Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:49:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 22 6 1882 1230 188 Max 31 23 7 1890 1251 195 Sum 1085 813 235 67863 44557 6861 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 1257.1650 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.445520 celldm(2)= 1.127665 celldm(3)= 2.701015 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 1.127665 0.000000 ) a(3) = ( 0.000000 0.000000 2.701015 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.886788 -0.000000 ) b(3) = ( 0.000000 0.000000 0.370231 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( -0.5638325 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3505076 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5638325 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3505076 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) 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 ) ( 0.5638325 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3505076 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5638325 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3505076 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1234104), wk = 0.0266667 k( 3) = ( 0.0000000 0.1773576 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1773576 0.1234104), wk = 0.0533333 k( 5) = ( 0.0000000 0.3547153 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3547153 0.1234104), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1234104), wk = 0.0533333 k( 9) = ( 0.2000000 0.1773576 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1773576 0.1234104), wk = 0.1066667 k( 11) = ( 0.2000000 0.3547153 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3547153 0.1234104), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1234104), wk = 0.0533333 k( 15) = ( 0.4000000 0.1773576 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1773576 0.1234104), wk = 0.1066667 k( 17) = ( 0.4000000 0.3547153 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3547153 0.1234104), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 67863 G-vectors FFT dimensions: ( 36, 40, 96) Smooth grid: 44557 G-vectors FFT dimensions: ( 32, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 340, 92) NL pseudopotentials 0.71 Mb ( 170, 272) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1884) G-vector shells 0.01 Mb ( 919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 340, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.98815, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 38.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.8 secs total energy = -644.51588296 Ry Harris-Foulkes estimate = -644.80928954 Ry estimated scf accuracy < 0.42528699 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 2.9 total cpu time spent up to now is 16.5 secs total energy = -644.61294183 Ry Harris-Foulkes estimate = -644.78636396 Ry estimated scf accuracy < 0.33495944 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -644.68799809 Ry Harris-Foulkes estimate = -644.68833503 Ry estimated scf accuracy < 0.00299511 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 6.9 total cpu time spent up to now is 29.0 secs total energy = -644.68914921 Ry Harris-Foulkes estimate = -644.68920576 Ry estimated scf accuracy < 0.00016925 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 33.1 secs total energy = -644.68918229 Ry Harris-Foulkes estimate = -644.68919469 Ry estimated scf accuracy < 0.00002533 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.9 total cpu time spent up to now is 37.4 secs total energy = -644.68918953 Ry Harris-Foulkes estimate = -644.68919080 Ry estimated scf accuracy < 0.00000338 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 41.5 secs total energy = -644.68919042 Ry Harris-Foulkes estimate = -644.68919036 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 47.0 secs total energy = -644.68919047 Ry Harris-Foulkes estimate = -644.68919048 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 51.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5615 PWs) bands (ev): -7.0087 -7.0087 -6.9527 -6.9527 -6.8733 -6.8733 -6.8198 -6.8198 -6.8142 -6.8142 -6.8064 -6.8064 -6.7933 -6.7933 -6.7696 -6.7696 -6.1884 -6.1884 -6.1340 -6.1340 -6.0235 -6.0235 -6.0161 -6.0161 -5.9786 -5.9786 -5.9734 -5.9734 -5.9681 -5.9681 -5.9464 -5.9464 -5.8884 -5.8884 -5.8421 -5.8421 -5.8189 -5.8189 -5.7865 -5.7865 -5.5935 -5.5935 -5.1091 -5.1091 -4.1121 -4.1121 -3.3492 -3.3492 2.1271 2.1271 3.1656 3.1656 3.3791 3.3791 4.0953 4.0953 4.8743 4.8743 4.9469 4.9469 5.0220 5.0220 5.4444 5.4444 5.4708 5.4708 5.5156 5.5156 6.0165 6.0165 6.4820 6.4820 6.6257 6.6257 6.9079 6.9079 9.1169 9.1169 10.2166 10.2166 11.0171 11.0171 11.2711 11.2711 11.9205 11.9205 12.1730 12.1730 12.7870 12.7870 13.2829 13.2829 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 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 0.1234 ( 5605 PWs) bands (ev): -6.9975 -6.9975 -6.9708 -6.9708 -6.8549 -6.8549 -6.8308 -6.8308 -6.8068 -6.8068 -6.8028 -6.8028 -6.7943 -6.7943 -6.7828 -6.7828 -6.1732 -6.1732 -6.1460 -6.1460 -6.0236 -6.0236 -6.0156 -6.0156 -5.9788 -5.9788 -5.9720 -5.9720 -5.9655 -5.9655 -5.9612 -5.9612 -5.8641 -5.8641 -5.8320 -5.8320 -5.8198 -5.8198 -5.7988 -5.7988 -5.5132 -5.5132 -5.2844 -5.2844 -3.8736 -3.8736 -3.5077 -3.5077 2.2748 2.2748 2.7005 2.7005 3.7666 3.7666 4.3153 4.3153 4.3974 4.3974 4.7181 4.7181 5.0413 5.0413 5.2769 5.2769 5.7697 5.7697 5.9620 5.9620 6.2306 6.2306 6.4127 6.4127 6.5185 6.5185 7.1295 7.1295 8.5688 8.5688 9.4687 9.4687 11.2611 11.2611 11.5773 11.5773 11.9573 11.9573 12.3024 12.3024 13.1087 13.1087 13.4442 13.4442 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 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 0.1774-0.0000 ( 5619 PWs) bands (ev): -6.9911 -6.9911 -6.9333 -6.9333 -6.8803 -6.8803 -6.8227 -6.8227 -6.8167 -6.8167 -6.8068 -6.8068 -6.7991 -6.7991 -6.7762 -6.7762 -6.1810 -6.1810 -6.1269 -6.1269 -6.0578 -6.0578 -6.0306 -6.0306 -5.9876 -5.9876 -5.9776 -5.9776 -5.9633 -5.9633 -5.9519 -5.9519 -5.8852 -5.8852 -5.8495 -5.8495 -5.8318 -5.8318 -5.7889 -5.7889 -5.3754 -5.3754 -4.9212 -4.9212 -4.1612 -4.1612 -3.4944 -3.4944 1.5932 1.5932 2.8782 2.8782 3.1131 3.1131 3.4307 3.4307 4.3425 4.3425 5.1195 5.1195 5.1881 5.1881 5.6404 5.6404 6.0678 6.0678 6.1940 6.1940 6.3789 6.3789 6.6028 6.6028 6.7588 6.7588 7.1123 7.1123 9.7064 9.7064 10.2018 10.2018 10.9002 10.9002 11.1480 11.1480 11.4709 11.4709 12.1957 12.1957 12.5182 12.5182 12.8775 12.8775 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 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 0.1774 0.1234 ( 5592 PWs) bands (ev): -6.9801 -6.9801 -6.9533 -6.9533 -6.8604 -6.8604 -6.8350 -6.8350 -6.8094 -6.8094 -6.8044 -6.8044 -6.7993 -6.7993 -6.7869 -6.7869 -6.1663 -6.1663 -6.1393 -6.1393 -6.0508 -6.0508 -6.0362 -6.0362 -5.9831 -5.9831 -5.9766 -5.9766 -5.9649 -5.9649 -5.9594 -5.9594 -5.8700 -5.8700 -5.8483 -5.8483 -5.8248 -5.8248 -5.8026 -5.8026 -5.3019 -5.3019 -5.0925 -5.0925 -3.9403 -3.9403 -3.6252 -3.6252 1.7801 1.7801 2.3357 2.3357 3.1581 3.1581 3.6877 3.6877 4.4765 4.4765 5.1098 5.1098 5.2490 5.2490 5.4606 5.4606 6.0770 6.0770 6.2714 6.2714 6.4030 6.4030 6.5167 6.5167 7.0732 7.0732 7.1860 7.1860 9.2344 9.2344 9.5107 9.5107 10.9582 10.9582 11.0921 11.0921 11.9959 11.9959 12.1289 12.1289 12.7319 12.7319 13.1810 13.1810 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 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 0.3547-0.0000 ( 5553 PWs) bands (ev): -6.9497 -6.9497 -6.9070 -6.9070 -6.8899 -6.8899 -6.8473 -6.8473 -6.8159 -6.8159 -6.8118 -6.8118 -6.7987 -6.7987 -6.7880 -6.7880 -6.1579 -6.1579 -6.1189 -6.1189 -6.0992 -6.0992 -6.0647 -6.0647 -5.9877 -5.9877 -5.9848 -5.9848 -5.9550 -5.9550 -5.9514 -5.9514 -5.8771 -5.8771 -5.8655 -5.8655 -5.8255 -5.8255 -5.8073 -5.8073 -4.8920 -4.8920 -4.4587 -4.4587 -4.4047 -4.4047 -3.9092 -3.9092 1.2031 1.2031 1.6812 1.6812 2.8555 2.8555 3.2439 3.2439 4.2080 4.2080 5.0166 5.0166 5.6668 5.6668 6.0596 6.0596 6.0638 6.0638 6.4530 6.4530 6.9351 6.9351 6.9442 6.9442 7.0733 7.0733 7.9112 7.9112 9.4186 9.4186 10.1812 10.1812 10.6657 10.6657 11.4234 11.4234 11.5215 11.5215 11.8859 11.8859 12.2929 12.2929 12.3316 12.3316 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 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 0.3547 0.1234 ( 5572 PWs) bands (ev): -6.9409 -6.9409 -6.9212 -6.9212 -6.8763 -6.8763 -6.8567 -6.8567 -6.8125 -6.8125 -6.8108 -6.8108 -6.7987 -6.7987 -6.7931 -6.7931 -6.1454 -6.1454 -6.1237 -6.1237 -6.0942 -6.0942 -6.0747 -6.0747 -5.9835 -5.9835 -5.9818 -5.9818 -5.9582 -5.9582 -5.9564 -5.9564 -5.8694 -5.8694 -5.8629 -5.8629 -5.8242 -5.8242 -5.8152 -5.8152 -4.8410 -4.8410 -4.6817 -4.6817 -4.1677 -4.1677 -3.9774 -3.9774 1.3863 1.3863 1.6997 1.6997 2.5243 2.5243 2.8283 2.8283 4.9108 4.9108 5.4777 5.4777 5.7230 5.7230 5.8674 5.8674 6.2513 6.2513 6.3727 6.3727 6.4029 6.4029 6.6789 6.6789 7.3998 7.3998 7.7439 7.7439 9.6256 9.6256 9.9559 9.9559 10.4861 10.4861 10.8317 10.8317 11.6306 11.6306 12.0120 12.0120 12.0892 12.0892 12.2835 12.2835 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 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 = 0.2000-0.0000-0.0000 ( 5597 PWs) bands (ev): -6.9993 -6.9993 -6.9455 -6.9455 -6.8657 -6.8657 -6.8592 -6.8592 -6.8216 -6.8216 -6.8128 -6.8128 -6.7861 -6.7861 -6.7721 -6.7721 -6.2003 -6.2003 -6.1389 -6.1389 -6.0969 -6.0969 -6.0658 -6.0658 -5.9890 -5.9890 -5.9712 -5.9712 -5.9482 -5.9482 -5.9434 -5.9434 -5.8885 -5.8885 -5.8410 -5.8410 -5.8256 -5.8256 -5.7730 -5.7730 -5.2510 -5.2510 -4.8100 -4.8100 -4.0284 -4.0284 -3.3475 -3.3475 1.6882 1.6882 3.0382 3.0382 3.0813 3.0813 3.4851 3.4851 4.3424 4.3424 4.8745 4.8745 4.9949 4.9949 5.1445 5.1445 5.5164 5.5164 6.1386 6.1386 6.3112 6.3112 6.5378 6.5378 6.6973 6.6973 6.7847 6.7847 9.8429 9.8429 10.2907 10.2907 11.0773 11.0773 11.2213 11.2213 11.9013 11.9013 12.1611 12.1611 12.5049 12.5049 12.9554 12.9554 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 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 = 0.2000-0.0000 0.1234 ( 5583 PWs) bands (ev): -6.9895 -6.9895 -6.9602 -6.9602 -6.8677 -6.8677 -6.8477 -6.8477 -6.8229 -6.8229 -6.8095 -6.8095 -6.7869 -6.7869 -6.7789 -6.7789 -6.1962 -6.1962 -6.1620 -6.1620 -6.0624 -6.0624 -6.0411 -6.0411 -6.0067 -6.0067 -5.9880 -5.9880 -5.9590 -5.9590 -5.9434 -5.9434 -5.8849 -5.8849 -5.8382 -5.8382 -5.8106 -5.8106 -5.7836 -5.7836 -5.1785 -5.1785 -4.9748 -4.9748 -3.8062 -3.8062 -3.4831 -3.4831 1.8635 1.8635 2.3823 2.3823 3.3433 3.3433 3.8978 3.8978 4.1403 4.1403 4.7531 4.7531 5.0430 5.0430 5.0920 5.0920 5.8713 5.8713 5.9962 5.9962 6.2849 6.2849 6.3171 6.3171 6.9358 6.9358 7.0795 7.0795 9.2594 9.2594 9.6282 9.6282 11.3473 11.3473 11.6429 11.6429 11.8683 11.8683 12.2675 12.2675 12.4987 12.4987 12.7191 12.7191 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 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 = 0.2000 0.1774-0.0000 ( 5567 PWs) bands (ev): -6.9924 -6.9924 -6.9368 -6.9368 -6.8853 -6.8853 -6.8641 -6.8641 -6.8279 -6.8279 -6.8097 -6.8097 -6.7926 -6.7926 -6.7711 -6.7711 -6.2037 -6.2037 -6.1450 -6.1450 -6.1193 -6.1193 -6.0700 -6.0700 -5.9873 -5.9873 -5.9756 -5.9756 -5.9490 -5.9490 -5.9447 -5.9447 -5.8832 -5.8832 -5.8461 -5.8461 -5.8212 -5.8212 -5.7791 -5.7791 -5.0551 -5.0551 -4.6339 -4.6339 -4.0425 -4.0425 -3.4410 -3.4410 1.6042 1.6042 2.7045 2.7045 2.9122 2.9122 3.6203 3.6203 4.1326 4.1326 4.3830 4.3830 4.5203 4.5203 5.0898 5.0898 5.6357 5.6357 6.0214 6.0214 6.5135 6.5135 6.7537 6.7537 7.0346 7.0346 7.0913 7.0913 10.1631 10.1631 10.4552 10.4552 10.9884 10.9884 11.2280 11.2280 11.7592 11.7592 12.1672 12.1672 12.2550 12.2550 12.7542 12.7542 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 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 = 0.2000 0.1774 0.1234 ( 5585 PWs) bands (ev): -6.9835 -6.9835 -6.9505 -6.9505 -6.8843 -6.8843 -6.8595 -6.8595 -6.8239 -6.8239 -6.8104 -6.8104 -6.7910 -6.7910 -6.7780 -6.7780 -6.2011 -6.2011 -6.1680 -6.1680 -6.0849 -6.0849 -6.0524 -6.0524 -6.0006 -6.0006 -5.9898 -5.9898 -5.9551 -5.9551 -5.9441 -5.9441 -5.8804 -5.8804 -5.8469 -5.8469 -5.8090 -5.8090 -5.7878 -5.7878 -4.9878 -4.9878 -4.7965 -4.7965 -3.8356 -3.8356 -3.5548 -3.5548 1.7881 1.7881 2.3021 2.3021 3.0477 3.0477 3.5564 3.5564 3.9490 3.9490 4.2432 4.2432 4.9939 4.9939 5.3821 5.3821 5.7348 5.7348 5.8987 5.8987 6.4202 6.4202 6.6502 6.6502 7.1001 7.1001 7.1565 7.1565 9.7002 9.7002 9.9513 9.9513 11.0479 11.0479 11.2314 11.2314 12.0433 12.0433 12.1720 12.1720 12.3321 12.3321 12.6810 12.6810 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 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 = 0.2000 0.3547-0.0000 ( 5577 PWs) bands (ev): -6.9719 -6.9719 -6.9309 -6.9309 -6.9134 -6.9134 -6.8801 -6.8801 -6.8346 -6.8346 -6.8065 -6.8065 -6.8002 -6.8002 -6.7710 -6.7710 -6.2101 -6.2101 -6.1804 -6.1804 -6.1043 -6.1043 -6.0822 -6.0822 -5.9884 -5.9884 -5.9771 -5.9771 -5.9582 -5.9582 -5.9420 -5.9420 -5.8705 -5.8705 -5.8559 -5.8559 -5.8088 -5.8088 -5.7930 -5.7930 -4.6094 -4.6094 -4.2116 -4.2116 -4.1982 -4.1982 -3.7460 -3.7460 1.4805 1.4805 1.8922 1.8922 2.9033 2.9033 3.2779 3.2779 4.2780 4.2780 4.3746 4.3746 4.8521 4.8521 4.8974 4.8974 5.2364 5.2364 5.5125 5.5125 6.5816 6.5816 6.9230 6.9230 7.0308 7.0308 7.2840 7.2840 10.2286 10.2286 10.2721 10.2721 11.0879 11.0879 11.4493 11.4493 11.9770 11.9770 12.0742 12.0742 12.7276 12.7276 12.8190 12.8190 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 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 = 0.2000 0.3547 0.1234 ( 5566 PWs) bands (ev): -6.9651 -6.9651 -6.9339 -6.9339 -6.9156 -6.9156 -6.8871 -6.8871 -6.8243 -6.8243 -6.8111 -6.8111 -6.7942 -6.7942 -6.7789 -6.7789 -6.2074 -6.2074 -6.1904 -6.1904 -6.0875 -6.0875 -6.0693 -6.0693 -5.9956 -5.9956 -5.9887 -5.9887 -5.9545 -5.9545 -5.9458 -5.9458 -5.8711 -5.8711 -5.8592 -5.8592 -5.8031 -5.8031 -5.7954 -5.7954 -4.5640 -4.5640 -4.4223 -4.4223 -3.9740 -3.9740 -3.8057 -3.8057 1.6528 1.6528 1.9263 1.9263 2.6623 2.6623 2.9298 2.9298 4.1985 4.1985 4.3800 4.3800 5.0834 5.0834 5.2834 5.2834 5.3503 5.3503 5.7883 5.7883 6.4234 6.4234 6.7176 6.7176 7.0650 7.0650 7.2072 7.2072 9.8645 9.8645 10.0286 10.0286 10.9796 10.9796 11.3335 11.3335 11.7626 11.7626 11.9636 11.9636 12.8651 12.8651 13.0829 13.0830 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 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 = 0.4000-0.0000-0.0000 ( 5547 PWs) bands (ev): -6.9725 -6.9725 -6.9376 -6.9376 -6.9095 -6.9095 -6.8784 -6.8784 -6.8418 -6.8418 -6.8245 -6.8245 -6.7805 -6.7805 -6.7748 -6.7748 -6.1900 -6.1900 -6.1587 -6.1587 -6.1376 -6.1376 -6.1190 -6.1190 -5.9748 -5.9748 -5.9718 -5.9718 -5.9459 -5.9459 -5.9359 -5.9359 -5.8749 -5.8749 -5.8585 -5.8585 -5.7919 -5.7919 -5.7718 -5.7718 -4.5679 -4.5679 -4.1470 -4.1470 -4.0484 -4.0484 -3.5478 -3.5478 1.1319 1.1319 1.6717 1.6717 2.5807 2.5807 3.0918 3.0918 4.2245 4.2245 4.9007 4.9007 5.2703 5.2703 5.6320 5.6320 5.7192 5.7192 6.1865 6.1865 6.6035 6.6035 6.6618 6.6618 6.6814 6.6814 7.2025 7.2025 9.5599 9.5599 10.5197 10.5197 10.5632 10.5632 10.7574 10.7574 11.3042 11.3042 11.6233 11.6233 11.8290 11.8290 11.9514 11.9514 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 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 = 0.4000-0.0000 0.1234 ( 5561 PWs) bands (ev): -6.9624 -6.9624 -6.9406 -6.9406 -6.9169 -6.9169 -6.8897 -6.8897 -6.8416 -6.8416 -6.8071 -6.8071 -6.7837 -6.7837 -6.7768 -6.7768 -6.2062 -6.2062 -6.1836 -6.1836 -6.1051 -6.1051 -6.0694 -6.0694 -6.0065 -6.0065 -5.9846 -5.9846 -5.9572 -5.9572 -5.9245 -5.9245 -5.8939 -5.8939 -5.8344 -5.8344 -5.7927 -5.7927 -5.7729 -5.7729 -4.5139 -4.5139 -4.3524 -4.3524 -3.8230 -3.8230 -3.6218 -3.6218 1.2953 1.2953 1.6140 1.6140 2.4519 2.4519 2.7667 2.7667 4.6885 4.6885 5.1219 5.1219 5.2931 5.2931 5.3416 5.3416 5.9491 5.9491 6.1297 6.1297 6.4946 6.4946 6.5227 6.5227 6.8437 6.8437 7.1373 7.1373 9.8016 9.8016 10.1903 10.1903 10.2472 10.2472 10.5054 10.5054 11.1974 11.1974 11.4907 11.4907 11.7359 11.7359 12.3308 12.3308 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 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 = 0.4000 0.1774-0.0000 ( 5561 PWs) bands (ev): -6.9838 -6.9838 -6.9509 -6.9509 -6.9303 -6.9303 -6.8972 -6.8972 -6.8472 -6.8472 -6.8208 -6.8208 -6.7902 -6.7902 -6.7683 -6.7683 -6.2013 -6.2013 -6.1705 -6.1705 -6.1390 -6.1390 -6.1288 -6.1288 -5.9842 -5.9842 -5.9681 -5.9681 -5.9538 -5.9538 -5.9355 -5.9355 -5.8718 -5.8718 -5.8448 -5.8448 -5.7903 -5.7903 -5.7724 -5.7724 -4.4034 -4.4034 -4.0099 -4.0099 -3.9711 -3.9711 -3.5145 -3.5145 1.3771 1.3771 1.8104 1.8104 2.6040 2.6040 3.0691 3.0691 4.2225 4.2225 4.3499 4.3499 4.7618 4.7618 5.0207 5.0207 5.3902 5.3902 5.7038 5.7038 6.1707 6.1707 6.4685 6.4685 6.5690 6.5690 6.9977 6.9977 10.0977 10.0977 10.3003 10.3003 10.7221 10.7221 10.7730 10.7730 11.7625 11.7625 11.8657 11.8657 12.2594 12.2594 12.6192 12.6192 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 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 = 0.4000 0.1774 0.1234 ( 5558 PWs) bands (ev): -6.9745 -6.9745 -6.9520 -6.9520 -6.9352 -6.9352 -6.9104 -6.9104 -6.8402 -6.8402 -6.8133 -6.8133 -6.7889 -6.7889 -6.7740 -6.7740 -6.2141 -6.2141 -6.1950 -6.1950 -6.1100 -6.1100 -6.0850 -6.0850 -6.0040 -6.0040 -5.9891 -5.9891 -5.9541 -5.9541 -5.9342 -5.9342 -5.8781 -5.8781 -5.8356 -5.8356 -5.7878 -5.7878 -5.7733 -5.7733 -4.3556 -4.3556 -4.2118 -4.2118 -3.7531 -3.7531 -3.5779 -3.5779 1.5247 1.5247 1.7873 1.7873 2.5204 2.5204 2.8102 2.8102 4.1067 4.1067 4.2951 4.2951 5.0993 5.0993 5.3121 5.3121 5.4095 5.4095 5.6149 5.6149 6.2449 6.2449 6.4539 6.4539 6.6413 6.6413 6.9273 6.9273 9.7733 9.7733 10.0210 10.0210 10.4697 10.4697 10.8197 10.8197 11.4450 11.4450 11.6276 11.6276 12.6418 12.6418 12.8846 12.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3547-0.0000 ( 5569 PWs) bands (ev): -6.9998 -6.9998 -6.9825 -6.9825 -6.9587 -6.9587 -6.9282 -6.9282 -6.8514 -6.8514 -6.8171 -6.8171 -6.7992 -6.7992 -6.7633 -6.7633 -6.2236 -6.2236 -6.1815 -6.1815 -6.1411 -6.1411 -6.1319 -6.1319 -5.9892 -5.9892 -5.9717 -5.9717 -5.9676 -5.9676 -5.9322 -5.9322 -5.8649 -5.8649 -5.8286 -5.8286 -5.7872 -5.7872 -5.7723 -5.7723 -4.0751 -4.0751 -3.9002 -3.9002 -3.7210 -3.7210 -3.5245 -3.5245 2.0125 2.0125 2.0581 2.0581 2.4027 2.4027 2.7910 2.7910 3.7978 3.7978 4.1928 4.1928 4.4994 4.4994 4.5677 4.5677 4.9938 4.9938 5.0326 5.0326 5.4726 5.4726 5.7658 5.7658 5.9659 5.9659 6.4674 6.4674 9.9538 9.9538 10.1354 10.1354 11.3095 11.3095 11.8650 11.8650 11.9227 11.9227 12.3210 12.3210 13.0134 13.0134 13.1303 13.1303 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 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 = 0.4000 0.3547 0.1234 ( 5548 PWs) bands (ev): -6.9926 -6.9926 -6.9807 -6.9807 -6.9591 -6.9591 -6.9428 -6.9428 -6.8393 -6.8393 -6.8219 -6.8219 -6.7920 -6.7920 -6.7729 -6.7729 -6.2262 -6.2262 -6.2089 -6.2089 -6.1114 -6.1114 -6.1033 -6.1033 -6.0020 -6.0020 -5.9904 -5.9904 -5.9580 -5.9580 -5.9402 -5.9402 -5.8599 -5.8599 -5.8373 -5.8373 -5.7805 -5.7805 -5.7727 -5.7727 -4.0502 -4.0502 -3.9738 -3.9738 -3.6415 -3.6415 -3.5543 -3.5543 2.0843 2.0843 2.1467 2.1467 2.4402 2.4402 2.6574 2.6574 3.6956 3.6956 3.8935 3.8935 4.2725 4.2725 4.5996 4.5996 4.9676 4.9676 5.3164 5.3164 5.5066 5.5066 5.8195 5.8195 6.5188 6.5188 6.6774 6.6774 9.1958 9.1958 9.3984 9.3984 11.5810 11.5810 11.8120 11.8120 12.0374 12.0374 12.1993 12.1993 13.5439 13.5439 13.7675 13.7675 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 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 8.2616 ev ! total energy = -644.68919047 Ry Harris-Foulkes estimate = -644.68919047 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -182.84594134 Ry hartree contribution = 146.15699213 Ry xc contribution = -205.24695914 Ry ewald contribution = -402.75328213 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InS.save init_run : 1.51s CPU 1.61s WALL ( 1 calls) electrons : 47.37s CPU 47.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.29s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.11s CPU 40.62s WALL ( 10 calls) sum_band : 6.15s CPU 6.22s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 1.12s CPU 1.15s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 378 calls) cegterg : 37.76s CPU 38.18s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.64s WALL ( 180 calls) addusdens : 0.52s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 20.64s CPU 20.90s WALL ( 730 calls) s_psi : 3.87s CPU 3.87s WALL ( 730 calls) g_psi : 0.02s CPU 0.05s WALL ( 532 calls) cdiaghg : 9.86s CPU 9.90s WALL ( 694 calls) cegterg:over : 1.59s CPU 1.68s WALL ( 532 calls) cegterg:upda : 1.22s CPU 1.23s WALL ( 532 calls) cegterg:last : 0.49s CPU 0.48s WALL ( 180 calls) cdiaghg:chol : 0.57s CPU 0.60s WALL ( 694 calls) cdiaghg:inve : 0.48s CPU 0.44s WALL ( 694 calls) cdiaghg:para : 0.82s CPU 0.76s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 14.84s CPU 15.10s WALL ( 730 calls) h_psi:vnl : 5.70s CPU 5.72s WALL ( 730 calls) add_vuspsi : 3.15s CPU 3.13s WALL ( 730 calls) General routines calbec : 3.52s CPU 3.55s WALL ( 910 calls) fft : 0.07s CPU 0.08s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 16.41s CPU 16.75s WALL ( 211908 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 6.58s CPU 6.68s WALL ( 212292 calls) PWSCF : 52.28s CPU 53.99s WALL This run was terminated on: 19:50:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=