Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 37 10 2711 2030 288 Max 46 38 12 2718 2054 292 Sum 3255 2703 729 195315 146979 20859 bravais-lattice index = 14 lattice parameter (alat) = 8.7003 a.u. unit-cell volume = 1984.7389 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.700298 celldm(2)= 1.673110 celldm(3)= 1.801260 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 1.673110 0.000000 ) a(3) = ( 0.000000 0.000000 1.801260 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597689 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555167 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 K 9.00 39.09830 K( 1.00) S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8365552 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9006299 ) 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 ) ( -0.8365552 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9006299 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8365552 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9006299 ) 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 ) ( 0.8365552 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9006299 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1850557), wk = 0.0444444 k( 3) = ( 0.0000000 0.1992297 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1992297 0.1850557), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1850557), wk = 0.0888889 k( 7) = ( 0.2000000 0.1992297 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1992297 0.1850557), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1850557), wk = 0.0888889 k( 11) = ( 0.4000000 0.1992297 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1992297 0.1850557), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 195315 G-vectors FFT dimensions: ( 50, 90, 90) Smooth grid: 146979 G-vectors FFT dimensions: ( 45, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 524, 116) NL pseudopotentials 1.31 Mb ( 262, 328) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2713) G-vector shells 0.01 Mb ( 1379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 524, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.10 Mb ( 9000, 8) Initial potential from superposition of free atoms starting charge 95.89937, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.60E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.5 secs total energy = -708.72388239 Ry Harris-Foulkes estimate = -709.34623640 Ry estimated scf accuracy < 0.88316059 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 5.5 total cpu time spent up to now is 41.7 secs total energy = -708.96276155 Ry Harris-Foulkes estimate = -709.25076357 Ry estimated scf accuracy < 0.57646505 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.5 secs total energy = -709.08124331 Ry Harris-Foulkes estimate = -709.08067764 Ry estimated scf accuracy < 0.00464750 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 9.5 total cpu time spent up to now is 67.5 secs total energy = -709.08288025 Ry Harris-Foulkes estimate = -709.08301821 Ry estimated scf accuracy < 0.00028148 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 2.1 total cpu time spent up to now is 77.0 secs total energy = -709.08292018 Ry Harris-Foulkes estimate = -709.08292852 Ry estimated scf accuracy < 0.00002096 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.8 total cpu time spent up to now is 87.1 secs total energy = -709.08292556 Ry Harris-Foulkes estimate = -709.08292582 Ry estimated scf accuracy < 0.00000206 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.3 secs total energy = -709.08292615 Ry Harris-Foulkes estimate = -709.08292616 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.9 total cpu time spent up to now is 107.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18355 PWs) bands (ev): -46.9985 -46.9985 -46.9985 -46.9985 -46.9966 -46.9966 -46.9966 -46.9966 -25.6442 -25.6442 -25.6325 -25.6325 -25.6255 -25.6255 -25.6139 -25.6139 -19.0627 -19.0627 -19.0619 -19.0619 -19.0526 -19.0526 -19.0510 -19.0510 -18.8890 -18.8890 -18.8888 -18.8888 -18.8802 -18.8802 -18.8801 -18.8801 -18.8788 -18.8788 -18.8787 -18.8787 -18.8665 -18.8665 -18.8664 -18.8664 -9.4274 -9.4274 -9.4135 -9.4135 -9.4028 -9.4028 -9.2934 -9.2934 -9.1768 -9.1768 -9.1524 -9.1524 -9.1416 -9.1416 -9.0867 -9.0867 -9.0389 -9.0389 -9.0224 -9.0224 -9.0008 -9.0008 -8.9975 -8.9975 -6.5907 -6.5907 -6.3156 -6.3156 -6.2566 -6.2566 -6.2097 -6.2097 1.9296 1.9296 2.1109 2.1109 2.5176 2.5176 2.7949 2.7949 2.8780 2.8780 3.1827 3.1827 3.2021 3.2021 3.2144 3.2144 3.3296 3.3296 3.4432 3.4432 3.5176 3.5176 3.5755 3.5755 6.2422 6.2422 7.7554 7.7554 7.9708 7.9708 8.6813 8.6813 8.8053 8.8053 8.8445 8.8445 9.5009 9.5010 9.7345 9.7345 9.7842 9.7843 9.8546 9.8546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1851 ( 18359 PWs) bands (ev): -46.9985 -46.9985 -46.9985 -46.9985 -46.9966 -46.9966 -46.9966 -46.9966 -25.6423 -25.6423 -25.6372 -25.6372 -25.6209 -25.6209 -25.6158 -25.6158 -19.0625 -19.0625 -19.0621 -19.0621 -19.0522 -19.0522 -19.0514 -19.0514 -18.8890 -18.8890 -18.8888 -18.8888 -18.8802 -18.8802 -18.8797 -18.8797 -18.8791 -18.8791 -18.8786 -18.8786 -18.8665 -18.8665 -18.8664 -18.8664 -9.4225 -9.4225 -9.4139 -9.4139 -9.3773 -9.3773 -9.3231 -9.3231 -9.1689 -9.1689 -9.1560 -9.1560 -9.1313 -9.1313 -9.1010 -9.1010 -9.0366 -9.0366 -9.0259 -9.0259 -9.0029 -9.0029 -9.0004 -9.0004 -6.5216 -6.5216 -6.3863 -6.3863 -6.2411 -6.2411 -6.2196 -6.2196 2.0585 2.0585 2.3794 2.3794 2.4298 2.4298 2.6682 2.6682 2.9386 2.9386 3.0284 3.0284 3.1734 3.1734 3.1794 3.1794 3.2908 3.2908 3.3327 3.3327 3.4329 3.4329 3.4926 3.4926 6.9425 6.9425 7.9093 7.9093 8.2110 8.2110 8.2344 8.2344 8.7627 8.7627 9.0202 9.0202 9.2771 9.2771 9.5669 9.5670 9.7027 9.7028 10.0433 10.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1992-0.0000 ( 18436 PWs) bands (ev): -46.9985 -46.9985 -46.9985 -46.9985 -46.9966 -46.9966 -46.9966 -46.9966 -25.6413 -25.6413 -25.6354 -25.6354 -25.6226 -25.6226 -25.6168 -25.6168 -19.0626 -19.0626 -19.0622 -19.0622 -19.0522 -19.0522 -19.0514 -19.0514 -18.8891 -18.8891 -18.8889 -18.8889 -18.8803 -18.8803 -18.8801 -18.8801 -18.8788 -18.8788 -18.8786 -18.8786 -18.8666 -18.8666 -18.8665 -18.8665 -9.4261 -9.4261 -9.4072 -9.4072 -9.3697 -9.3697 -9.3167 -9.3167 -9.1606 -9.1606 -9.1494 -9.1494 -9.1235 -9.1235 -9.0890 -9.0890 -9.0588 -9.0588 -9.0372 -9.0372 -9.0195 -9.0195 -9.0074 -9.0074 -6.4931 -6.4931 -6.3094 -6.3094 -6.2993 -6.2993 -6.2644 -6.2644 2.0331 2.0331 2.0461 2.0461 2.4074 2.4074 2.9342 2.9342 3.1173 3.1173 3.1372 3.1372 3.1661 3.1661 3.1906 3.1906 3.3192 3.3192 3.3495 3.3495 3.3765 3.3765 3.4625 3.4625 6.9875 6.9875 7.8703 7.8703 8.0881 8.0881 8.3127 8.3127 8.6852 8.6852 8.8609 8.8609 9.1042 9.1043 9.3107 9.3108 9.6121 9.6123 9.7611 9.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1992 0.1851 ( 18400 PWs) bands (ev): -46.9985 -46.9985 -46.9985 -46.9985 -46.9966 -46.9966 -46.9966 -46.9966 -25.6401 -25.6401 -25.6373 -25.6373 -25.6208 -25.6208 -25.6180 -25.6180 -19.0624 -19.0624 -19.0622 -19.0622 -19.0520 -19.0520 -19.0516 -19.0516 -18.8890 -18.8890 -18.8889 -18.8889 -18.8800 -18.8800 -18.8796 -18.8796 -18.8793 -18.8793 -18.8788 -18.8788 -18.8666 -18.8666 -18.8665 -18.8665 -9.4134 -9.4134 -9.4037 -9.4037 -9.3639 -9.3639 -9.3357 -9.3357 -9.1565 -9.1565 -9.1496 -9.1496 -9.1185 -9.1185 -9.0977 -9.0977 -9.0586 -9.0586 -9.0467 -9.0467 -9.0149 -9.0149 -9.0096 -9.0096 -6.4446 -6.4446 -6.3509 -6.3509 -6.2930 -6.2930 -6.2737 -6.2737 2.1359 2.1359 2.1988 2.1988 2.3801 2.3801 2.7070 2.7070 2.9832 2.9832 3.1361 3.1361 3.1701 3.1701 3.1891 3.1891 3.3043 3.3043 3.3535 3.3535 3.3962 3.3962 3.4479 3.4479 7.4377 7.4377 8.0311 8.0311 8.2782 8.2782 8.3539 8.3539 8.6051 8.6051 8.7395 8.7395 8.9999 8.9999 9.1289 9.1289 9.3625 9.3626 9.7241 9.7241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 18369 PWs) bands (ev): -46.9983 -46.9983 -46.9983 -46.9983 -46.9968 -46.9968 -46.9968 -46.9968 -25.6417 -25.6417 -25.6300 -25.6300 -25.6266 -25.6266 -25.6150 -25.6150 -19.0620 -19.0620 -19.0615 -19.0615 -19.0540 -19.0540 -19.0525 -19.0525 -18.8896 -18.8896 -18.8888 -18.8888 -18.8831 -18.8831 -18.8828 -18.8828 -18.8761 -18.8761 -18.8757 -18.8757 -18.8676 -18.8676 -18.8672 -18.8672 -9.4164 -9.4164 -9.4041 -9.4041 -9.4011 -9.4011 -9.3187 -9.3187 -9.2007 -9.2007 -9.1623 -9.1623 -9.1127 -9.1127 -9.1025 -9.1025 -9.0506 -9.0506 -9.0452 -9.0452 -9.0095 -9.0095 -8.9958 -8.9958 -6.4949 -6.4949 -6.2778 -6.2778 -6.2717 -6.2717 -6.2357 -6.2357 2.0284 2.0284 2.2507 2.2507 2.6009 2.6009 2.8072 2.8072 2.8278 2.8278 2.8361 2.8361 3.0128 3.0128 3.0647 3.0647 3.1190 3.1190 3.2510 3.2510 3.3754 3.3754 3.5061 3.5061 6.9684 6.9684 8.1276 8.1276 8.3864 8.3864 8.8112 8.8112 8.8968 8.8968 9.0242 9.0242 9.3504 9.3504 9.6074 9.6074 9.6801 9.6802 9.8297 9.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1851 ( 18364 PWs) bands (ev): -46.9983 -46.9983 -46.9983 -46.9983 -46.9968 -46.9968 -46.9968 -46.9968 -25.6399 -25.6399 -25.6351 -25.6351 -25.6214 -25.6214 -25.6167 -25.6167 -19.0620 -19.0620 -19.0616 -19.0616 -19.0536 -19.0536 -19.0528 -19.0528 -18.8895 -18.8895 -18.8888 -18.8888 -18.8833 -18.8833 -18.8825 -18.8825 -18.8762 -18.8762 -18.8755 -18.8755 -18.8676 -18.8676 -18.8672 -18.8672 -9.4153 -9.4153 -9.4059 -9.4059 -9.3822 -9.3822 -9.3417 -9.3417 -9.1883 -9.1883 -9.1660 -9.1660 -9.1139 -9.1139 -9.1096 -9.1096 -9.0546 -9.0546 -9.0386 -9.0386 -9.0071 -9.0071 -8.9990 -8.9990 -6.4436 -6.4436 -6.3411 -6.3411 -6.2528 -6.2528 -6.2408 -6.2408 2.1674 2.1674 2.3738 2.3738 2.5008 2.5008 2.6975 2.6975 2.7134 2.7134 2.9086 2.9086 2.9124 2.9124 3.0348 3.0348 3.1888 3.1888 3.2865 3.2865 3.3565 3.3565 3.4429 3.4429 7.4359 7.4359 8.2419 8.2419 8.3895 8.3895 8.5570 8.5570 8.7740 8.7740 8.9497 8.9497 9.0455 9.0455 9.4232 9.4232 9.7374 9.7374 9.9349 9.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1992-0.0000 ( 18385 PWs) bands (ev): -46.9983 -46.9983 -46.9983 -46.9983 -46.9968 -46.9968 -46.9968 -46.9968 -25.6387 -25.6387 -25.6329 -25.6329 -25.6237 -25.6237 -25.6179 -25.6179 -19.0620 -19.0620 -19.0616 -19.0616 -19.0537 -19.0537 -19.0528 -19.0528 -18.8897 -18.8897 -18.8888 -18.8888 -18.8831 -18.8831 -18.8826 -18.8826 -18.8763 -18.8763 -18.8755 -18.8755 -18.8676 -18.8676 -18.8672 -18.8672 -9.4189 -9.4189 -9.3995 -9.3995 -9.3713 -9.3713 -9.3334 -9.3334 -9.1855 -9.1855 -9.1504 -9.1504 -9.1096 -9.1096 -9.1023 -9.1023 -9.0630 -9.0630 -9.0485 -9.0485 -9.0314 -9.0314 -9.0127 -9.0127 -6.4283 -6.4283 -6.3036 -6.3036 -6.2757 -6.2757 -6.2683 -6.2683 2.1362 2.1362 2.1977 2.1977 2.4514 2.4514 2.6968 2.6968 2.8150 2.8150 2.9500 2.9500 3.0917 3.0917 3.1508 3.1508 3.2154 3.2154 3.2314 3.2314 3.3158 3.3158 3.3986 3.3986 7.4585 7.4585 8.1461 8.1461 8.5143 8.5143 8.5564 8.5564 8.8652 8.8652 8.8809 8.8809 9.3026 9.3026 9.3943 9.3943 9.6160 9.6160 9.7935 9.7935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1992 0.1851 ( 18386 PWs) bands (ev): -46.9983 -46.9983 -46.9983 -46.9983 -46.9968 -46.9968 -46.9968 -46.9968 -25.6376 -25.6376 -25.6349 -25.6349 -25.6217 -25.6217 -25.6190 -25.6190 -19.0619 -19.0619 -19.0616 -19.0616 -19.0535 -19.0535 -19.0530 -19.0530 -18.8895 -18.8895 -18.8890 -18.8890 -18.8831 -18.8831 -18.8826 -18.8826 -18.8762 -18.8762 -18.8756 -18.8756 -18.8676 -18.8676 -18.8673 -18.8673 -9.4108 -9.4108 -9.3997 -9.3997 -9.3679 -9.3679 -9.3480 -9.3480 -9.1754 -9.1754 -9.1572 -9.1572 -9.1063 -9.1063 -9.1032 -9.1032 -9.0662 -9.0662 -9.0532 -9.0532 -9.0246 -9.0246 -9.0157 -9.0157 -6.3919 -6.3919 -6.3220 -6.3220 -6.2869 -6.2869 -6.2728 -6.2728 2.2000 2.2000 2.2844 2.2844 2.3701 2.3701 2.5220 2.5220 2.9463 2.9463 2.9992 2.9992 3.0279 3.0279 3.1254 3.1254 3.1929 3.1929 3.2735 3.2735 3.2943 3.2943 3.3838 3.3838 7.7814 7.7814 8.3110 8.3110 8.4439 8.4439 8.5434 8.5434 8.6777 8.6777 8.7941 8.7941 9.0862 9.0862 9.2143 9.2143 9.4622 9.4622 9.6635 9.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 18342 PWs) bands (ev): -46.9978 -46.9978 -46.9978 -46.9978 -46.9973 -46.9973 -46.9972 -46.9972 -25.6358 -25.6358 -25.6300 -25.6300 -25.6242 -25.6242 -25.6185 -25.6185 -19.0602 -19.0602 -19.0597 -19.0597 -19.0571 -19.0571 -19.0560 -19.0560 -18.8893 -18.8893 -18.8880 -18.8880 -18.8868 -18.8868 -18.8858 -18.8858 -18.8729 -18.8729 -18.8723 -18.8723 -18.8699 -18.8699 -18.8693 -18.8693 -9.4091 -9.4091 -9.4030 -9.4030 -9.3918 -9.3918 -9.3690 -9.3690 -9.2044 -9.2044 -9.1703 -9.1703 -9.1093 -9.1093 -9.0958 -9.0958 -9.0786 -9.0786 -9.0750 -9.0750 -9.0076 -9.0076 -9.0025 -9.0025 -6.3188 -6.3188 -6.2958 -6.2958 -6.2825 -6.2825 -6.2379 -6.2379 2.2060 2.2060 2.2511 2.2511 2.3108 2.3108 2.4783 2.4783 2.6667 2.6667 2.8568 2.8568 2.9890 2.9890 3.0378 3.0378 3.0740 3.0740 3.1274 3.1274 3.2113 3.2113 3.3214 3.3214 8.1026 8.1026 8.1769 8.1769 8.2469 8.2469 8.8625 8.8625 9.0348 9.0348 9.1862 9.1862 9.3549 9.3549 9.4320 9.4320 9.5735 9.5735 9.5821 9.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1851 ( 18384 PWs) bands (ev): -46.9978 -46.9978 -46.9978 -46.9978 -46.9973 -46.9973 -46.9973 -46.9973 -25.6348 -25.6348 -25.6321 -25.6321 -25.6221 -25.6221 -25.6195 -25.6195 -19.0602 -19.0602 -19.0598 -19.0598 -19.0569 -19.0569 -19.0563 -19.0563 -18.8892 -18.8892 -18.8882 -18.8882 -18.8868 -18.8868 -18.8858 -18.8858 -18.8731 -18.8731 -18.8721 -18.8721 -18.8701 -18.8701 -18.8692 -18.8692 -9.4129 -9.4129 -9.4039 -9.4039 -9.3925 -9.3925 -9.3787 -9.3787 -9.1855 -9.1855 -9.1629 -9.1629 -9.1296 -9.1296 -9.1147 -9.1147 -9.0696 -9.0696 -9.0562 -9.0562 -9.0069 -9.0069 -9.0015 -9.0015 -6.3265 -6.3265 -6.3129 -6.3129 -6.2583 -6.2583 -6.2378 -6.2378 2.0156 2.0156 2.0808 2.0808 2.5131 2.5131 2.6091 2.6091 2.6854 2.6854 2.8746 2.8746 2.9762 2.9762 2.9981 2.9981 3.1508 3.1508 3.2199 3.2199 3.2225 3.2225 3.2770 3.2770 7.9437 7.9437 8.0639 8.0639 8.2557 8.2557 8.5126 8.5126 8.6959 8.6959 8.8863 8.8863 9.4998 9.4998 9.6067 9.6067 9.7692 9.7692 9.9218 9.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1992-0.0000 ( 18382 PWs) bands (ev): -46.9979 -46.9979 -46.9978 -46.9978 -46.9973 -46.9973 -46.9973 -46.9973 -25.6329 -25.6329 -25.6271 -25.6271 -25.6271 -25.6271 -25.6214 -25.6214 -19.0603 -19.0603 -19.0596 -19.0596 -19.0571 -19.0571 -19.0562 -19.0562 -18.8893 -18.8893 -18.8882 -18.8882 -18.8867 -18.8867 -18.8859 -18.8859 -18.8728 -18.8728 -18.8724 -18.8724 -18.8698 -18.8698 -18.8695 -18.8695 -9.4081 -9.4081 -9.3921 -9.3921 -9.3839 -9.3839 -9.3711 -9.3711 -9.1848 -9.1848 -9.1510 -9.1510 -9.1306 -9.1306 -9.1052 -9.1052 -9.0739 -9.0739 -9.0632 -9.0632 -9.0317 -9.0317 -9.0244 -9.0244 -6.3089 -6.3089 -6.2923 -6.2923 -6.2800 -6.2800 -6.2523 -6.2523 2.2583 2.2583 2.3001 2.3001 2.3435 2.3435 2.3666 2.3666 2.6072 2.6072 2.8768 2.8768 2.9909 2.9909 3.0593 3.0593 3.0939 3.0939 3.1619 3.1619 3.1875 3.1875 3.2863 3.2863 8.2844 8.2844 8.3629 8.3629 8.3953 8.3953 8.8018 8.8018 9.0582 9.0582 9.0699 9.0699 9.1056 9.1056 9.2093 9.2093 9.5506 9.5506 9.9398 9.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1992 0.1851 ( 18370 PWs) bands (ev): -46.9978 -46.9978 -46.9978 -46.9978 -46.9973 -46.9973 -46.9973 -46.9973 -25.6321 -25.6321 -25.6300 -25.6300 -25.6242 -25.6242 -25.6221 -25.6221 -19.0601 -19.0601 -19.0597 -19.0597 -19.0568 -19.0568 -19.0564 -19.0564 -18.8891 -18.8891 -18.8884 -18.8884 -18.8866 -18.8866 -18.8860 -18.8860 -18.8729 -18.8729 -18.8723 -18.8723 -18.8698 -18.8698 -18.8694 -18.8694 -9.4083 -9.4083 -9.3988 -9.3988 -9.3841 -9.3841 -9.3762 -9.3762 -9.1740 -9.1740 -9.1575 -9.1575 -9.1240 -9.1240 -9.1109 -9.1109 -9.0711 -9.0711 -9.0599 -9.0599 -9.0296 -9.0296 -9.0247 -9.0247 -6.3089 -6.3089 -6.2951 -6.2951 -6.2733 -6.2733 -6.2560 -6.2560 2.1001 2.1001 2.1307 2.1307 2.3301 2.3301 2.3591 2.3591 2.8347 2.8347 3.0126 3.0126 3.0301 3.0301 3.0773 3.0773 3.1168 3.1168 3.1792 3.1792 3.2312 3.2312 3.2700 3.2700 8.0471 8.0471 8.2067 8.2067 8.4023 8.4023 8.4156 8.4156 8.7477 8.7477 8.8310 8.8310 8.9056 8.9056 8.9804 8.9804 9.9689 9.9690 10.2824 10.2824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9344 ev ! total energy = -709.08292620 Ry Harris-Foulkes estimate = -709.08292620 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -411.38675631 Ry hartree contribution = 234.18737942 Ry xc contribution = -125.23520702 Ry ewald contribution = -406.64834229 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KNaS.save init_run : 4.40s CPU 4.54s WALL ( 1 calls) electrons : 98.19s CPU 99.25s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 3.73s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 85.05s CPU 85.77s WALL ( 9 calls) sum_band : 11.80s CPU 11.88s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 1.20s CPU 1.25s WALL ( 9 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 228 calls) cegterg : 82.57s CPU 83.20s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 108 calls) addusdens : 0.74s CPU 0.74s WALL ( 9 calls) Called by *egterg: h_psi : 54.16s CPU 54.71s WALL ( 552 calls) s_psi : 3.37s CPU 3.47s WALL ( 552 calls) g_psi : 0.05s CPU 0.07s WALL ( 432 calls) cdiaghg : 19.60s CPU 19.66s WALL ( 528 calls) cegterg:over : 3.34s CPU 3.34s WALL ( 432 calls) cegterg:upda : 2.34s CPU 2.35s WALL ( 432 calls) cegterg:last : 0.98s CPU 0.96s WALL ( 108 calls) cdiaghg:chol : 0.76s CPU 0.75s WALL ( 528 calls) cdiaghg:inve : 0.58s CPU 0.59s WALL ( 528 calls) cdiaghg:para : 1.44s CPU 1.36s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 47.47s CPU 48.00s WALL ( 552 calls) h_psi:vnl : 6.59s CPU 6.59s WALL ( 552 calls) add_vuspsi : 3.35s CPU 3.30s WALL ( 552 calls) General routines calbec : 4.40s CPU 4.44s WALL ( 660 calls) fft : 0.24s CPU 0.26s WALL ( 273 calls) ffts : 0.05s CPU 0.05s WALL ( 72 calls) fftw : 54.06s CPU 54.68s WALL ( 160940 calls) interpolate : 0.12s CPU 0.12s WALL ( 72 calls) Parallel routines fft_scatter : 35.53s CPU 35.82s WALL ( 161285 calls) PWSCF : 1m50.16s CPU 1m54.79s WALL This run was terminated on: 6:54:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=