Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:58 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 band group 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 104 63 17 6850 3289 473 Max 105 64 18 6857 3322 482 Sum 3771 2295 637 246737 118955 17205 bravais-lattice index = 14 lattice parameter (alat) = 10.6581 a.u. unit-cell volume = 2493.1138 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 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)= 10.658055 celldm(2)= 1.281915 celldm(3)= 1.606383 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 1.281915 0.000000 ) a(3) = ( 0.000000 0.000000 1.606383 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.780083 -0.000000 ) b(3) = ( 0.000000 0.000000 0.622517 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6409574 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8031915 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6409574 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8031915 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6409574 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8031915 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6409574 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8031915 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2075055), wk = 0.0333333 k( 3) = ( 0.0000000 0.1950207 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1950207 0.2075055), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3900415 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3900415 0.2075055), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2075055), wk = 0.0666667 k( 9) = ( 0.2000000 0.1950207 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1950207 0.2075055), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3900415 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3900415 0.2075055), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2075055), wk = 0.0666667 k( 15) = ( 0.4000000 0.1950207 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1950207 0.2075055), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3900415 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3900415 0.2075055), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 246737 G-vectors FFT dimensions: ( 64, 80, 100) Smooth grid: 118955 G-vectors FFT dimensions: ( 48, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.25 Mb ( 856, 172) NL pseudopotentials 2.19 Mb ( 428, 336) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 6852) G-vector shells 0.03 Mb ( 3443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.99 Mb ( 856, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 1.76 Mb ( 336, 2, 172) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.99885, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 27.6 secs total energy = -883.15115217 Ry Harris-Foulkes estimate = -886.12076438 Ry estimated scf accuracy < 3.77747118 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.3 total cpu time spent up to now is 50.0 secs total energy = -880.41370423 Ry Harris-Foulkes estimate = -892.68100798 Ry estimated scf accuracy < 49.39113244 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 2.8 total cpu time spent up to now is 70.4 secs total energy = -885.18808312 Ry Harris-Foulkes estimate = -885.54057919 Ry estimated scf accuracy < 2.00632066 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 83.5 secs total energy = -885.15950320 Ry Harris-Foulkes estimate = -885.28915438 Ry estimated scf accuracy < 1.24208499 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.7 secs total energy = -885.05050649 Ry Harris-Foulkes estimate = -885.18244885 Ry estimated scf accuracy < 0.76816540 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.9 secs total energy = -885.01347373 Ry Harris-Foulkes estimate = -885.07572334 Ry estimated scf accuracy < 0.36418623 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 1.6 total cpu time spent up to now is 123.6 secs total energy = -885.03039279 Ry Harris-Foulkes estimate = -885.03171771 Ry estimated scf accuracy < 0.03163435 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 6.2 total cpu time spent up to now is 142.0 secs total energy = -885.02634370 Ry Harris-Foulkes estimate = -885.03089779 Ry estimated scf accuracy < 0.03127098 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 155.2 secs total energy = -885.02406047 Ry Harris-Foulkes estimate = -885.02769223 Ry estimated scf accuracy < 0.01517353 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.5 total cpu time spent up to now is 169.8 secs total energy = -885.02596248 Ry Harris-Foulkes estimate = -885.02631799 Ry estimated scf accuracy < 0.00381802 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 3.6 total cpu time spent up to now is 185.3 secs total energy = -885.02571609 Ry Harris-Foulkes estimate = -885.02620184 Ry estimated scf accuracy < 0.00261177 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 198.4 secs total energy = -885.02605734 Ry Harris-Foulkes estimate = -885.02609298 Ry estimated scf accuracy < 0.00064476 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 1.0 total cpu time spent up to now is 211.5 secs total energy = -885.02598639 Ry Harris-Foulkes estimate = -885.02607244 Ry estimated scf accuracy < 0.00046896 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 224.7 secs total energy = -885.02603406 Ry Harris-Foulkes estimate = -885.02604789 Ry estimated scf accuracy < 0.00010509 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 237.9 secs total energy = -885.02604092 Ry Harris-Foulkes estimate = -885.02604094 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.9 total cpu time spent up to now is 257.3 secs total energy = -885.02604095 Ry Harris-Foulkes estimate = -885.02604099 Ry estimated scf accuracy < 0.00000037 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 270.4 secs total energy = -885.02604097 Ry Harris-Foulkes estimate = -885.02604098 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 1.2 total cpu time spent up to now is 283.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14899 PWs) bands (ev): -25.1505 -25.1505 -25.1219 -25.1219 -25.0853 -25.0853 -25.0747 -25.0747 -23.9750 -23.9750 -23.9731 -23.9731 -23.9396 -23.9396 -23.9388 -23.9388 -23.8065 -23.8065 -23.7919 -23.7919 -23.7782 -23.7782 -23.7689 -23.7689 -23.4966 -23.4966 -23.4697 -23.4697 -23.4693 -23.4693 -23.4470 -23.4470 -14.7425 -14.7425 -14.7407 -14.7407 -14.7403 -14.7403 -14.7375 -14.7375 -8.6364 -8.6364 -8.6204 -8.6204 -8.5885 -8.5885 -8.4901 -8.4901 -7.2019 -7.2019 -7.1536 -7.1536 -7.1101 -7.1101 -7.1071 -7.1071 -7.0866 -7.0866 -7.0753 -7.0753 -7.0100 -7.0100 -6.9860 -6.9860 -6.9010 -6.9010 -6.8959 -6.8959 -6.8711 -6.8711 -6.8407 -6.8407 -5.1895 -5.1895 -5.0049 -5.0049 -4.9265 -4.9265 -4.9238 -4.9238 -4.9190 -4.9190 -4.8807 -4.8807 -4.8119 -4.8119 -4.7572 -4.7572 -4.6020 -4.6020 -4.5808 -4.5808 -4.5540 -4.5540 -4.5442 -4.5442 -4.4324 -4.4324 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.9412 0.9412 0.8819 0.8819 0.6335 0.6335 0.1847 0.1847 0.1365 0.1365 0.0765 0.0765 0.0013 0.0013 0.0008 0.0008 0.0007 0.0007 0.0001 0.0001 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 0.2075 ( 14870 PWs) bands (ev): -25.1437 -25.1437 -25.1294 -25.1294 -25.0824 -25.0824 -25.0771 -25.0771 -23.9745 -23.9745 -23.9736 -23.9736 -23.9394 -23.9394 -23.9390 -23.9390 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-2.9106 -2.9106 -2.9018 -2.9018 -2.8828 -2.8828 -2.8700 -2.8700 -2.8487 -2.8487 -2.8385 -2.8385 -2.8312 -2.8312 -2.8137 -2.8137 -2.8115 -2.8115 -2.7935 -2.7935 -2.7866 -2.7866 6.1661 6.1661 6.9344 6.9344 8.7953 8.7953 9.1336 9.1336 9.1437 9.1437 9.2293 9.2293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.3190 -3.3190 -3.3190 -3.3190 -2.9945 -2.9945 -2.9945 -2.9945 -2.9223 -2.9223 -2.9223 -2.9223 -2.8764 -2.8764 -2.8764 -2.8764 -2.7960 -2.7960 -2.7960 -2.7960 -2.7893 -2.7893 -2.7893 -2.7893 -2.7798 -2.7798 -2.7798 -2.7798 6.8275 6.8275 6.8275 6.8275 8.4930 8.4930 8.4930 8.4930 8.7138 8.7138 8.7138 8.7138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9765 0.9765 0.9765 0.9765 0.5876 0.5876 0.5876 0.5876 0.0038 0.0038 0.0038 0.0038 0.0023 0.0023 0.0023 0.0023 0.0012 0.0012 0.0012 0.0012 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 = 0.0000-0.3900 0.2075 ( 14838 PWs) bands (ev): -25.1164 -25.1164 -25.1164 -25.1164 -25.1007 -25.1007 -25.1007 -25.1007 -23.9729 -23.9729 -23.9729 -23.9729 -23.9403 -23.9403 -23.9403 -23.9403 -23.7868 -23.7868 -23.7868 -23.7868 -23.7846 -23.7846 -23.7846 -23.7846 -23.4864 -23.4864 -23.4864 -23.4864 -23.4554 -23.4554 -23.4554 -23.4554 -14.7440 -14.7440 -14.7440 -14.7440 -14.7352 -14.7352 -14.7352 -14.7352 -8.6130 -8.6130 -8.6130 -8.6130 -8.5700 -8.5700 -8.5700 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.9830 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.9568 0.9568 0.8360 0.8360 0.4431 0.4431 0.2941 0.2941 0.1613 0.1613 0.1040 0.1040 0.0534 0.0534 0.0070 0.0070 0.0036 0.0036 0.0022 0.0022 0.0010 0.0010 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 = 0.2000 0.1950-0.0000 ( 14896 PWs) bands (ev): -25.1343 -25.1343 -25.1102 -25.1102 -25.0956 -25.0956 -25.0819 -25.0819 -23.9769 -23.9769 -23.9754 -23.9754 -23.9495 -23.9495 -23.9491 -23.9491 -23.7951 -23.7951 -23.7868 -23.7868 -23.7790 -23.7790 -23.7741 -23.7741 -23.4926 -23.4926 -23.4796 -23.4796 -23.4607 -23.4607 -23.4505 -23.4505 -14.7415 -14.7415 -14.7411 -14.7411 -14.7396 -14.7396 -14.7369 -14.7369 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8.1863 8.4350 8.4350 9.0837 9.0837 9.3677 9.3677 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9982 0.9982 0.9451 0.9451 0.6499 0.6499 0.4590 0.4590 0.2808 0.2808 0.0846 0.0846 0.0341 0.0341 0.0090 0.0090 0.0005 0.0005 0.0004 0.0004 0.0001 0.0001 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 = 0.2000 0.1950 0.2075 ( 14882 PWs) bands (ev): -25.1283 -25.1283 -25.1162 -25.1162 -25.0923 -25.0923 -25.0853 -25.0853 -23.9765 -23.9765 -23.9757 -23.9757 -23.9494 -23.9494 -23.9492 -23.9492 -23.7935 -23.7935 -23.7896 -23.7896 -23.7772 -23.7772 -23.7750 -23.7750 -23.4868 -23.4868 -23.4786 -23.4786 -23.4623 -23.4623 -23.4554 -23.4554 -14.7429 -14.7429 -14.7425 -14.7425 -14.7374 -14.7374 -14.7364 -14.7364 -8.6066 -8.6066 -8.5970 -8.5970 -8.5370 -8.5370 -8.5166 -8.5166 -7.1735 -7.1735 -7.1666 -7.1666 -7.0951 -7.0951 -7.0815 -7.0815 -7.0552 -7.0552 -7.0236 -7.0236 -6.9815 -6.9815 -6.9687 -6.9687 -6.9490 -6.9490 -6.9402 -6.9402 -6.9183 -6.9183 -6.8819 -6.8819 -5.0682 -5.0682 -5.0142 -5.0142 -4.9839 -4.9839 -4.9412 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9750 0.9750 0.7782 0.7782 0.6845 0.6845 0.3532 0.3532 0.2671 0.2671 0.1081 0.1081 0.0444 0.0444 0.0062 0.0062 0.0039 0.0039 0.0012 0.0012 0.0002 0.0002 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 = 0.2000-0.3900 0.0000 ( 14890 PWs) 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-3.5625 -3.5625 -3.4723 -3.4723 -3.4622 -3.4622 -3.4200 -3.4200 -3.4049 -3.4049 -3.3568 -3.3568 -3.3555 -3.3555 -3.3177 -3.3177 -3.3149 -3.3149 -2.9711 -2.9711 -2.9639 -2.9639 -2.9134 -2.9134 -2.9083 -2.9083 -2.8711 -2.8711 -2.8610 -2.8610 -2.8200 -2.8200 -2.8127 -2.8127 -2.7885 -2.7885 -2.7840 -2.7840 -2.7611 -2.7611 -2.7574 -2.7574 7.0480 7.0480 7.0481 7.0481 8.6557 8.6557 8.6561 8.6561 8.8326 8.8326 8.8334 8.8334 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.7700 -2.7700 7.2759 7.2759 7.2760 7.2760 7.8972 7.8972 7.8973 7.8973 9.4627 9.4627 9.4628 9.4629 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.9937 0.9937 0.9698 0.9698 0.9645 0.9645 0.3977 0.3977 0.2934 0.2934 0.0514 0.0514 0.0355 0.0355 0.0016 0.0016 0.0013 0.0013 0.0006 0.0006 0.0006 0.0006 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 = 0.4000-0.0000-0.0000 ( 14886 PWs) bands (ev): -25.1210 -25.1210 -25.1005 -25.1005 -25.0987 -25.0987 -25.0839 -25.0839 -23.9776 -23.9776 -23.9760 -23.9760 -23.9664 -23.9664 -23.9657 -23.9657 -23.7874 -23.7874 -23.7821 -23.7821 -23.7779 -23.7779 -23.7765 -23.7765 -23.4876 -23.4876 -23.4792 -23.4792 -23.4622 -23.4622 -23.4552 -23.4552 -14.7411 -14.7411 -14.7401 -14.7401 -14.7394 -14.7394 -14.7387 -14.7387 -8.5365 -8.5365 -8.5350 -8.5350 -8.5244 -8.5244 -8.4877 -8.4877 -7.2045 -7.2045 -7.1720 -7.1720 -7.1415 -7.1415 -7.0967 -7.0967 -7.0329 -7.0329 -7.0199 -7.0199 -6.9826 -6.9826 -6.9663 -6.9663 -6.9453 -6.9453 -6.9373 -6.9373 -6.8787 -6.8787 -6.8419 -6.8419 -4.9968 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0.0000 k = 0.4000-0.0000 0.2075 ( 14897 PWs) bands (ev): -25.1155 -25.1155 -25.1044 -25.1044 -25.0963 -25.0963 -25.0880 -25.0880 -23.9772 -23.9772 -23.9764 -23.9764 -23.9662 -23.9662 -23.9659 -23.9659 -23.7864 -23.7864 -23.7838 -23.7838 -23.7773 -23.7773 -23.7766 -23.7766 -23.4812 -23.4812 -23.4731 -23.4731 -23.4685 -23.4685 -23.4611 -23.4611 -14.7410 -14.7410 -14.7402 -14.7402 -14.7394 -14.7394 -14.7387 -14.7387 -8.5426 -8.5426 -8.5408 -8.5408 -8.5092 -8.5092 -8.4934 -8.4934 -7.1969 -7.1969 -7.1786 -7.1786 -7.1297 -7.1297 -7.1045 -7.1045 -7.0203 -7.0203 -7.0024 -7.0024 -6.9824 -6.9824 -6.9493 -6.9493 -6.9441 -6.9441 -6.9360 -6.9360 -6.9036 -6.9036 -6.8768 -6.8768 -5.0220 -5.0220 -5.0136 -5.0136 -4.9611 -4.9611 -4.9226 -4.9226 -4.8351 -4.8351 -4.8134 -4.8134 -4.8035 -4.8035 -4.7930 -4.7930 -4.7262 -4.7262 -4.6471 -4.6471 -4.6383 -4.6383 -4.5677 -4.5677 -4.5475 -4.5475 -4.5125 -4.5125 -4.4444 -4.4444 -4.3582 -4.3582 -4.2580 -4.2580 -4.2414 -4.2414 -4.1869 -4.1869 -4.1728 -4.1728 -3.6730 -3.6730 -3.6427 -3.6427 -3.6028 -3.6028 -3.5810 -3.5810 -3.4877 -3.4877 -3.4477 -3.4477 -3.4383 -3.4383 -3.4214 -3.4214 -3.3676 -3.3676 -3.3572 -3.3572 -3.3439 -3.3439 -3.3317 -3.3317 -2.9323 -2.9323 -2.9066 -2.9066 -2.8838 -2.8838 -2.8651 -2.8651 -2.8422 -2.8422 -2.8322 -2.8322 -2.8219 -2.8219 -2.8138 -2.8138 -2.7817 -2.7817 -2.7780 -2.7780 -2.7688 -2.7688 -2.7653 -2.7653 7.1098 7.1098 7.7378 7.7378 8.0473 8.0473 8.5216 8.5216 9.3361 9.3362 9.6001 9.6002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.9289 0.9289 0.7106 0.7106 0.3816 0.3816 0.1034 0.1034 0.0522 0.0522 0.0252 0.0252 0.0141 0.0141 0.0013 0.0013 0.0010 0.0010 0.0005 0.0005 0.0004 0.0004 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 = 0.4000 0.1950-0.0000 ( 14873 PWs) bands (ev): -25.1178 -25.1178 -25.1036 -25.1036 -25.0962 -25.0962 -25.0859 -25.0859 -23.9782 -23.9782 -23.9768 -23.9768 -23.9675 -23.9675 -23.9668 -23.9668 -23.7849 -23.7849 -23.7812 -23.7812 -23.7783 -23.7783 -23.7772 -23.7772 -23.4865 -23.4865 -23.4808 -23.4808 -23.4606 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-2.7816 -2.7816 -2.7642 -2.7642 -2.7572 -2.7572 -2.7483 -2.7483 7.0814 7.0814 7.9758 7.9758 8.5235 8.5235 8.6995 8.6995 8.7675 8.7675 9.3339 9.3339 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9989 0.9989 0.6524 0.6524 0.4150 0.4150 0.1464 0.1464 0.0908 0.0908 0.0104 0.0104 0.0090 0.0090 0.0013 0.0013 0.0004 0.0004 0.0002 0.0002 0.0001 0.0001 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 = 0.4000 0.1950 0.2075 ( 14903 PWs) bands (ev): -25.1127 -25.1127 -25.1024 -25.1024 -25.0985 -25.0985 -25.0902 -25.0902 -23.9777 -23.9777 -23.9770 -23.9770 -23.9674 -23.9674 -23.9671 -23.9671 -23.7842 -23.7842 -23.7824 -23.7824 -23.7778 -23.7778 -23.7773 -23.7773 -23.4804 -23.4804 -23.4753 -23.4753 -23.4661 -23.4661 -23.4616 -23.4616 -14.7409 -14.7409 -14.7407 -14.7407 -14.7385 -14.7385 -14.7379 -14.7379 -8.5454 -8.5454 -8.5373 -8.5373 -8.5131 -8.5131 -8.5077 -8.5077 -7.1719 -7.1719 -7.1611 -7.1611 -7.1165 -7.1165 -7.1064 -7.1064 -7.0189 -7.0189 -7.0030 -7.0030 -6.9760 -6.9760 -6.9611 -6.9611 -6.9535 -6.9535 -6.9452 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9783 0.9783 0.6024 0.6024 0.3280 0.3280 0.1888 0.1888 0.1262 0.1262 0.0477 0.0477 0.0090 0.0090 0.0020 0.0020 0.0011 0.0011 0.0003 0.0003 0.0001 0.0001 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 = 0.4000-0.3900-0.0000 ( 14918 PWs) bands (ev): -25.1106 -25.1106 -25.1106 -25.1106 -25.0910 -25.0910 -25.0910 -25.0910 -23.9781 -23.9781 -23.9781 -23.9781 -23.9682 -23.9682 -23.9682 -23.9682 -23.7802 -23.7802 -23.7802 -23.7802 -23.7795 -23.7795 -23.7795 -23.7795 -23.4838 -23.4838 -23.4838 -23.4838 -23.4577 -23.4577 -23.4577 -23.4577 -14.7414 -14.7414 -14.7414 -14.7414 -14.7371 -14.7371 -14.7371 -14.7371 -8.5396 -8.5396 -8.5394 -8.5394 -8.5202 -8.5202 -8.5199 -8.5199 -7.1366 -7.1366 -7.1346 -7.1346 -7.1131 -7.1131 -7.1095 -7.1095 -7.0225 -7.0225 -7.0218 -7.0218 -6.9869 -6.9869 -6.9864 -6.9864 -6.9607 -6.9607 -6.9578 -6.9578 -6.8727 -6.8727 -6.8711 -6.8711 -4.9656 -4.9656 -4.9628 -4.9628 -4.9409 -4.9409 -4.9379 -4.9379 -4.9029 -4.9029 -4.9018 -4.9018 -4.8445 -4.8445 -4.8434 -4.8434 -4.7247 -4.7247 -4.7117 -4.7117 -4.6636 -4.6636 -4.6471 -4.6471 -4.5382 -4.5382 -4.5349 -4.5349 -4.2913 -4.2913 -4.2901 -4.2901 -4.1973 -4.1973 -4.1921 -4.1921 -4.1318 -4.1318 -4.1317 -4.1317 -3.6498 -3.6498 -3.6482 -3.6482 -3.6038 -3.6038 -3.6011 -3.6011 -3.5061 -3.5061 -3.5028 -3.5028 -3.4255 -3.4255 -3.4180 -3.4180 -3.3962 -3.3962 -3.3938 -3.3938 -3.2926 -3.2926 -3.2919 -3.2919 -3.0245 -3.0245 -3.0221 -3.0221 -2.8697 -2.8697 -2.8674 -2.8674 -2.8379 -2.8379 -2.8319 -2.8319 -2.7966 -2.7966 -2.7925 -2.7925 -2.7904 -2.7904 -2.7865 -2.7865 -2.7453 -2.7453 -2.7433 -2.7433 7.6230 7.6230 7.6231 7.6231 8.5778 8.5778 8.5780 8.5780 9.0794 9.0795 9.0807 9.0808 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4642 0.4642 0.4229 0.4229 0.0772 0.0772 0.0511 0.0511 0.0040 0.0040 0.0030 0.0030 0.0026 0.0026 0.0019 0.0019 0.0001 0.0001 0.0001 0.0001 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 = 0.4000-0.3900 0.2075 ( 14914 PWs) bands (ev): -25.1060 -25.1060 -25.1060 -25.1060 -25.0956 -25.0956 -25.0956 -25.0956 -23.9778 -23.9778 -23.9778 -23.9778 -23.9685 -23.9685 -23.9685 -23.9685 -23.7801 -23.7801 -23.7801 -23.7801 -23.7797 -23.7797 -23.7797 -23.7797 -23.4782 -23.4782 -23.4782 -23.4782 -23.4632 -23.4632 -23.4632 -23.4632 -14.7409 -14.7409 -14.7409 -14.7409 -14.7375 -14.7375 -14.7375 -14.7375 -8.5388 -8.5388 -8.5387 -8.5387 -8.5216 -8.5216 -8.5214 -8.5214 -7.1346 -7.1346 -7.1329 -7.1329 -7.1158 -7.1158 -7.1133 -7.1133 -7.0096 -7.0096 -7.0089 -7.0089 -6.9818 -6.9818 -6.9791 -6.9791 -6.9537 -6.9537 -6.9537 -6.9537 -6.9001 -6.9001 -6.8990 -6.8990 -4.9688 -4.9688 -4.9672 -4.9672 -4.9463 -4.9463 -4.9452 -4.9452 -4.8858 -4.8858 -4.8845 -4.8845 -4.8211 -4.8211 -4.8210 -4.8210 -4.6934 -4.6934 -4.6862 -4.6862 -4.6145 -4.6145 -4.6137 -4.6137 -4.5615 -4.5615 -4.5484 -4.5484 -4.3725 -4.3725 -4.3680 -4.3680 -4.1980 -4.1980 -4.1971 -4.1971 -4.1557 -4.1557 -4.1554 -4.1554 -3.6448 -3.6448 -3.6438 -3.6438 -3.6065 -3.6065 -3.6051 -3.6051 -3.4832 -3.4832 -3.4809 -3.4809 -3.4316 -3.4316 -3.4303 -3.4303 -3.3802 -3.3802 -3.3773 -3.3773 -3.3155 -3.3155 -3.3137 -3.3137 -2.9581 -2.9581 -2.9573 -2.9573 -2.8713 -2.8713 -2.8692 -2.8692 -2.8448 -2.8448 -2.8440 -2.8440 -2.8291 -2.8291 -2.8271 -2.8271 -2.7722 -2.7722 -2.7721 -2.7721 -2.7605 -2.7605 -2.7604 -2.7604 7.8264 7.8264 7.8265 7.8265 8.3670 8.3670 8.3672 8.3672 8.7950 8.7950 8.7950 8.7950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9982 0.9982 0.4946 0.4946 0.4558 0.4558 0.1225 0.1225 0.1157 0.1157 0.0421 0.0421 0.0364 0.0364 0.0007 0.0007 0.0007 0.0007 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.8716 ev ! total energy = -885.02604097 Ry Harris-Foulkes estimate = -885.02604097 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -601.41007793 Ry hartree contribution = 363.13123631 Ry xc contribution = -184.28535843 Ry ewald contribution = -462.45673655 Ry smearing contrib. (-TS) = -0.00510437 Ry convergence has been achieved in 18 iterations Writing output data file BNF4.save init_run : 12.74s CPU 7.13s WALL ( 1 calls) electrons : 410.14s CPU 275.72s WALL ( 1 calls) Called by init_run: wfcinit : 11.46s CPU 6.29s WALL ( 1 calls) potinit : 0.35s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 329.08s CPU 232.56s WALL ( 18 calls) sum_band : 77.17s CPU 40.90s WALL ( 18 calls) v_of_rho : 0.54s CPU 0.29s WALL ( 19 calls) v_h : 0.05s CPU 0.03s WALL ( 19 calls) v_xc : 0.49s CPU 0.27s WALL ( 19 calls) newd : 2.36s CPU 1.27s WALL ( 19 calls) mix_rho : 0.54s CPU 0.28s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.91s CPU 0.96s WALL ( 666 calls) cegterg : 315.40s CPU 225.21s WALL ( 324 calls) Called by sum_band: sum_band:bec : 3.42s CPU 1.73s WALL ( 324 calls) addusdens : 2.18s CPU 1.52s WALL ( 18 calls) Called by *egterg: h_psi : 202.06s CPU 132.43s WALL ( 989 calls) s_psi : 23.30s CPU 16.00s WALL ( 989 calls) g_psi : 0.44s CPU 0.39s WALL ( 647 calls) cdiaghg : 39.80s CPU 36.93s WALL ( 971 calls) cegterg:over : 13.07s CPU 13.04s WALL ( 647 calls) cegterg:upda : 14.12s CPU 10.55s WALL ( 647 calls) cegterg:last : 5.16s CPU 5.17s WALL ( 324 calls) cdiaghg:chol : 2.42s CPU 2.35s WALL ( 971 calls) cdiaghg:inve : 1.86s CPU 1.67s WALL ( 971 calls) cdiaghg:para : 3.15s CPU 3.12s WALL ( 1942 calls) Called by h_psi: h_psi:vloc : 146.67s CPU 95.98s WALL ( 989 calls) h_psi:vnl : 53.09s CPU 35.00s WALL ( 989 calls) add_vuspsi : 25.22s CPU 16.62s WALL ( 989 calls) General routines calbec : 46.42s CPU 27.87s WALL ( 1313 calls) fft : 1.25s CPU 0.66s WALL ( 573 calls) ffts : 0.18s CPU 0.09s WALL ( 148 calls) fftw : 176.77s CPU 109.42s WALL ( 614000 calls) interpolate : 0.39s CPU 0.21s WALL ( 148 calls) Parallel routines fft_scatter : 86.83s CPU 56.11s WALL ( 614721 calls) PWSCF : 7m10.63s CPU 4m56.46s WALL This run was terminated on: 0:28:55 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=