Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 2 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 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 98 59 16 4995 2375 355 Max 99 60 17 4999 2400 361 Sum 3533 2155 611 179893 86049 12903 bravais-lattice index = 14 lattice parameter (alat) = 12.3399 a.u. unit-cell volume = 1801.0291 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.339911 celldm(2)= 0.889587 celldm(3)= 1.101072 celldm(4)= 0.206033 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 0.889587 0.000000 ) a(3) = ( 0.000000 0.226858 1.077448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.124118 -0.236684 ) b(3) = ( 0.000000 0.000000 0.928119 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) F 7.00 18.99840 F( 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 ) ( 0.1134288 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5387242 ) 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 ) ( -0.1134288 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5387242 ) 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= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2320297), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4640593), wk = 0.0125000 k( 4) = ( 0.0000000 0.2248235 -0.0473368), wk = 0.0250000 k( 5) = ( 0.0000000 0.2248235 0.1846929), wk = 0.0250000 k( 6) = ( 0.0000000 0.2248235 -0.5113961), wk = 0.0250000 k( 7) = ( 0.0000000 0.2248235 -0.2793664), wk = 0.0250000 k( 8) = ( 0.0000000 0.4496471 -0.0946735), wk = 0.0250000 k( 9) = ( 0.0000000 0.4496471 0.1373561), wk = 0.0250000 k( 10) = ( 0.0000000 0.4496471 -0.5587329), wk = 0.0250000 k( 11) = ( 0.0000000 0.4496471 -0.3267032), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2320297), wk = 0.0500000 k( 14) = ( 0.2500000 -0.0000000 -0.4640593), wk = 0.0250000 k( 15) = ( 0.2500000 0.2248235 -0.0473368), wk = 0.0500000 k( 16) = ( 0.2500000 0.2248235 0.1846929), wk = 0.0500000 k( 17) = ( 0.2500000 0.2248235 -0.5113961), wk = 0.0500000 k( 18) = ( 0.2500000 0.2248235 -0.2793664), wk = 0.0500000 k( 19) = ( 0.2500000 0.4496471 -0.0946735), wk = 0.0500000 k( 20) = ( 0.2500000 0.4496471 0.1373561), wk = 0.0500000 k( 21) = ( 0.2500000 0.4496471 -0.5587329), wk = 0.0500000 k( 22) = ( 0.2500000 0.4496471 -0.3267032), wk = 0.0500000 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 0.0000000 0.2320297), wk = 0.0250000 k( 25) = ( -0.5000000 0.0000000 -0.4640593), wk = 0.0125000 k( 26) = ( -0.5000000 0.2248235 -0.0473368), wk = 0.0250000 k( 27) = ( -0.5000000 0.2248235 0.1846929), wk = 0.0250000 k( 28) = ( -0.5000000 0.2248235 -0.5113961), wk = 0.0250000 k( 29) = ( -0.5000000 0.2248235 -0.2793664), wk = 0.0250000 k( 30) = ( -0.5000000 0.4496471 -0.0946735), wk = 0.0250000 k( 31) = ( -0.5000000 0.4496471 0.1373561), wk = 0.0250000 k( 32) = ( -0.5000000 0.4496471 -0.5587329), wk = 0.0250000 k( 33) = ( -0.5000000 0.4496471 -0.3267032), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0500000 k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0500000 k( 16) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 17) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0500000 k( 18) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0500000 k( 19) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0500000 k( 20) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0500000 k( 22) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0500000 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0250000 k( 25) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0125000 k( 26) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0250000 k( 27) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 28) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000 k( 29) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000 k( 30) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0250000 k( 31) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 32) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000 Dense grid: 179893 G-vectors FFT dimensions: ( 72, 64, 80) Smooth grid: 86049 G-vectors FFT dimensions: ( 60, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 624, 100) NL pseudopotentials 1.14 Mb ( 312, 240) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4996) G-vector shells 0.04 Mb ( 4814) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 624, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.73 Mb ( 240, 2, 100) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 83.99943, renormalised to 84.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.5 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 = 2.9 total cpu time spent up to now is 25.5 secs total energy = -352.27430062 Ry Harris-Foulkes estimate = -354.22130817 Ry estimated scf accuracy < 3.07679419 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.4 total cpu time spent up to now is 43.6 secs total energy = -352.82458826 Ry Harris-Foulkes estimate = -353.26880451 Ry estimated scf accuracy < 0.73231278 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 3.3 total cpu time spent up to now is 60.7 secs total energy = -353.01238680 Ry Harris-Foulkes estimate = -353.06073386 Ry estimated scf accuracy < 0.08983635 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.3 total cpu time spent up to now is 78.6 secs total energy = -353.03315261 Ry Harris-Foulkes estimate = -353.03771271 Ry estimated scf accuracy < 0.00893256 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.8 total cpu time spent up to now is 95.1 secs total energy = -353.03511237 Ry Harris-Foulkes estimate = -353.03536858 Ry estimated scf accuracy < 0.00053697 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 3.2 total cpu time spent up to now is 111.2 secs total energy = -353.03524589 Ry Harris-Foulkes estimate = -353.03530149 Ry estimated scf accuracy < 0.00011791 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 125.4 secs total energy = -353.03527138 Ry Harris-Foulkes estimate = -353.03527148 Ry estimated scf accuracy < 0.00000140 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 140.6 secs total energy = -353.03527178 Ry Harris-Foulkes estimate = -353.03527177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 3.0 total cpu time spent up to now is 157.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10811 PWs) bands (ev): -24.7002 -24.7002 -24.6814 -24.6814 -24.6777 -24.6777 -24.6638 -24.6638 -15.9640 -15.9640 -15.9026 -15.9026 -13.3342 -13.3342 -13.3265 -13.3265 -12.7895 -12.7895 -12.7071 -12.7071 -10.3886 -10.3886 -10.3798 -10.3798 -9.5375 -9.5375 -9.3638 -9.3638 -8.2096 -8.2096 -8.0044 -8.0044 -7.2352 -7.2352 -7.1316 -7.1316 -6.6546 -6.6546 -6.6051 -6.6051 -5.7812 -5.7812 -5.7187 -5.7187 -5.6260 -5.6260 -5.3085 -5.3085 -5.1684 -5.1684 -5.0503 -5.0503 -5.0385 -5.0385 -4.8881 -4.8881 -4.6258 -4.6258 -4.4440 -4.4440 -4.4185 -4.4185 -4.3069 -4.3069 -3.0942 -3.0942 -3.0086 -3.0086 -2.8276 -2.8276 -2.6797 -2.6797 -2.5565 -2.5565 -2.4672 -2.4672 -1.0467 -1.0467 -0.6547 -0.6547 -0.0758 -0.0758 0.1638 0.1638 4.6072 4.6072 4.7268 4.7268 5.0665 5.0665 5.2768 5.2768 6.0956 6.0956 7.4608 7.4608 7.7459 7.7459 8.1139 8.1140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2320 ( 10766 PWs) bands (ev): -24.6969 -24.6969 -24.6810 -24.6810 -24.6788 -24.6788 -24.6663 -24.6663 -15.9552 -15.9552 -15.9118 -15.9118 -13.3323 -13.3323 -13.3269 -13.3269 -12.7782 -12.7782 -12.7200 -12.7200 -10.3863 -10.3863 -10.3798 -10.3798 -9.5165 -9.5165 -9.3937 -9.3937 -8.1838 -8.1838 -8.0389 -8.0389 -7.2159 -7.2159 -7.1428 -7.1428 -6.6457 -6.6457 -6.6102 -6.6102 -5.7032 -5.7032 -5.6938 -5.6938 -5.6355 -5.6355 -5.2519 -5.2519 -5.2130 -5.2130 -5.1318 -5.1318 -5.0500 -5.0500 -4.9392 -4.9392 -4.5722 -4.5722 -4.4544 -4.4544 -4.4035 -4.4035 -4.3221 -4.3221 -3.0758 -3.0758 -3.0195 -3.0195 -2.8653 -2.8653 -2.7886 -2.7886 -2.4613 -2.4613 -2.4297 -2.4297 -0.9694 -0.9694 -0.6862 -0.6862 -0.0706 -0.0706 0.0909 0.0909 4.6177 4.6177 4.6951 4.6951 5.0918 5.0918 5.2261 5.2261 6.3411 6.3411 7.5486 7.5486 7.5582 7.5582 7.9826 7.9826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4641 ( 10758 PWs) bands (ev): -24.6890 -24.6890 -24.6890 -24.6890 -24.6726 -24.6726 -24.6726 -24.6726 -15.9337 -15.9337 -15.9337 -15.9337 -13.3289 -13.3289 -13.3289 -13.3289 -12.7499 -12.7499 -12.7499 -12.7499 -10.3820 -10.3820 -10.3820 -10.3820 -9.4595 -9.4595 -9.4595 -9.4595 -8.1156 -8.1156 -8.1156 -8.1156 -7.1754 -7.1754 -7.1754 -7.1754 -6.6261 -6.6261 -6.6261 -6.6261 -5.6690 -5.6690 -5.6690 -5.6690 -5.4631 -5.4631 -5.4631 -5.4631 -5.1438 -5.1438 -5.1438 -5.1438 -5.0478 -5.0478 -5.0478 -5.0478 -4.4977 -4.4977 -4.4977 -4.4977 -4.3617 -4.3617 -4.3617 -4.3617 -3.0410 -3.0410 -3.0410 -3.0410 -2.8802 -2.8802 -2.8802 -2.8802 -2.4020 -2.4020 -2.4020 -2.4020 -0.8036 -0.8036 -0.8036 -0.8036 -0.0249 -0.0249 -0.0249 -0.0249 4.6445 4.6445 4.6445 4.6445 5.1527 5.1527 5.1527 5.1527 6.9191 6.9191 6.9191 6.9191 7.8377 7.8377 7.8377 7.8377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2248-0.0473 ( 10774 PWs) bands (ev): -24.6983 -24.6983 -24.6831 -24.6831 -24.6764 -24.6764 -24.6651 -24.6651 -15.9649 -15.9649 -15.8957 -15.8957 -13.3539 -13.3539 -13.3301 -13.3301 -12.7887 -12.7887 -12.7315 -12.7315 -10.3699 -10.3699 -10.3454 -10.3454 -9.4797 -9.4797 -9.3908 -9.3908 -8.1550 -8.1550 -8.0436 -8.0436 -7.2198 -7.2198 -7.2147 -7.2147 -6.6215 -6.6215 -6.6174 -6.6174 -5.8153 -5.8153 -5.6857 -5.6857 -5.6530 -5.6530 -5.3140 -5.3140 -5.2318 -5.2318 -5.0779 -5.0779 -5.0269 -5.0269 -4.8818 -4.8818 -4.5416 -4.5416 -4.4431 -4.4431 -4.3947 -4.3947 -4.3554 -4.3554 -3.0648 -3.0648 -3.0282 -3.0282 -2.8303 -2.8303 -2.6837 -2.6837 -2.5004 -2.5004 -2.4788 -2.4788 -1.0046 -1.0046 -0.6279 -0.6279 -0.0580 -0.0580 0.1719 0.1719 4.5280 4.5280 4.5980 4.5980 5.0294 5.0294 5.2757 5.2757 6.1315 6.1315 7.2931 7.2931 7.4503 7.4503 8.1999 8.2003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2248 0.1847 ( 10757 PWs) bands (ev): -24.6956 -24.6956 -24.6801 -24.6801 -24.6791 -24.6791 -24.6681 -24.6681 -15.9513 -15.9513 -15.9098 -15.9098 -13.3415 -13.3415 -13.3397 -13.3397 -12.7941 -12.7941 -12.7289 -12.7289 -10.3636 -10.3636 -10.3560 -10.3560 -9.5071 -9.5071 -9.3554 -9.3554 -8.1827 -8.1827 -8.0125 -8.0125 -7.2777 -7.2777 -7.1675 -7.1675 -6.6427 -6.6427 -6.5976 -6.5976 -5.7331 -5.7331 -5.7201 -5.7201 -5.6201 -5.6201 -5.2751 -5.2751 -5.2707 -5.2707 -5.0892 -5.0892 -5.0415 -5.0415 -4.9424 -4.9424 -4.5482 -4.5482 -4.4399 -4.4399 -4.4221 -4.4221 -4.3243 -4.3243 -3.0643 -3.0643 -3.0145 -3.0145 -2.8395 -2.8395 -2.7226 -2.7226 -2.5174 -2.5174 -2.4243 -2.4243 -0.9330 -0.9330 -0.6568 -0.6568 -0.0559 -0.0559 0.1012 0.1012 4.5633 4.5633 4.5716 4.5716 5.0805 5.0805 5.2004 5.2004 6.4368 6.4368 7.1369 7.1369 7.3260 7.3260 8.2811 8.2812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2248-0.5114 ( 10751 PWs) bands (ev): -24.6880 -24.6880 -24.6867 -24.6867 -24.6746 -24.6746 -24.6735 -24.6735 -15.9360 -15.9360 -15.9255 -15.9255 -13.3508 -13.3508 -13.3294 -13.3294 -12.7793 -12.7793 -12.7444 -12.7444 -10.3664 -10.3664 -10.3529 -10.3529 -9.4960 -9.4960 -9.3705 -9.3705 -8.1644 -8.1644 -8.0358 -8.0358 -7.3043 -7.3043 -7.1443 -7.1443 -6.6488 -6.6488 -6.5894 -6.5894 -5.7635 -5.7635 -5.6177 -5.6177 -5.4734 -5.4734 -5.4214 -5.4214 -5.1878 -5.1878 -5.1777 -5.1777 -5.0424 -5.0424 -5.0190 -5.0190 -4.5144 -4.5144 -4.4638 -4.4638 -4.4155 -4.4155 -4.3230 -4.3230 -3.0430 -3.0430 -3.0168 -3.0168 -2.8545 -2.8545 -2.8353 -2.8353 -2.4914 -2.4914 -2.3442 -2.3442 -0.7736 -0.7736 -0.7665 -0.7665 -0.0134 -0.0134 -0.0116 -0.0116 4.5256 4.5256 4.5778 4.5778 5.1043 5.1043 5.1744 5.1744 6.6840 6.6840 7.0637 7.0637 7.6972 7.6972 7.8424 7.8424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2248-0.2794 ( 10748 PWs) bands (ev): -24.6947 -24.6947 -24.6808 -24.6808 -24.6801 -24.6801 -24.6673 -24.6673 -15.9587 -15.9587 -15.9024 -15.9024 -13.3574 -13.3574 -13.3255 -13.3255 -12.7683 -12.7683 -12.7525 -12.7525 -10.3710 -10.3710 -10.3440 -10.3440 -9.4500 -9.4500 -9.4245 -9.4245 -8.1077 -8.1077 -8.0959 -8.0959 -7.2773 -7.2773 -7.1606 -7.1606 -6.6378 -6.6378 -6.5990 -6.5990 -5.7977 -5.7977 -5.6346 -5.6346 -5.5948 -5.5948 -5.2788 -5.2788 -5.2312 -5.2312 -5.1929 -5.1929 -5.0255 -5.0255 -4.9443 -4.9443 -4.4932 -4.4932 -4.4747 -4.4747 -4.3969 -4.3969 -4.3499 -4.3499 -3.0408 -3.0408 -3.0352 -3.0352 -2.8621 -2.8621 -2.7874 -2.7874 -2.5006 -2.5006 -2.3623 -2.3623 -0.9268 -0.9268 -0.6591 -0.6591 -0.0534 -0.0534 0.0997 0.0997 4.5108 4.5108 4.5876 4.5876 5.0405 5.0405 5.2529 5.2529 6.2583 6.2583 7.4892 7.4892 7.7403 7.7403 7.8317 7.8317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4496-0.0947 ( 10732 PWs) bands (ev): -24.6936 -24.6936 -24.6874 -24.6874 -24.6729 -24.6729 -24.6685 -24.6685 -15.9665 -15.9665 -15.8845 -15.8845 -13.3848 -13.3848 -13.3374 -13.3374 -12.7874 -12.7874 -12.7678 -12.7678 -10.3433 -10.3433 -10.2950 -10.2950 -9.4308 -9.4308 -9.3677 -9.3677 -8.1000 -8.1000 -8.0545 -8.0545 -7.3851 -7.3851 -7.1989 -7.1989 -6.6375 -6.6375 -6.5801 -6.5801 -5.9538 -5.9538 -5.6143 -5.6143 -5.5530 -5.5530 -5.2939 -5.2939 -5.2917 -5.2917 -5.0979 -5.0979 -5.0974 -5.0974 -4.8773 -4.8773 -4.5134 -4.5134 -4.4438 -4.4438 -4.4009 -4.4009 -4.3500 -4.3500 -3.0378 -3.0378 -3.0169 -3.0169 -2.8204 -2.8204 -2.6455 -2.6455 -2.5715 -2.5715 -2.4182 -2.4182 -0.9290 -0.9290 -0.5803 -0.5803 -0.0253 -0.0253 0.1866 0.1866 4.3750 4.3750 4.4046 4.4046 4.9774 4.9774 5.2759 5.2759 6.2594 6.2594 7.0086 7.0086 7.3605 7.3605 7.9150 7.9151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4496 0.1374 ( 10733 PWs) bands (ev): -24.6912 -24.6912 -24.6841 -24.6841 -24.6751 -24.6751 -24.6720 -24.6720 -15.9524 -15.9524 -15.8990 -15.8990 -13.3717 -13.3717 -13.3468 -13.3468 -12.7943 -12.7943 -12.7660 -12.7660 -10.3336 -10.3336 -10.3051 -10.3051 -9.4078 -9.4078 -9.3939 -9.3939 -8.0928 -8.0928 -8.0670 -8.0670 -7.3140 -7.3140 -7.2530 -7.2530 -6.6164 -6.6164 -6.5992 -6.5992 -5.8626 -5.8626 -5.6844 -5.6844 -5.5462 -5.5462 -5.3353 -5.3353 -5.2703 -5.2703 -5.1255 -5.1255 -5.0713 -5.0713 -4.9260 -4.9260 -4.4743 -4.4743 -4.4244 -4.4244 -4.3934 -4.3934 -4.3879 -4.3879 -3.0327 -3.0327 -3.0278 -3.0278 -2.8197 -2.8197 -2.6899 -2.6899 -2.4938 -2.4938 -2.4477 -2.4477 -0.8610 -0.8610 -0.6057 -0.6057 -0.0261 -0.0261 0.1175 0.1175 4.3809 4.3809 4.4231 4.4231 5.0204 5.0204 5.2087 5.2087 6.4282 6.4282 7.0579 7.0579 7.1380 7.1380 8.1112 8.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4496-0.5587 ( 10723 PWs) bands (ev): -24.6842 -24.6842 -24.6822 -24.6822 -24.6789 -24.6789 -24.6771 -24.6771 -15.9292 -15.9292 -15.9226 -15.9226 -13.3643 -13.3643 -13.3519 -13.3519 -12.7917 -12.7917 -12.7711 -12.7711 -10.3245 -10.3245 -10.3167 -10.3167 -9.4407 -9.4407 -9.3579 -9.3579 -8.1211 -8.1211 -8.0393 -8.0393 -7.3364 -7.3364 -7.2346 -7.2346 -6.6244 -6.6244 -6.5912 -6.5912 -5.7994 -5.7994 -5.7003 -5.7003 -5.4410 -5.4410 -5.4194 -5.4194 -5.2464 -5.2464 -5.1562 -5.1562 -5.0704 -5.0704 -4.9996 -4.9996 -4.4680 -4.4680 -4.4507 -4.4507 -4.3925 -4.3925 -4.3617 -4.3617 -3.0309 -3.0309 -3.0178 -3.0178 -2.8002 -2.8002 -2.7863 -2.7863 -2.4826 -2.4826 -2.3918 -2.3918 -0.7121 -0.7121 -0.7065 -0.7065 0.0094 0.0094 0.0102 0.0102 4.3856 4.3856 4.4121 4.4121 5.0889 5.0889 5.1338 5.1338 6.6331 6.6331 6.8298 6.8298 7.6494 7.6494 7.8007 7.8007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4496-0.3267 ( 10722 PWs) bands (ev): -24.6899 -24.6899 -24.6852 -24.6852 -24.6766 -24.6766 -24.6706 -24.6706 -15.9570 -15.9570 -15.8944 -15.8944 -13.3811 -13.3811 -13.3388 -13.3388 -12.7792 -12.7792 -12.7785 -12.7785 -10.3402 -10.3402 -10.3005 -10.3005 -9.4494 -9.4494 -9.3460 -9.3460 -8.1225 -8.1225 -8.0325 -8.0325 -7.3955 -7.3955 -7.1924 -7.1924 -6.6407 -6.6407 -6.5768 -6.5768 -5.9152 -5.9152 -5.6093 -5.6093 -5.5051 -5.5051 -5.3010 -5.3010 -5.2287 -5.2287 -5.1879 -5.1879 -5.1251 -5.1251 -4.9187 -4.9187 -4.5162 -4.5162 -4.4522 -4.4522 -4.3911 -4.3911 -4.3407 -4.3407 -3.0343 -3.0343 -3.0094 -3.0094 -2.8269 -2.8269 -2.7251 -2.7251 -2.5492 -2.5492 -2.3633 -2.3633 -0.8565 -0.8565 -0.6080 -0.6080 -0.0247 -0.0247 0.1170 0.1170 4.3846 4.3846 4.3937 4.3937 4.9999 4.9999 5.2444 5.2444 6.3097 6.3097 7.3104 7.3104 7.3131 7.3131 7.9083 7.9086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10774 PWs) bands (ev): -24.6975 -24.6975 -24.6843 -24.6843 -24.6755 -24.6755 -24.6657 -24.6657 -15.9566 -15.9566 -15.9133 -15.9133 -13.3409 -13.3409 -13.3356 -13.3356 -12.7794 -12.7794 -12.7210 -12.7210 -10.3557 -10.3557 -10.3526 -10.3526 -9.4659 -9.4659 -9.3438 -9.3438 -8.1992 -8.1992 -8.0560 -8.0560 -7.2994 -7.2994 -7.2339 -7.2339 -6.6449 -6.6449 -6.6105 -6.6105 -5.7425 -5.7425 -5.6959 -5.6959 -5.6416 -5.6416 -5.3470 -5.3470 -5.1794 -5.1794 -5.1695 -5.1695 -5.0154 -5.0154 -4.8644 -4.8644 -4.5187 -4.5187 -4.4748 -4.4748 -4.3915 -4.3915 -4.3785 -4.3785 -3.0381 -3.0381 -3.0008 -3.0008 -2.8801 -2.8801 -2.7698 -2.7698 -2.4254 -2.4254 -2.3646 -2.3646 -0.9516 -0.9516 -0.6669 -0.6669 -0.0710 -0.0710 0.0937 0.0937 4.6163 4.6163 4.6920 4.6920 5.0667 5.0667 5.2146 5.2146 6.1434 6.1434 6.9748 6.9748 7.6079 7.6079 7.7530 7.7530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2320 ( 10760 PWs) bands (ev): -24.6943 -24.6943 -24.6818 -24.6818 -24.6785 -24.6785 -24.6684 -24.6684 -15.9503 -15.9503 -15.9197 -15.9197 -13.3400 -13.3400 -13.3362 -13.3362 -12.7711 -12.7711 -12.7299 -12.7299 -10.3549 -10.3549 -10.3526 -10.3526 -9.4500 -9.4500 -9.3640 -9.3640 -8.1769 -8.1769 -8.0745 -8.0745 -7.2960 -7.2960 -7.2485 -7.2485 -6.6384 -6.6384 -6.6141 -6.6141 -5.7296 -5.7296 -5.6671 -5.6671 -5.5963 -5.5963 -5.3403 -5.3403 -5.2052 -5.2052 -5.1297 -5.1297 -5.0826 -5.0826 -4.9209 -4.9209 -4.5127 -4.5127 -4.4594 -4.4594 -4.4058 -4.4058 -4.3687 -4.3687 -3.0312 -3.0312 -3.0047 -3.0047 -2.8809 -2.8809 -2.7569 -2.7569 -2.4438 -2.4438 -2.3509 -2.3509 -0.9120 -0.9120 -0.7018 -0.7018 -0.0626 -0.0626 0.0509 0.0509 4.5871 4.5871 4.6434 4.6434 5.1264 5.1264 5.2171 5.2171 6.3562 6.3562 7.0932 7.0932 7.4596 7.4596 7.6151 7.6151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4641 ( 10746 PWs) bands (ev): -24.6867 -24.6867 -24.6867 -24.6867 -24.6748 -24.6748 -24.6748 -24.6748 -15.9351 -15.9351 -15.9351 -15.9351 -13.3380 -13.3380 -13.3380 -13.3380 -12.7509 -12.7509 -12.7509 -12.7509 -10.3533 -10.3533 -10.3533 -10.3533 -9.4092 -9.4092 -9.4090 -9.4090 -8.1241 -8.1241 -8.1238 -8.1238 -7.2778 -7.2778 -7.2775 -7.2775 -6.6251 -6.6251 -6.6247 -6.6247 -5.6903 -5.6903 -5.6891 -5.6891 -5.4359 -5.4359 -5.4354 -5.4354 -5.1792 -5.1792 -5.1786 -5.1786 -5.0385 -5.0385 -5.0375 -5.0375 -4.4865 -4.4865 -4.4842 -4.4842 -4.3825 -4.3825 -4.3799 -4.3799 -3.0198 -3.0198 -3.0160 -3.0160 -2.8224 -2.8224 -2.8178 -2.8178 -2.3913 -2.3913 -2.3910 -2.3910 -0.8053 -0.8053 -0.8049 -0.8049 -0.0226 -0.0226 -0.0220 -0.0220 4.5784 4.5784 4.5786 4.5786 5.2029 5.2029 5.2031 5.2031 6.8777 6.8777 6.8788 6.8788 7.4064 7.4064 7.4067 7.4067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2248-0.0473 ( 10758 PWs) bands (ev): -24.6962 -24.6962 -24.6855 -24.6855 -24.6745 -24.6745 -24.6665 -24.6665 -15.9571 -15.9571 -15.9082 -15.9082 -13.3580 -13.3580 -13.3415 -13.3415 -12.7787 -12.7787 -12.7367 -12.7367 -10.3370 -10.3370 -10.3211 -10.3211 -9.4350 -9.4350 -9.3629 -9.3629 -8.1660 -8.1660 -8.0823 -8.0823 -7.3200 -7.3200 -7.2390 -7.2390 -6.6208 -6.6208 -6.6173 -6.6173 -5.7508 -5.7508 -5.6873 -5.6873 -5.6520 -5.6520 -5.4027 -5.4027 -5.2390 -5.2390 -5.1098 -5.1098 -5.0164 -5.0164 -4.8627 -4.8627 -4.5301 -4.5301 -4.4710 -4.4710 -4.3964 -4.3964 -4.3723 -4.3723 -3.0350 -3.0350 -3.0114 -3.0114 -2.8460 -2.8460 -2.7464 -2.7464 -2.4053 -2.4053 -2.3763 -2.3763 -0.9154 -0.9154 -0.6408 -0.6408 -0.0531 -0.0531 0.1044 0.1044 4.5276 4.5276 4.5720 4.5720 5.0390 5.0390 5.2155 5.2155 6.1586 6.1586 6.9022 6.9022 7.3458 7.3458 7.9036 7.9036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2248 0.1847 ( 10749 PWs) bands (ev): -24.6935 -24.6935 -24.6827 -24.6827 -24.6771 -24.6771 -24.6694 -24.6694 -15.9473 -15.9473 -15.9179 -15.9179 -13.3505 -13.3505 -13.3489 -13.3489 -12.7820 -12.7820 -12.7349 -12.7349 -10.3309 -10.3309 -10.3280 -10.3280 -9.4517 -9.4517 -9.3404 -9.3404 -8.1873 -8.1873 -8.0697 -8.0697 -7.3246 -7.3246 -7.2245 -7.2245 -6.6342 -6.6342 -6.6032 -6.6032 -5.7673 -5.7673 -5.6792 -5.6792 -5.5731 -5.5731 -5.3678 -5.3678 -5.2868 -5.2868 -5.1545 -5.1545 -5.0267 -5.0267 -4.8963 -4.8963 -4.5077 -4.5077 -4.4768 -4.4768 -4.3983 -4.3983 -4.3703 -4.3703 -3.0364 -3.0364 -3.0091 -3.0091 -2.8487 -2.8487 -2.7283 -2.7283 -2.4384 -2.4384 -2.3460 -2.3460 -0.8811 -0.8811 -0.6755 -0.6755 -0.0476 -0.0476 0.0628 0.0628 4.5294 4.5294 4.5519 4.5519 5.0987 5.0987 5.1895 5.1895 6.4494 6.4494 7.0597 7.0597 7.0925 7.0925 7.6457 7.6457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2248-0.5114 ( 10753 PWs) bands (ev): -24.6873 -24.6873 -24.6837 -24.6837 -24.6777 -24.6777 -24.6741 -24.6741 -15.9365 -15.9365 -15.9289 -15.9289 -13.3569 -13.3569 -13.3420 -13.3420 -12.7723 -12.7723 -12.7453 -12.7453 -10.3354 -10.3354 -10.3232 -10.3232 -9.4428 -9.4428 -9.3496 -9.3496 -8.1776 -8.1776 -8.0839 -8.0839 -7.3457 -7.3457 -7.2062 -7.2062 -6.6384 -6.6384 -6.5971 -6.5971 -5.7560 -5.7560 -5.6579 -5.6579 -5.4715 -5.4715 -5.4076 -5.4076 -5.3057 -5.3057 -5.1463 -5.1463 -5.0457 -5.0457 -4.9776 -4.9776 -4.5108 -4.5108 -4.4536 -4.4536 -4.4080 -4.4080 -4.3661 -4.3661 -3.0361 -3.0361 -3.0075 -3.0075 -2.8163 -2.8163 -2.7669 -2.7669 -2.4387 -2.4387 -2.3311 -2.3311 -0.7820 -0.7820 -0.7711 -0.7711 -0.0095 -0.0095 -0.0057 -0.0057 4.4774 4.4774 4.5205 4.5205 5.1545 5.1545 5.2024 5.2024 6.5617 6.5617 7.0954 7.0954 7.2429 7.2429 7.7048 7.7048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2248-0.2794 ( 10751 PWs) bands (ev): -24.6929 -24.6929 -24.6832 -24.6832 -24.6778 -24.6778 -24.6689 -24.6689 -15.9527 -15.9527 -15.9129 -15.9129 -13.3606 -13.3606 -13.3384 -13.3384 -12.7662 -12.7662 -12.7500 -12.7500 -10.3388 -10.3388 -10.3189 -10.3189 -9.4185 -9.4185 -9.3796 -9.3796 -8.1486 -8.1486 -8.1041 -8.1041 -7.3454 -7.3454 -7.2164 -7.2164 -6.6317 -6.6317 -6.6044 -6.6044 -5.7408 -5.7408 -5.6639 -5.6639 -5.5993 -5.5993 -5.4172 -5.4172 -5.1948 -5.1948 -5.1459 -5.1459 -5.0445 -5.0445 -4.9332 -4.9332 -4.5244 -4.5244 -4.4602 -4.4602 -4.3951 -4.3951 -4.3730 -4.3730 -3.0329 -3.0329 -3.0101 -3.0101 -2.8333 -2.8333 -2.7591 -2.7591 -2.4371 -2.4371 -2.3374 -2.3374 -0.8763 -0.8763 -0.6752 -0.6752 -0.0445 -0.0445 0.0640 0.0640 4.4800 4.4800 4.5367 4.5367 5.0907 5.0907 5.2312 5.2312 6.2291 6.2291 6.9324 6.9324 7.6957 7.6957 7.9013 7.9013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4496-0.0947 ( 10742 PWs) bands (ev): -24.6931 -24.6931 -24.6887 -24.6887 -24.6718 -24.6718 -24.6686 -24.6686 -15.9578 -15.9578 -15.9000 -15.9000 -13.3846 -13.3846 -13.3517 -13.3517 -12.7771 -12.7771 -12.7619 -12.7619 -10.3080 -10.3080 -10.2722 -10.2722 -9.4048 -9.4048 -9.3587 -9.3587 -8.1481 -8.1481 -8.1166 -8.1166 -7.3539 -7.3539 -7.2189 -7.2189 -6.6282 -6.6282 -6.5892 -6.5892 -5.8588 -5.8588 -5.6422 -5.6422 -5.5982 -5.5982 -5.4852 -5.4852 -5.2105 -5.2105 -5.1321 -5.1321 -5.0399 -5.0399 -4.8636 -4.8636 -4.5510 -4.5510 -4.4441 -4.4441 -4.4110 -4.4110 -4.3733 -4.3733 -3.0465 -3.0465 -3.0087 -3.0087 -2.8050 -2.8050 -2.6961 -2.6961 -2.4284 -2.4284 -2.3506 -2.3506 -0.8497 -0.8497 -0.5938 -0.5938 -0.0209 -0.0209 0.1229 0.1229 4.3633 4.3633 4.3927 4.3927 4.9961 4.9961 5.2135 5.2135 6.1989 6.1989 6.7658 6.7658 7.2872 7.2872 7.6504 7.6504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4496 0.1374 ( 10756 PWs) bands (ev): -24.6907 -24.6907 -24.6858 -24.6858 -24.6741 -24.6741 -24.6718 -24.6718 -15.9477 -15.9477 -15.9100 -15.9100 -13.3771 -13.3771 -13.3596 -13.3596 -12.7807 -12.7807 -12.7601 -12.7601 -10.3000 -10.3000 -10.2797 -10.2797 -9.3954 -9.3954 -9.3718 -9.3718 -8.1388 -8.1388 -8.1135 -8.1135 -7.3235 -7.3235 -7.2576 -7.2576 -6.6135 -6.6135 -6.6020 -6.6020 -5.8110 -5.8110 -5.7048 -5.7048 -5.5453 -5.5453 -5.4390 -5.4390 -5.2678 -5.2678 -5.1210 -5.1210 -5.0586 -5.0586 -4.9068 -4.9068 -4.5219 -4.5219 -4.4778 -4.4778 -4.3842 -4.3842 -4.3807 -4.3807 -3.0408 -3.0408 -3.0155 -3.0155 -2.7939 -2.7939 -2.6959 -2.6959 -2.4081 -2.4081 -2.3706 -2.3706 -0.8189 -0.8189 -0.6269 -0.6269 -0.0166 -0.0166 0.0851 0.0851 4.3615 4.3615 4.3958 4.3958 5.0527 5.0527 5.1892 5.1892 6.4025 6.4025 6.8808 6.8808 7.0398 7.0398 7.9284 7.9284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4496-0.5587 ( 10761 PWs) bands (ev): -24.6854 -24.6854 -24.6820 -24.6820 -24.6792 -24.6792 -24.6758 -24.6758 -15.9312 -15.9312 -15.9265 -15.9265 -13.3727 -13.3727 -13.3639 -13.3639 -12.7793 -12.7793 -12.7629 -12.7629 -10.2936 -10.2936 -10.2863 -10.2863 -9.4125 -9.4125 -9.3518 -9.3518 -8.1554 -8.1554 -8.1026 -8.1026 -7.3245 -7.3245 -7.2517 -7.2517 -6.6181 -6.6181 -6.5961 -6.5961 -5.7853 -5.7853 -5.7153 -5.7153 -5.4688 -5.4688 -5.4427 -5.4427 -5.2781 -5.2781 -5.1696 -5.1696 -5.0398 -5.0398 -4.9780 -4.9780 -4.5175 -4.5175 -4.4694 -4.4694 -4.3993 -4.3993 -4.3649 -4.3649 -3.0342 -3.0342 -3.0225 -3.0225 -2.7603 -2.7603 -2.7323 -2.7323 -2.4138 -2.4138 -2.3508 -2.3508 -0.7270 -0.7270 -0.7200 -0.7200 0.0183 0.0183 0.0208 0.0208 4.3480 4.3480 4.3710 4.3710 5.1304 5.1304 5.1625 5.1625 6.5192 6.5192 6.7714 6.7714 7.4654 7.4654 7.6949 7.6949 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 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-4.3658 -4.3658 -3.0441 -3.0441 -3.0117 -3.0117 -2.7862 -2.7862 -2.7131 -2.7131 -2.4398 -2.4398 -2.3293 -2.3293 -0.8160 -0.8160 -0.6274 -0.6274 -0.0153 -0.0153 0.0862 0.0862 4.3491 4.3491 4.3712 4.3712 5.0466 5.0466 5.2147 5.2147 6.2250 6.2250 6.8380 6.8380 7.5191 7.5191 7.8284 7.8285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10764 PWs) bands (ev): -24.6909 -24.6909 -24.6909 -24.6909 -24.6706 -24.6706 -24.6706 -24.6706 -15.9366 -15.9366 -15.9366 -15.9366 -13.3461 -13.3461 -13.3461 -13.3461 -12.7519 -12.7519 -12.7519 -12.7519 -10.3244 -10.3244 -10.3244 -10.3244 -9.3547 -9.3547 -9.3547 -9.3547 -8.1474 -8.1474 -8.1474 -8.1474 -7.3546 -7.3546 -7.3546 -7.3546 -6.6301 -6.6301 -6.6301 -6.6301 -5.7339 -5.7339 -5.7339 -5.7339 -5.4436 -5.4436 -5.4436 -5.4436 -5.2374 -5.2374 -5.2374 -5.2374 -4.9238 -4.9238 -4.9238 -4.9238 -4.5257 -4.5257 -4.5257 -4.5257 -4.3632 -4.3632 -4.3632 -4.3632 -2.9927 -2.9927 -2.9927 -2.9927 -2.8635 -2.8635 -2.8635 -2.8635 -2.3048 -2.3048 -2.3048 -2.3048 -0.7647 -0.7647 -0.7647 -0.7647 -0.0242 -0.0242 -0.0242 -0.0242 4.6366 4.6366 4.6366 4.6366 5.1121 5.1121 5.1121 5.1121 6.4084 6.4084 6.4084 6.4084 7.5018 7.5018 7.5018 7.5018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2320 ( 10762 PWs) bands (ev): -24.6880 -24.6880 -24.6880 -24.6880 -24.6735 -24.6735 -24.6735 -24.6735 -15.9365 -15.9365 -15.9365 -15.9365 -13.3465 -13.3465 -13.3465 -13.3465 -12.7519 -12.7519 -12.7519 -12.7519 -10.3248 -10.3248 -10.3248 -10.3248 -9.3542 -9.3542 -9.3540 -9.3540 -8.1394 -8.1394 -8.1391 -8.1391 -7.3694 -7.3694 -7.3691 -7.3691 -6.6304 -6.6304 -6.6301 -6.6301 -5.7191 -5.7191 -5.7177 -5.7177 -5.4307 -5.4307 -5.4303 -5.4303 -5.2040 -5.2040 -5.2020 -5.2020 -4.9876 -4.9876 -4.9867 -4.9867 -4.5418 -4.5418 -4.5378 -4.5378 -4.3509 -4.3509 -4.3475 -4.3475 -2.9940 -2.9940 -2.9907 -2.9907 -2.8203 -2.8203 -2.8169 -2.8169 -2.3382 -2.3382 -2.3382 -2.3382 -0.7848 -0.7848 -0.7844 -0.7844 -0.0221 -0.0221 -0.0216 -0.0216 4.5707 4.5707 4.5710 4.5710 5.1834 5.1834 5.1835 5.1835 6.5672 6.5672 6.5679 6.5679 7.3858 7.3858 7.3865 7.3865 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 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6.9945 6.9945 6.9945 6.9945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2248-0.0473 ( 10766 PWs) bands (ev): -24.6910 -24.6910 -24.6910 -24.6910 -24.6703 -24.6703 -24.6703 -24.6703 -15.9350 -15.9350 -15.9350 -15.9350 -13.3574 -13.3574 -13.3574 -13.3574 -12.7552 -12.7552 -12.7552 -12.7552 -10.3009 -10.3009 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-2.3153 -2.3153 -0.7605 -0.7605 -0.7604 -0.7604 -0.0076 -0.0076 -0.0074 -0.0074 4.5093 4.5093 4.5094 4.5094 5.1451 5.1451 5.1454 5.1454 6.7038 6.7038 6.7049 6.7049 7.0867 7.0867 7.0877 7.0877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2248-0.5114 ( 10762 PWs) bands (ev): -24.6835 -24.6835 -24.6835 -24.6835 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-4.9961 -4.9961 -4.5632 -4.5632 -4.5587 -4.5587 -4.3508 -4.3508 -4.3472 -4.3472 -3.0023 -3.0023 -3.0010 -3.0010 -2.7770 -2.7770 -2.7756 -2.7756 -2.3377 -2.3377 -2.3376 -2.3376 -0.7577 -0.7577 -0.7574 -0.7574 -0.0038 -0.0038 -0.0031 -0.0031 4.4659 4.4659 4.4662 4.4662 5.1719 5.1719 5.1719 5.1719 6.3885 6.3885 6.3892 6.3892 7.7942 7.7942 7.7943 7.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4496-0.0947 ( 10746 PWs) bands (ev): -24.6913 -24.6913 -24.6913 -24.6913 -24.6698 -24.6698 -24.6698 -24.6698 -15.9324 -15.9324 -15.9324 -15.9324 -13.3752 -13.3752 -13.3752 -13.3752 -12.7613 -12.7613 -12.7613 -12.7613 -10.2615 -10.2615 -10.2615 -10.2615 -9.3630 -9.3630 -9.3629 -9.3629 -8.1794 -8.1794 -8.1793 -8.1793 -7.2944 -7.2944 -7.2939 -7.2939 -6.6159 -6.6159 -6.6157 -6.6157 -5.6923 -5.6923 -5.6889 -5.6889 -5.6086 -5.6086 -5.6055 -5.6055 -5.1936 -5.1936 -5.1934 -5.1934 -4.9310 -4.9310 -4.9296 -4.9296 -4.5637 -4.5637 -4.5602 -4.5602 -4.3736 -4.3736 -4.3719 -4.3719 -3.0226 -3.0226 -3.0212 -3.0212 -2.7540 -2.7540 -2.7526 -2.7526 -2.3029 -2.3029 -2.3029 -2.3029 -0.6866 -0.6866 -0.6865 -0.6865 0.0189 0.0189 0.0192 0.0192 4.3626 4.3626 4.3627 4.3627 5.0831 5.0831 5.0832 5.0832 6.3262 6.3262 6.3263 6.3263 7.4445 7.4445 7.4448 7.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4496 0.1374 ( 10752 PWs) bands (ev): -24.6887 -24.6887 -24.6887 -24.6887 -24.6723 -24.6723 -24.6723 -24.6723 -15.9320 -15.9320 -15.9320 -15.9320 -13.3773 -13.3773 -13.3773 -13.3773 -12.7606 -12.7606 -12.7606 -12.7606 -10.2609 -10.2609 -10.2608 -10.2608 -9.3649 -9.3649 -9.3647 -9.3647 -8.1662 -8.1662 -8.1662 -8.1662 -7.3090 -7.3090 -7.3076 -7.3076 -6.6165 -6.6165 -6.6160 -6.6160 -5.7429 -5.7429 -5.7387 -5.7387 -5.5044 -5.5044 -5.5017 -5.5017 -5.2015 -5.2015 -5.2004 -5.2004 -4.9787 -4.9787 -4.9757 -4.9757 -4.5694 -4.5694 -4.5649 -4.5649 -4.3691 -4.3691 -4.3684 -4.3684 -3.0230 -3.0230 -3.0188 -3.0188 -2.7360 -2.7360 -2.7317 -2.7317 -2.3128 -2.3128 -2.3126 -2.3126 -0.7119 -0.7119 -0.7117 -0.7117 0.0230 0.0230 0.0233 0.0233 4.3525 4.3525 4.3526 4.3526 5.1233 5.1233 5.1236 5.1236 6.5249 6.5249 6.5260 6.5260 7.2994 7.2994 7.3003 7.3003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4496-0.5587 ( 10748 PWs) bands (ev): -24.6847 -24.6847 -24.6847 -24.6847 -24.6763 -24.6763 -24.6763 -24.6763 -15.9317 -15.9317 -15.9317 -15.9317 -13.3784 -13.3784 -13.3783 -13.3783 -12.7608 -12.7608 -12.7608 -12.7608 -10.2598 -10.2598 -10.2597 -10.2597 -9.3637 -9.3637 -9.3636 -9.3636 -8.1700 -8.1700 -8.1700 -8.1700 -7.3048 -7.3048 -7.3033 -7.3033 -6.6153 -6.6153 -6.6148 -6.6148 -5.7478 -5.7478 -5.7437 -5.7437 -5.4748 -5.4748 -5.4726 -5.4726 -5.1755 -5.1755 -5.1731 -5.1731 -5.0465 -5.0465 -5.0447 -5.0447 -4.5591 -4.5591 -4.5564 -4.5564 -4.3679 -4.3679 -4.3671 -4.3671 -3.0247 -3.0247 -3.0203 -3.0203 -2.7107 -2.7107 -2.7061 -2.7061 -2.3270 -2.3270 -2.3267 -2.3267 -0.7357 -0.7357 -0.7355 -0.7355 0.0286 0.0286 0.0292 0.0292 4.3192 4.3192 4.3193 4.3193 5.1743 5.1743 5.1747 5.1747 6.5444 6.5444 6.5457 6.5457 7.5555 7.5555 7.5576 7.5576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4496-0.3267 ( 10770 PWs) bands (ev): -24.6887 -24.6887 -24.6887 -24.6887 -24.6724 -24.6724 -24.6724 -24.6724 -15.9322 -15.9322 -15.9322 -15.9322 -13.3762 -13.3762 -13.3762 -13.3762 -12.7615 -12.7615 -12.7615 -12.7615 -10.2605 -10.2605 -10.2604 -10.2604 -9.3618 -9.3618 -9.3618 -9.3618 -8.1831 -8.1831 -8.1830 -8.1830 -7.2904 -7.2904 -7.2897 -7.2897 -6.6146 -6.6146 -6.6145 -6.6145 -5.7095 -5.7095 -5.7061 -5.7061 -5.5711 -5.5711 -5.5684 -5.5684 -5.1795 -5.1795 -5.1788 -5.1788 -4.9828 -4.9828 -4.9819 -4.9819 -4.5526 -4.5526 -4.5520 -4.5520 -4.3725 -4.3725 -4.3706 -4.3706 -3.0249 -3.0249 -3.0225 -3.0225 -2.7301 -2.7301 -2.7276 -2.7276 -2.3162 -2.3162 -2.3160 -2.3160 -0.7108 -0.7108 -0.7107 -0.7107 0.0250 0.0250 0.0256 0.0256 4.3294 4.3294 4.3295 4.3295 5.1347 5.1347 5.1349 5.1349 6.3395 6.3395 6.3403 6.3403 7.7922 7.7922 7.7926 7.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.1142 ev ! total energy = -353.03527179 Ry Harris-Foulkes estimate = -353.03527179 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -273.81552365 Ry hartree contribution = 168.06724068 Ry xc contribution = -100.33793234 Ry ewald contribution = -146.94905647 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H2C3F.save init_run : 14.52s CPU 7.73s WALL ( 1 calls) electrons : 247.28s CPU 148.78s WALL ( 1 calls) Called by init_run: wfcinit : 13.19s CPU 6.85s WALL ( 1 calls) potinit : 0.38s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 212.45s CPU 130.52s WALL ( 9 calls) sum_band : 33.67s CPU 17.59s WALL ( 9 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.18s CPU 0.10s WALL ( 10 calls) newd : 0.71s CPU 0.40s WALL ( 10 calls) mix_rho : 0.13s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.47s WALL ( 627 calls) cegterg : 206.59s CPU 127.43s WALL ( 297 calls) Called by sum_band: sum_band:bec : 1.67s CPU 0.84s WALL ( 297 calls) addusdens : 0.47s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 139.56s CPU 77.86s WALL ( 1316 calls) s_psi : 12.53s CPU 7.14s WALL ( 1316 calls) g_psi : 0.35s CPU 0.22s WALL ( 986 calls) cdiaghg : 32.35s CPU 26.34s WALL ( 1283 calls) cegterg:over : 10.95s CPU 7.82s WALL ( 986 calls) cegterg:upda : 9.71s CPU 6.23s WALL ( 986 calls) cegterg:last : 1.84s CPU 1.78s WALL ( 297 calls) cdiaghg:chol : 1.78s CPU 1.55s WALL ( 1283 calls) cdiaghg:inve : 1.43s CPU 1.13s WALL ( 1283 calls) cdiaghg:para : 2.31s CPU 2.00s WALL ( 2566 calls) Called by h_psi: h_psi:vloc : 110.85s CPU 61.66s WALL ( 1316 calls) h_psi:vnl : 28.15s CPU 15.82s WALL ( 1316 calls) add_vuspsi : 13.72s CPU 7.62s WALL ( 1316 calls) General routines calbec : 19.96s CPU 11.04s WALL ( 1613 calls) fft : 0.35s CPU 0.21s WALL ( 294 calls) ffts : 0.09s CPU 0.04s WALL ( 76 calls) fftw : 123.14s CPU 67.55s WALL ( 413360 calls) interpolate : 0.15s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 56.40s CPU 31.53s WALL ( 413730 calls) PWSCF : 4m28.38s CPU 2m46.04s WALL This run was terminated on: 0:28:48 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=