Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:10 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 41 12 2926 1237 198 Max 74 42 13 2930 1263 201 Sum 2641 1487 447 105397 44939 7183 bravais-lattice index = 14 lattice parameter (alat) = 12.2832 a.u. unit-cell volume = 1065.8560 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 12.283219 celldm(2)= 0.676923 celldm(3)= 0.960346 celldm(4)= 0.466165 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 0.676923 0.000000 ) a(3) = ( 0.000000 0.447679 0.849616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.477273 -0.778404 ) b(3) = ( 0.000000 0.000000 1.177002 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2238396 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4248080 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2238396 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4248080 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 54 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2354005), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 0.4708010), wk = 0.0142857 k( 4) = ( 0.0000000 0.2110390 -0.1112005), wk = 0.0142857 k( 5) = ( 0.0000000 0.2110390 0.1242000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2110390 0.3596005), wk = 0.0142857 k( 7) = ( 0.0000000 0.2110390 -0.5820015), wk = 0.0142857 k( 8) = ( 0.0000000 0.2110390 -0.3466010), wk = 0.0142857 k( 9) = ( 0.0000000 0.4220779 -0.2224010), wk = 0.0142857 k( 10) = ( 0.0000000 0.4220779 0.0129994), wk = 0.0142857 k( 11) = ( 0.0000000 0.4220779 0.2483999), wk = 0.0142857 k( 12) = ( 0.0000000 0.4220779 -0.6932020), wk = 0.0142857 k( 13) = ( 0.0000000 0.4220779 -0.4578015), wk = 0.0142857 k( 14) = ( 0.0000000 0.6331169 -0.3336016), wk = 0.0142857 k( 15) = ( 0.0000000 0.6331169 -0.0982011), wk = 0.0142857 k( 16) = ( 0.0000000 0.6331169 0.1371994), wk = 0.0142857 k( 17) = ( 0.0000000 0.6331169 -0.8044025), wk = 0.0142857 k( 18) = ( 0.0000000 0.6331169 -0.5690021), wk = 0.0142857 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2500000 -0.0000000 0.2354005), wk = 0.0285714 k( 21) = ( 0.2500000 -0.0000000 0.4708010), wk = 0.0285714 k( 22) = ( 0.2500000 0.2110390 -0.1112005), wk = 0.0285714 k( 23) = ( 0.2500000 0.2110390 0.1242000), wk = 0.0285714 k( 24) = ( 0.2500000 0.2110390 0.3596005), wk = 0.0285714 k( 25) = ( 0.2500000 0.2110390 -0.5820015), wk = 0.0285714 k( 26) = ( 0.2500000 0.2110390 -0.3466010), wk = 0.0285714 k( 27) = ( 0.2500000 0.4220779 -0.2224010), wk = 0.0285714 k( 28) = ( 0.2500000 0.4220779 0.0129994), wk = 0.0285714 k( 29) = ( 0.2500000 0.4220779 0.2483999), wk = 0.0285714 k( 30) = ( 0.2500000 0.4220779 -0.6932020), wk = 0.0285714 k( 31) = ( 0.2500000 0.4220779 -0.4578015), wk = 0.0285714 k( 32) = ( 0.2500000 0.6331169 -0.3336016), wk = 0.0285714 k( 33) = ( 0.2500000 0.6331169 -0.0982011), wk = 0.0285714 k( 34) = ( 0.2500000 0.6331169 0.1371994), wk = 0.0285714 k( 35) = ( 0.2500000 0.6331169 -0.8044025), wk = 0.0285714 k( 36) = ( 0.2500000 0.6331169 -0.5690021), wk = 0.0285714 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0071429 k( 38) = ( -0.5000000 0.0000000 0.2354005), wk = 0.0142857 k( 39) = ( -0.5000000 0.0000000 0.4708010), wk = 0.0142857 k( 40) = ( -0.5000000 0.2110390 -0.1112005), wk = 0.0142857 k( 41) = ( -0.5000000 0.2110390 0.1242000), wk = 0.0142857 k( 42) = ( -0.5000000 0.2110390 0.3596005), wk = 0.0142857 k( 43) = ( -0.5000000 0.2110390 -0.5820015), wk = 0.0142857 k( 44) = ( -0.5000000 0.2110390 -0.3466010), wk = 0.0142857 k( 45) = ( -0.5000000 0.4220779 -0.2224010), wk = 0.0142857 k( 46) = ( -0.5000000 0.4220779 0.0129994), wk = 0.0142857 k( 47) = ( -0.5000000 0.4220779 0.2483999), wk = 0.0142857 k( 48) = ( -0.5000000 0.4220779 -0.6932020), wk = 0.0142857 k( 49) = ( -0.5000000 0.4220779 -0.4578015), wk = 0.0142857 k( 50) = ( -0.5000000 0.6331169 -0.3336016), wk = 0.0142857 k( 51) = ( -0.5000000 0.6331169 -0.0982011), wk = 0.0142857 k( 52) = ( -0.5000000 0.6331169 0.1371994), wk = 0.0142857 k( 53) = ( -0.5000000 0.6331169 -0.8044025), wk = 0.0142857 k( 54) = ( -0.5000000 0.6331169 -0.5690021), wk = 0.0142857 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0142857 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0142857 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0142857 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0142857 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0142857 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0142857 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0142857 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0142857 k( 14) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0142857 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0142857 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0142857 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0142857 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0142857 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0285714 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0285714 k( 22) = ( 0.2500000 0.1428571 0.0000000), wk = 0.0285714 k( 23) = ( 0.2500000 0.1428571 0.2000000), wk = 0.0285714 k( 24) = ( 0.2500000 0.1428571 0.4000000), wk = 0.0285714 k( 25) = ( 0.2500000 0.1428571 -0.4000000), wk = 0.0285714 k( 26) = ( 0.2500000 0.1428571 -0.2000000), wk = 0.0285714 k( 27) = ( 0.2500000 0.2857143 0.0000000), wk = 0.0285714 k( 28) = ( 0.2500000 0.2857143 0.2000000), wk = 0.0285714 k( 29) = ( 0.2500000 0.2857143 0.4000000), wk = 0.0285714 k( 30) = ( 0.2500000 0.2857143 -0.4000000), wk = 0.0285714 k( 31) = ( 0.2500000 0.2857143 -0.2000000), wk = 0.0285714 k( 32) = ( 0.2500000 0.4285714 0.0000000), wk = 0.0285714 k( 33) = ( 0.2500000 0.4285714 0.2000000), wk = 0.0285714 k( 34) = ( 0.2500000 0.4285714 0.4000000), wk = 0.0285714 k( 35) = ( 0.2500000 0.4285714 -0.4000000), wk = 0.0285714 k( 36) = ( 0.2500000 0.4285714 -0.2000000), wk = 0.0285714 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0071429 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0142857 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0142857 k( 40) = ( -0.5000000 0.1428571 0.0000000), wk = 0.0142857 k( 41) = ( -0.5000000 0.1428571 0.2000000), wk = 0.0142857 k( 42) = ( -0.5000000 0.1428571 0.4000000), wk = 0.0142857 k( 43) = ( -0.5000000 0.1428571 -0.4000000), wk = 0.0142857 k( 44) = ( -0.5000000 0.1428571 -0.2000000), wk = 0.0142857 k( 45) = ( -0.5000000 0.2857143 -0.0000000), wk = 0.0142857 k( 46) = ( -0.5000000 0.2857143 0.2000000), wk = 0.0142857 k( 47) = ( -0.5000000 0.2857143 0.4000000), wk = 0.0142857 k( 48) = ( -0.5000000 0.2857143 -0.4000000), wk = 0.0142857 k( 49) = ( -0.5000000 0.2857143 -0.2000000), wk = 0.0142857 k( 50) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0142857 k( 51) = ( -0.5000000 0.4285714 0.2000000), wk = 0.0142857 k( 52) = ( -0.5000000 0.4285714 0.4000000), wk = 0.0142857 k( 53) = ( -0.5000000 0.4285714 -0.4000000), wk = 0.0142857 k( 54) = ( -0.5000000 0.4285714 -0.2000000), wk = 0.0142857 Dense grid: 105397 G-vectors FFT dimensions: ( 72, 48, 72) Smooth grid: 44939 G-vectors FFT dimensions: ( 54, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 330, 32) NL pseudopotentials 0.20 Mb ( 165, 80) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2930) G-vector shells 0.02 Mb ( 2788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 330, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 80, 2, 32) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99876, renormalised to 24.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 20.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 7.1 secs total energy = -38.91141556 Ry Harris-Foulkes estimate = -39.79783287 Ry estimated scf accuracy < 1.62760844 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.8 secs total energy = -39.15302304 Ry Harris-Foulkes estimate = -39.20456611 Ry estimated scf accuracy < 0.09681367 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 3.6 total cpu time spent up to now is 15.5 secs total energy = -39.17065587 Ry Harris-Foulkes estimate = -39.17285038 Ry estimated scf accuracy < 0.00540735 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 4.2 total cpu time spent up to now is 19.8 secs total energy = -39.17163026 Ry Harris-Foulkes estimate = -39.17161873 Ry estimated scf accuracy < 0.00006442 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.7 secs total energy = -39.17164687 Ry Harris-Foulkes estimate = -39.17164174 Ry estimated scf accuracy < 0.00000367 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -39.17164750 Ry Harris-Foulkes estimate = -39.17164748 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5619 PWs) bands (ev): -13.5097 -13.5097 -13.2416 -13.2416 -7.8408 -7.8408 -7.6255 -7.6255 -6.8523 -6.8523 -6.4816 -6.4816 -6.0135 -6.0135 -5.8203 -5.8203 -5.7033 -5.7033 -5.6821 -5.6821 -4.4094 -4.4094 -4.1775 -4.1775 1.7504 1.7504 2.6369 2.6369 4.3931 4.3931 4.8181 4.8181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2354 ( 5596 PWs) bands (ev): -13.4784 -13.4784 -13.2603 -13.2603 -7.9251 -7.9251 -7.7305 -7.7305 -6.8992 -6.8992 -6.5216 -6.5216 -5.8564 -5.8564 -5.8397 -5.8397 -5.6456 -5.6456 -5.5447 -5.5447 -4.3812 -4.3812 -4.1907 -4.1907 1.8080 1.8080 2.5317 2.5317 4.3454 4.3454 4.9980 4.9980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4708 ( 5580 PWs) bands (ev): -13.4011 -13.4011 -13.3171 -13.3171 -8.0154 -8.0154 -7.9360 -7.9360 -6.8214 -6.8214 -6.6511 -6.6511 -5.8513 -5.8513 -5.8286 -5.8286 -5.4129 -5.4129 -5.3651 -5.3651 -4.3027 -4.3027 -4.2283 -4.2283 1.9998 1.9998 2.2835 2.2835 4.3807 4.3807 4.7723 4.7723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2110-0.1112 ( 5618 PWs) bands (ev): -13.4774 -13.4774 -13.2365 -13.2365 -7.8312 -7.8312 -7.6531 -7.6531 -6.9207 -6.9207 -6.5082 -6.5082 -5.9485 -5.9485 -5.8939 -5.8939 -5.7165 -5.7165 -5.6018 -5.6018 -4.4428 -4.4428 -4.2285 -4.2285 1.7438 1.7438 2.4437 2.4437 4.3555 4.3555 4.8678 4.8679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2110 0.1242 ( 5609 PWs) bands (ev): -13.4733 -13.4733 -13.2429 -13.2429 -7.8347 -7.8347 -7.6208 -7.6208 -6.8378 -6.8378 -6.5420 -6.5420 -6.1339 -6.1339 -5.9148 -5.9148 -5.6330 -5.6330 -5.6203 -5.6203 -4.3987 -4.3987 -4.1921 -4.1921 1.7535 1.7535 2.5465 2.5465 4.4776 4.4776 4.8863 4.8863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2110 0.3596 ( 5603 PWs) bands (ev): -13.4153 -13.4153 -13.2821 -13.2821 -7.9639 -7.9639 -7.7837 -7.7837 -6.8133 -6.8133 -6.6265 -6.6265 -6.0150 -6.0150 -5.9471 -5.9471 -5.4676 -5.4676 -5.4490 -5.4490 -4.3337 -4.3337 -4.2238 -4.2238 1.8504 1.8504 2.4203 2.4203 4.5733 4.5733 5.1591 5.1591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2110-0.5820 ( 5605 PWs) bands (ev): -13.3500 -13.3500 -13.3333 -13.3333 -8.0033 -8.0033 -7.9424 -7.9424 -6.7680 -6.7680 -6.6908 -6.6908 -5.9332 -5.9332 -5.9239 -5.9239 -5.3894 -5.3894 -5.3089 -5.3089 -4.3265 -4.3265 -4.2870 -4.2870 2.0425 2.0425 2.1325 2.1325 4.5387 4.5387 4.7297 4.7297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2110-0.3466 ( 5595 PWs) bands (ev): -13.4269 -13.4269 -13.2666 -13.2666 -7.9380 -7.9380 -7.8592 -7.8592 -6.9086 -6.9086 -6.5560 -6.5560 -5.9049 -5.9049 -5.8444 -5.8444 -5.5557 -5.5557 -5.3884 -5.3884 -4.4266 -4.4266 -4.2698 -4.2698 1.8669 1.8669 2.2622 2.2622 4.3017 4.3017 5.0243 5.0243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4221-0.2224 ( 5625 PWs) bands (ev): -13.4020 -13.4020 -13.2249 -13.2249 -7.8041 -7.8041 -7.7847 -7.7847 -6.9308 -6.9308 -6.5601 -6.5601 -6.0406 -6.0406 -5.9948 -5.9948 -5.6049 -5.6049 -5.4278 -5.4278 -4.5484 -4.5484 -4.3749 -4.3749 1.7736 1.7736 2.0809 2.0809 4.4709 4.4709 4.7487 4.7487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4221 0.0130 ( 5625 PWs) bands (ev): -13.4152 -13.4152 -13.2270 -13.2270 -7.7298 -7.7298 -7.5957 -7.5957 -6.9011 -6.9011 -6.6139 -6.6139 -6.2102 -6.2102 -6.0603 -6.0603 -5.6271 -5.6271 -5.5942 -5.5942 -4.4593 -4.4593 -4.2808 -4.2808 1.7381 1.7381 2.2254 2.2254 4.4519 4.4519 4.5904 4.5904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4221 0.2484 ( 5619 PWs) bands (ev): -13.3826 -13.3826 -13.2539 -13.2539 -7.8094 -7.8094 -7.6222 -7.6222 -6.7761 -6.7761 -6.6872 -6.6872 -6.3042 -6.3042 -6.0889 -6.0889 -5.5616 -5.5616 -5.5197 -5.5197 -4.3808 -4.3808 -4.2620 -4.2620 1.7590 1.7590 2.3200 2.3200 4.5551 4.5551 4.7685 4.7686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4221-0.6932 ( 5617 PWs) bands (ev): -13.3187 -13.3187 -13.2990 -13.2990 -7.9475 -7.9475 -7.7856 -7.7856 -6.7532 -6.7532 -6.6850 -6.6850 -6.1756 -6.1756 -6.0789 -6.0789 -5.4496 -5.4496 -5.3474 -5.3474 -4.3775 -4.3775 -4.3709 -4.3709 1.8220 1.8220 2.1752 2.1752 4.7091 4.7091 5.0111 5.0111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4221-0.4578 ( 5612 PWs) bands (ev): -13.3547 -13.3547 -13.2569 -13.2569 -7.9529 -7.9529 -7.8662 -7.8662 -6.8477 -6.8477 -6.5920 -6.5920 -6.0693 -6.0693 -6.0068 -6.0068 -5.4595 -5.4595 -5.2820 -5.2820 -4.5252 -4.5252 -4.4057 -4.4057 1.9350 1.9350 1.9580 1.9580 4.6614 4.6614 4.8573 4.8573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6331-0.3336 ( 5642 PWs) bands (ev): -13.3386 -13.3386 -13.2156 -13.2156 -7.9298 -7.9298 -7.7781 -7.7781 -6.8616 -6.8616 -6.5921 -6.5921 -6.1454 -6.1454 -6.0495 -6.0495 -5.5138 -5.5138 -5.2922 -5.2922 -4.6602 -4.6602 -4.5222 -4.5222 1.8419 1.8419 1.8438 1.8438 4.6884 4.6885 4.8928 4.8928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6331-0.0982 ( 5656 PWs) bands (ev): -13.3449 -13.3449 -13.2249 -13.2249 -7.7623 -7.7623 -7.6939 -7.6939 -6.8895 -6.8895 -6.6473 -6.6473 -6.1895 -6.1895 -6.1678 -6.1678 -5.5672 -5.5672 -5.4486 -5.4486 -4.5461 -4.5461 -4.4192 -4.4192 1.8312 1.8312 1.8860 1.8860 4.4041 4.4041 4.6092 4.6092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6331 0.1372 ( 5624 PWs) bands (ev): -13.3259 -13.3259 -13.2546 -13.2546 -7.6496 -7.6496 -7.5979 -7.5979 -6.8472 -6.8472 -6.7583 -6.7583 -6.3207 -6.3207 -6.2328 -6.2328 -5.5750 -5.5750 -5.5693 -5.5693 -4.4058 -4.4058 -4.3330 -4.3330 1.8336 1.8336 2.0049 2.0049 4.3688 4.3688 4.4051 4.4051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6331-0.8044 ( 5611 PWs) bands (ev): -13.2879 -13.2879 -13.2837 -13.2837 -7.7763 -7.7763 -7.6415 -7.6415 -6.8156 -6.8156 -6.7112 -6.7112 -6.3214 -6.3214 -6.2041 -6.2041 -5.5403 -5.5403 -5.4691 -5.4691 -4.4078 -4.4078 -4.3913 -4.3913 1.7843 1.7843 2.0455 2.0455 4.3803 4.3803 4.6425 4.6425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6331-0.5690 ( 5632 PWs) bands (ev): -13.3170 -13.3170 -13.2384 -13.2384 -7.9296 -7.9296 -7.7585 -7.7585 -6.8311 -6.8311 -6.6172 -6.6172 -6.2050 -6.2050 -6.1037 -6.1037 -5.4883 -5.4883 -5.3089 -5.3089 -4.5852 -4.5852 -4.4848 -4.4848 1.7930 1.7930 1.9371 1.9371 4.5953 4.5953 5.0033 5.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5617 PWs) bands (ev): -13.4717 -13.4717 -13.2821 -13.2821 -7.7982 -7.7982 -7.6431 -7.6431 -6.8667 -6.8667 -6.6249 -6.6249 -6.0010 -6.0010 -5.7824 -5.7824 -5.6803 -5.6803 -5.6036 -5.6036 -4.3746 -4.3746 -4.2077 -4.2077 1.8555 1.8555 2.4703 2.4703 4.4464 4.4464 4.9314 4.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2354 ( 5599 PWs) bands (ev): -13.4465 -13.4465 -13.2922 -13.2922 -7.9299 -7.9299 -7.7771 -7.7771 -6.8470 -6.8470 -6.5594 -6.5594 -5.9113 -5.9113 -5.7750 -5.7750 -5.6286 -5.6286 -5.5063 -5.5063 -4.3602 -4.3602 -4.2213 -4.2213 1.8748 1.8748 2.3755 2.3755 4.4871 4.4871 5.1679 5.1679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.4708 ( 5603 PWs) bands (ev): -13.3869 -13.3869 -13.3274 -13.3274 -8.0677 -8.0677 -8.0059 -8.0059 -6.7195 -6.7195 -6.5904 -6.5904 -5.8340 -5.8340 -5.7989 -5.7989 -5.4454 -5.4454 -5.3803 -5.3803 -4.3083 -4.3083 -4.2533 -4.2533 1.9822 1.9822 2.1775 2.1775 4.6185 4.6185 5.0065 5.0065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2110-0.1112 ( 5612 PWs) bands (ev): -13.4428 -13.4428 -13.2724 -13.2724 -7.8099 -7.8099 -7.6803 -7.6803 -6.8936 -6.8936 -6.6001 -6.6001 -6.0018 -6.0018 -5.8606 -5.8606 -5.6545 -5.6545 -5.5551 -5.5551 -4.4185 -4.4185 -4.2607 -4.2607 1.8561 1.8561 2.3552 2.3552 4.4912 4.4912 5.0538 5.0538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2110 0.1242 ( 5622 PWs) bands (ev): -13.4401 -13.4401 -13.2771 -13.2771 -7.8075 -7.8075 -7.6482 -7.6482 -6.8532 -6.8532 -6.6536 -6.6536 -6.0796 -6.0796 -5.8536 -5.8536 -5.6426 -5.6426 -5.5828 -5.5828 -4.3665 -4.3665 -4.2189 -4.2189 1.8336 1.8336 2.3895 2.3895 4.5835 4.5835 5.0852 5.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2110 0.3596 ( 5619 PWs) bands (ev): -13.3946 -13.3946 -13.3002 -13.3002 -7.9814 -7.9814 -7.8462 -7.8462 -6.7924 -6.7924 -6.5997 -6.5997 -5.9949 -5.9949 -5.8909 -5.8909 -5.4899 -5.4899 -5.4493 -5.4493 -4.3174 -4.3174 -4.2377 -4.2377 1.8681 1.8681 2.2551 2.2551 4.7050 4.7050 5.2332 5.2332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2110-0.5820 ( 5605 PWs) bands (ev): -13.3453 -13.3453 -13.3335 -13.3335 -8.0465 -8.0465 -8.0066 -8.0066 -6.7108 -6.7108 -6.6169 -6.6169 -5.9366 -5.9366 -5.8818 -5.8818 -5.4030 -5.4030 -5.3352 -5.3352 -4.3358 -4.3358 -4.2873 -4.2873 1.9918 1.9918 2.0967 2.0967 4.6964 4.6964 4.9689 4.9689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2110-0.3466 ( 5609 PWs) bands (ev): -13.4026 -13.4026 -13.2891 -13.2891 -7.9705 -7.9705 -7.9063 -7.9063 -6.8090 -6.8090 -6.5616 -6.5616 -5.9230 -5.9230 -5.8529 -5.8529 -5.5248 -5.5248 -5.3874 -5.3874 -4.4176 -4.4176 -4.2938 -4.2938 1.9188 1.9188 2.2178 2.2178 4.5175 4.5175 5.2406 5.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4221-0.2224 ( 5615 PWs) bands (ev): -13.3758 -13.3758 -13.2505 -13.2505 -7.8082 -7.8082 -7.7934 -7.7934 -6.8877 -6.8877 -6.6185 -6.6185 -6.0662 -6.0662 -6.0219 -6.0219 -5.5466 -5.5466 -5.4209 -5.4209 -4.5234 -4.5234 -4.3830 -4.3830 1.8855 1.8855 2.1072 2.1072 4.5976 4.5976 4.9587 4.9587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4221 0.0130 ( 5615 PWs) bands (ev): -13.3875 -13.3875 -13.2544 -13.2544 -7.7082 -7.7082 -7.6154 -7.6154 -6.9099 -6.9099 -6.7209 -6.7209 -6.1687 -6.1687 -5.9818 -5.9818 -5.6447 -5.6447 -5.5760 -5.5760 -4.4378 -4.4378 -4.3077 -4.3077 1.8360 1.8360 2.1940 2.1940 4.6437 4.6437 4.7631 4.7631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4221 0.2484 ( 5622 PWs) bands (ev): -13.3627 -13.3627 -13.2717 -13.2717 -7.7971 -7.7971 -7.6641 -7.6641 -6.8480 -6.8480 -6.7420 -6.7420 -6.1833 -6.1833 -6.0010 -6.0010 -5.5699 -5.5699 -5.5562 -5.5562 -4.3589 -4.3589 -4.2757 -4.2757 1.8058 1.8058 2.2104 2.2104 4.6162 4.6162 4.8497 4.8498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4221-0.6932 ( 5620 PWs) bands (ev): -13.3141 -13.3141 -13.3001 -13.3001 -7.9458 -7.9458 -7.8366 -7.8366 -6.8116 -6.8116 -6.6636 -6.6636 -6.1191 -6.1191 -6.0330 -6.0330 -5.4485 -5.4485 -5.3726 -5.3726 -4.3678 -4.3678 -4.3488 -4.3488 1.8404 1.8404 2.1133 2.1133 4.6695 4.6695 4.9880 4.9880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4221-0.4578 ( 5608 PWs) bands (ev): -13.3392 -13.3392 -13.2699 -13.2699 -7.9565 -7.9565 -7.9011 -7.9011 -6.8054 -6.8054 -6.6153 -6.6153 -6.1026 -6.1026 -6.0003 -6.0003 -5.4279 -5.4279 -5.2960 -5.2960 -4.4957 -4.4957 -4.3918 -4.3918 1.9278 1.9278 2.0426 2.0426 4.6177 4.6177 5.1256 5.1256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6331-0.3336 ( 5618 PWs) bands (ev): -13.3200 -13.3200 -13.2329 -13.2329 -7.8954 -7.8954 -7.7860 -7.7860 -6.8605 -6.8605 -6.6673 -6.6673 -6.1776 -6.1776 -6.0998 -6.0998 -5.4493 -5.4493 -5.3007 -5.3007 -4.6000 -4.6000 -4.4923 -4.4923 1.9208 1.9208 1.9456 1.9456 4.5164 4.5164 4.9171 4.9171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6331-0.0982 ( 5622 PWs) bands (ev): -13.3265 -13.3265 -13.2416 -13.2416 -7.7458 -7.7458 -7.6940 -7.6940 -6.9194 -6.9194 -6.7409 -6.7409 -6.1843 -6.1843 -6.0882 -6.0882 -5.5623 -5.5623 -5.4584 -5.4584 -4.5184 -4.5184 -4.4180 -4.4180 1.8967 1.8967 1.9619 1.9619 4.4296 4.4296 4.8166 4.8166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6331 0.1372 ( 5621 PWs) bands (ev): -13.3141 -13.3141 -13.2636 -13.2636 -7.6511 -7.6511 -7.6129 -7.6129 -6.9083 -6.9083 -6.8527 -6.8527 -6.2003 -6.2003 -6.1025 -6.1025 -5.6232 -5.6232 -5.5950 -5.5950 -4.3992 -4.3992 -4.3475 -4.3475 1.8797 1.8797 2.0101 2.0101 4.4929 4.4929 4.5350 4.5350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6331-0.8044 ( 5627 PWs) bands (ev): -13.2858 -13.2858 -13.2828 -13.2828 -7.7584 -7.7584 -7.6703 -7.6703 -6.8977 -6.8977 -6.8005 -6.8005 -6.1834 -6.1834 -6.1138 -6.1138 -5.5625 -5.5625 -5.5022 -5.5022 -4.4022 -4.4022 -4.3799 -4.3799 1.8266 1.8266 2.0383 2.0383 4.4022 4.4022 4.7303 4.7303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6331-0.5690 ( 5617 PWs) bands (ev): -13.3044 -13.3044 -13.2488 -13.2488 -7.8959 -7.8959 -7.7780 -7.7780 -6.8572 -6.8572 -6.7033 -6.7033 -6.1937 -6.1937 -6.0926 -6.0926 -5.4546 -5.4546 -5.3236 -5.3236 -4.5330 -4.5330 -4.4613 -4.4613 1.8486 1.8486 2.0034 2.0034 4.4934 4.4934 4.8767 4.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5610 PWs) bands (ev): -13.3781 -13.3781 -13.3781 -13.3781 -7.7071 -7.7071 -7.7071 -7.7071 -6.8154 -6.8154 -6.8154 -6.8154 -5.9025 -5.9025 -5.9025 -5.9025 -5.5650 -5.5650 -5.5650 -5.5650 -4.2891 -4.2891 -4.2891 -4.2891 2.1335 2.1335 2.1335 2.1335 4.6870 4.6870 4.6870 4.6870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2354 ( 5610 PWs) bands (ev): -13.3694 -13.3694 -13.3694 -13.3694 -7.8805 -7.8805 -7.8805 -7.8805 -6.6965 -6.6965 -6.6964 -6.6964 -5.8579 -5.8579 -5.8578 -5.8578 -5.5182 -5.5182 -5.5182 -5.5182 -4.2956 -4.2956 -4.2956 -4.2956 2.0822 2.0822 2.0823 2.0823 4.8977 4.8977 4.8977 4.8977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.4708 ( 5596 PWs) bands (ev): -13.3552 -13.3552 -13.3552 -13.3552 -8.0919 -8.0919 -8.0919 -8.0919 -6.5796 -6.5796 -6.5796 -6.5796 -5.7906 -5.7906 -5.7905 -5.7905 -5.4389 -5.4389 -5.4389 -5.4389 -4.2962 -4.2962 -4.2962 -4.2962 2.0223 2.0223 2.0223 2.0223 5.2328 5.2328 5.2328 5.2328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2110-0.1112 ( 5616 PWs) bands (ev): -13.3583 -13.3583 -13.3583 -13.3583 -7.7488 -7.7488 -7.7487 -7.7487 -6.7785 -6.7785 -6.7784 -6.7784 -5.9460 -5.9460 -5.9458 -5.9458 -5.5462 -5.5462 -5.5462 -5.5462 -4.3434 -4.3434 -4.3434 -4.3434 2.1168 2.1168 2.1169 2.1169 4.8845 4.8845 4.8846 4.8846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2110 0.1242 ( 5604 PWs) bands (ev): -13.3590 -13.3590 -13.3590 -13.3590 -7.7291 -7.7291 -7.7290 -7.7290 -6.8061 -6.8061 -6.8060 -6.8060 -5.9410 -5.9410 -5.9408 -5.9408 -5.5761 -5.5761 -5.5761 -5.5761 -4.2899 -4.2899 -4.2899 -4.2899 2.0733 2.0733 2.0733 2.0733 4.8813 4.8814 4.8814 4.8814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2110 0.3596 ( 5598 PWs) bands (ev): -13.3461 -13.3461 -13.3461 -13.3461 -7.9530 -7.9530 -7.9530 -7.9530 -6.6798 -6.6798 -6.6798 -6.6798 -5.8986 -5.8986 -5.8985 -5.8985 -5.4799 -5.4799 -5.4799 -5.4799 -4.2765 -4.2765 -4.2764 -4.2764 1.9935 1.9935 1.9935 1.9935 5.0543 5.0543 5.0544 5.0544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2110-0.5820 ( 5620 PWs) bands (ev): -13.3373 -13.3373 -13.3373 -13.3373 -8.0756 -8.0756 -8.0756 -8.0756 -6.6060 -6.6060 -6.6060 -6.6060 -5.8852 -5.8852 -5.8852 -5.8852 -5.3907 -5.3907 -5.3907 -5.3907 -4.3162 -4.3162 -4.3162 -4.3162 2.0025 2.0025 2.0026 2.0026 5.1297 5.1297 5.1297 5.1297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2110-0.3466 ( 5608 PWs) bands (ev): -13.3449 -13.3449 -13.3449 -13.3449 -7.9754 -7.9754 -7.9754 -7.9754 -6.6398 -6.6398 -6.6396 -6.6396 -5.9072 -5.9072 -5.9071 -5.9071 -5.4366 -5.4366 -5.4366 -5.4366 -4.3620 -4.3620 -4.3620 -4.3620 2.0696 2.0696 2.0696 2.0696 5.1004 5.1004 5.1004 5.1004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4221-0.2224 ( 5612 PWs) bands (ev): -13.3129 -13.3129 -13.3129 -13.3129 -7.8075 -7.8075 -7.8075 -7.8075 -6.7614 -6.7614 -6.7612 -6.7612 -6.0662 -6.0662 -6.0659 -6.0659 -5.4566 -5.4566 -5.4566 -5.4566 -4.4427 -4.4427 -4.4427 -4.4427 2.0684 2.0684 2.0684 2.0684 4.9931 4.9931 4.9931 4.9931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4221 0.0130 ( 5614 PWs) bands (ev): -13.3209 -13.3209 -13.3208 -13.3208 -7.6604 -7.6604 -7.6604 -7.6604 -6.8665 -6.8665 -6.8662 -6.8662 -6.0342 -6.0342 -6.0339 -6.0339 -5.5996 -5.5996 -5.5995 -5.5995 -4.3745 -4.3745 -4.3744 -4.3744 2.0473 2.0473 2.0473 2.0473 4.9601 4.9601 4.9602 4.9602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4221 0.2484 ( 5628 PWs) bands (ev): -13.3162 -13.3162 -13.3162 -13.3162 -7.7463 -7.7463 -7.7462 -7.7462 -6.8447 -6.8447 -6.8445 -6.8445 -5.9992 -5.9992 -5.9990 -5.9990 -5.5869 -5.5869 -5.5868 -5.5868 -4.3134 -4.3134 -4.3133 -4.3133 1.9768 1.9768 1.9768 1.9768 4.8291 4.8291 4.8292 4.8293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4221-0.6932 ( 5632 PWs) bands (ev): -13.3054 -13.3054 -13.3054 -13.3054 -7.9157 -7.9157 -7.9157 -7.9157 -6.7613 -6.7613 -6.7612 -6.7612 -6.0177 -6.0177 -6.0175 -6.0175 -5.4248 -5.4248 -5.4248 -5.4248 -4.3426 -4.3426 -4.3425 -4.3425 1.9541 1.9541 1.9541 1.9541 4.7641 4.7642 4.7643 4.7643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4221-0.4578 ( 5632 PWs) bands (ev): -13.3033 -13.3033 -13.3033 -13.3033 -7.9475 -7.9475 -7.9475 -7.9475 -6.7034 -6.7034 -6.7034 -6.7034 -6.0658 -6.0658 -6.0657 -6.0657 -5.3509 -5.3509 -5.3509 -5.3509 -4.4214 -4.4214 -4.4214 -4.4214 2.0227 2.0227 2.0227 2.0227 4.8443 4.8443 4.8444 4.8444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6331-0.3336 ( 5622 PWs) bands (ev): -13.2758 -13.2758 -13.2758 -13.2758 -7.8274 -7.8274 -7.8274 -7.8274 -6.7998 -6.7998 -6.7997 -6.7997 -6.1771 -6.1771 -6.1771 -6.1771 -5.3507 -5.3507 -5.3507 -5.3507 -4.5016 -4.5016 -4.5016 -4.5016 2.0283 2.0283 2.0283 2.0283 4.6206 4.6206 4.6206 4.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6331-0.0982 ( 5612 PWs) bands (ev): -13.2833 -13.2833 -13.2833 -13.2833 -7.7121 -7.7121 -7.7120 -7.7120 -6.8857 -6.8857 -6.8855 -6.8855 -6.1033 -6.1033 -6.1030 -6.1030 -5.5112 -5.5112 -5.5111 -5.5111 -4.4521 -4.4521 -4.4521 -4.4521 2.0031 2.0031 2.0031 2.0031 4.6663 4.6663 4.6664 4.6664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6331 0.1372 ( 5620 PWs) bands (ev): -13.2875 -13.2875 -13.2875 -13.2875 -7.6412 -7.6412 -7.6411 -7.6411 -6.9373 -6.9373 -6.9370 -6.9370 -6.0359 -6.0359 -6.0356 -6.0356 -5.6569 -5.6569 -5.6568 -5.6568 -4.3771 -4.3771 -4.3770 -4.3770 1.9713 1.9713 1.9713 1.9713 4.6982 4.6982 4.6982 4.6982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6331-0.8044 ( 5616 PWs) bands (ev): -13.2827 -13.2827 -13.2827 -13.2827 -7.7199 -7.7199 -7.7198 -7.7198 -6.9144 -6.9144 -6.9142 -6.9142 -6.0489 -6.0489 -6.0487 -6.0487 -5.5662 -5.5662 -5.5661 -5.5661 -4.3825 -4.3825 -4.3825 -4.3825 1.9499 1.9499 1.9499 1.9499 4.6012 4.6012 4.6013 4.6013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6331-0.5690 ( 5634 PWs) bands (ev): -13.2755 -13.2755 -13.2755 -13.2755 -7.8293 -7.8293 -7.8293 -7.8293 -6.8338 -6.8338 -6.8337 -6.8337 -6.1359 -6.1359 -6.1358 -6.1358 -5.3787 -5.3787 -5.3787 -5.3787 -4.4595 -4.4595 -4.4595 -4.4595 1.9868 1.9868 1.9869 1.9869 4.5654 4.5654 4.5654 4.5654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.5666 ev ! total energy = -39.17164753 Ry Harris-Foulkes estimate = -39.17164752 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.97102433 Ry hartree contribution = 17.25367224 Ry xc contribution = -20.78934084 Ry ewald contribution = -11.66495459 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BH3.save init_run : 1.87s CPU 1.95s WALL ( 1 calls) electrons : 27.79s CPU 28.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.76s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 24.35s CPU 24.85s WALL ( 7 calls) sum_band : 3.28s CPU 3.33s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.08s CPU 0.07s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 810 calls) cegterg : 23.80s CPU 24.18s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.11s WALL ( 378 calls) addusdens : 0.07s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 18.02s CPU 18.53s WALL ( 1584 calls) s_psi : 0.33s CPU 0.37s WALL ( 1584 calls) g_psi : 0.05s CPU 0.05s WALL ( 1152 calls) cdiaghg : 5.00s CPU 4.81s WALL ( 1530 calls) cegterg:over : 0.60s CPU 0.64s WALL ( 1152 calls) cegterg:upda : 0.58s CPU 0.54s WALL ( 1152 calls) cegterg:last : 0.20s CPU 0.20s WALL ( 378 calls) cdiaghg:chol : 0.23s CPU 0.29s WALL ( 1530 calls) cdiaghg:inve : 0.13s CPU 0.11s WALL ( 1530 calls) cdiaghg:para : 0.29s CPU 0.29s WALL ( 3060 calls) Called by h_psi: h_psi:vloc : 16.83s CPU 17.32s WALL ( 1584 calls) h_psi:vnl : 1.12s CPU 1.16s WALL ( 1584 calls) add_vuspsi : 0.42s CPU 0.43s WALL ( 1584 calls) General routines calbec : 0.90s CPU 0.90s WALL ( 1962 calls) fft : 0.07s CPU 0.08s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 18.39s CPU 18.89s WALL ( 174932 calls) interpolate : 0.03s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 6.67s CPU 6.85s WALL ( 175224 calls) PWSCF : 31.87s CPU 33.79s WALL This run was terminated on: 14:23:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=