8731 -32.8731 -32.4726 -32.4726 -32.1465 -32.1465 -31.2205 -31.2205 -0.0836 -0.0835 1.8669 1.8669 2.8604 2.8604 6.6526 6.6526 10.1348 10.1348 10.6388 10.6388 11.1097 11.1097 12.5638 12.5638 12.8616 12.8616 12.9843 12.9844 14.5578 14.5580 15.5756 15.5756 17.1002 17.1002 17.3883 17.3883 18.2626 18.2626 18.5866 18.5866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2566 0.1343 ( 6247 PWs) bands (ev): -85.3038 -85.3038 -84.3740 -84.3740 -84.2957 -84.2957 -83.7420 -83.7420 -32.8449 -32.8449 -32.3842 -32.3842 -32.1369 -32.1369 -31.3147 -31.3147 0.2661 0.2661 2.2738 2.2738 3.3448 3.3448 6.8817 6.8817 8.3864 8.3865 9.6435 9.6435 9.6955 9.6957 10.3329 10.3330 11.3756 11.3756 12.1853 12.1853 13.1609 13.1611 14.2454 14.2454 17.9935 17.9936 18.5539 18.5539 18.8470 18.8472 19.7159 19.7160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.1343 ( 6256 PWs) bands (ev): -85.3034 -85.3034 -84.3727 -84.3727 -84.2965 -84.2965 -83.7420 -83.7420 -32.8164 -32.8164 -32.2522 -32.2522 -32.1259 -32.1259 -31.4495 -31.4495 0.8179 0.8180 2.9365 2.9365 4.0426 4.0427 6.2891 6.2892 7.4693 7.4694 8.0964 8.0965 8.5841 8.5841 9.2567 9.2571 10.1011 10.1014 10.3143 10.3143 13.2055 13.2055 13.3557 13.3557 17.2188 17.2188 17.8615 17.8615 18.4354 18.4355 19.7969 19.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5132 0.1343 ( 6256 PWs) bands (ev): -85.3032 -85.3032 -84.3718 -84.3718 -84.2970 -84.2970 -83.7419 -83.7419 -32.7995 -32.7995 -32.1297 -32.1297 -32.1185 -32.1185 -31.5723 -31.5723 1.3919 1.3920 3.6245 3.6246 4.4192 4.4193 5.5223 5.5224 6.7441 6.7441 7.5808 7.5810 8.0413 8.0413 8.2561 8.2561 9.3031 9.3032 9.7768 9.7768 12.6611 12.6611 13.2852 13.2852 16.2653 16.2654 17.4253 17.4253 18.6455 18.6456 20.1421 20.1421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.3208 0.1343 ( 6248 PWs) bands (ev): -85.3035 -85.3035 -84.3731 -84.3731 -84.2962 -84.2962 -83.7420 -83.7420 -32.8253 -32.8253 -32.3005 -32.3005 -32.1295 -32.1295 -31.4007 -31.4007 0.6137 0.6138 2.6691 2.6692 3.8113 3.8114 6.7999 6.8000 7.4989 7.4992 8.5023 8.5025 9.0214 9.0215 9.8263 9.8268 10.1929 10.1932 11.2899 11.2900 11.8839 11.8841 13.8873 13.8876 17.6230 17.6230 18.7937 18.7938 19.6070 19.6074 20.0544 20.0545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.4491 0.1343 ( 6271 PWs) bands (ev): -85.3032 -85.3032 -84.3720 -84.3720 -84.2969 -84.2969 -83.7420 -83.7420 -32.8033 -32.8033 -32.1632 -32.1632 -32.1204 -32.1204 -31.5387 -31.5387 1.2350 1.2350 3.4110 3.4110 4.3844 4.3845 5.6925 5.6926 7.1009 7.1010 7.8446 7.8448 8.0431 8.0432 8.5811 8.5814 9.4673 9.4679 9.8195 9.8200 11.5694 11.5695 13.1804 13.1806 17.1921 17.1922 18.5406 18.5408 19.1685 19.1686 20.2527 20.2528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5132 0.1343 ( 6266 PWs) bands (ev): -85.3031 -85.3031 -84.3714 -84.3714 -84.2972 -84.2972 -83.7419 -83.7419 -32.7924 -32.7924 -32.1158 -32.1158 -32.0533 -32.0533 -31.6478 -31.6478 1.8405 1.8406 3.7411 3.7415 4.4182 4.4183 5.6461 5.6462 6.7475 6.7478 7.3328 7.3330 7.6118 7.6122 8.3445 8.3450 9.0883 9.0888 9.6772 9.6773 9.9265 9.9267 11.5434 11.5435 18.6016 18.6018 19.8354 19.8355 20.0379 20.0380 21.9083 21.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0229 ev ! total energy = -201.43696778 Ry Harris-Foulkes estimate = -201.43696772 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.26316232 Ry hartree contribution = 33.42824432 Ry xc contribution = -52.56381940 Ry ewald contribution = -125.03823038 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiBeB.save init_run : 7.30s CPU 28.99s WALL ( 1 calls) electrons : 91.91s CPU 97.89s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 9.79s WALL ( 1 calls) potinit : 0.64s CPU 3.36s WALL ( 1 calls) Called by electrons: c_bands : 74.35s CPU 77.78s WALL ( 11 calls) sum_band : 14.43s CPU 15.07s WALL ( 11 calls) v_of_rho : 0.29s CPU 1.44s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.27s CPU 0.94s WALL ( 12 calls) newd : 2.12s CPU 3.32s WALL ( 12 calls) mix_rho : 0.69s CPU 1.59s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.34s WALL ( 713 calls) cegterg : 71.29s CPU 74.53s WALL ( 341 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.84s WALL ( 341 calls) addusdens : 1.10s CPU 1.13s WALL ( 11 calls) Called by *egterg: h_psi : 46.22s CPU 48.50s WALL ( 1256 calls) s_psi : 4.23s CPU 4.40s WALL ( 1256 calls) g_psi : 0.10s CPU 0.10s WALL ( 884 calls) cdiaghg : 12.31s CPU 15.24s WALL ( 1225 calls) cegterg:over : 5.37s CPU 5.24s WALL ( 884 calls) cegterg:upda : 0.98s CPU 1.33s WALL ( 884 calls) cegterg:last : 0.57s CPU 0.68s WALL ( 341 calls) Called by h_psi: h_psi:vloc : 35.31s CPU 35.99s WALL ( 1256 calls) h_psi:vnl : 10.84s CPU 12.36s WALL ( 1256 calls) add_vuspsi : 3.35s CPU 3.93s WALL ( 1256 calls) General routines calbec : 10.57s CPU 11.27s WALL ( 1597 calls) fft : 1.50s CPU 3.22s WALL ( 356 calls) ffts : 0.04s CPU 0.39s WALL ( 92 calls) fftw : 40.34s CPU 40.87s WALL ( 210476 calls) interpolate : 0.33s CPU 0.69s WALL ( 92 calls) Parallel routines fft_scatter : 28.04s CPU 27.87s WALL ( 210924 calls) PWSCF : 1m47.39s CPU 3m 7.95s WALL This run was terminated on: 8: 4: 0 10Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=