Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:34 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 57 25 6 3777 1095 155 Max 58 26 8 3787 1128 165 Sum 4111 1819 501 272373 80273 11639 bravais-lattice index = 14 lattice parameter (alat) = 8.6436 a.u. unit-cell volume = 1790.2794 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 8.643607 celldm(2)= 1.599038 celldm(3)= 1.733712 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 1.599038 0.000000 ) a(3) = ( 0.000000 0.000000 1.733712 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.625376 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576797 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.7995190 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8668561 ) 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 ) ( -0.7995190 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8668561 ) 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 ) ( -0.7995190 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8668561 ) 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 ) ( 0.7995190 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8668561 ) 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 0.1922657), wk = 0.0444444 k( 3) = ( 0.0000000 0.2084587 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2084587 0.1922657), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1922657), wk = 0.0888889 k( 7) = ( 0.2000000 0.2084587 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2084587 0.1922657), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1922657), wk = 0.0888889 k( 11) = ( 0.4000000 0.2084587 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2084587 0.1922657), 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: 272373 G-vectors FFT dimensions: ( 60, 96, 100) Smooth grid: 80273 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 306, 164) NL pseudopotentials 0.95 Mb ( 153, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3787) G-vector shells 0.01 Mb ( 1922) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 306, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 135.97551, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 53.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 8.0 total cpu time spent up to now is 48.3 secs total energy = -1213.08598930 Ry Harris-Foulkes estimate = -1213.56066951 Ry estimated scf accuracy < 0.66811983 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 5.3 total cpu time spent up to now is 62.6 secs total energy = -1213.09705997 Ry Harris-Foulkes estimate = -1213.89444342 Ry estimated scf accuracy < 1.95824588 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 3.6 total cpu time spent up to now is 72.3 secs total energy = -1213.40879709 Ry Harris-Foulkes estimate = -1213.41435026 Ry estimated scf accuracy < 0.01178257 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.66E-06, avg # of iterations = 9.8 total cpu time spent up to now is 90.1 secs total energy = -1213.42663152 Ry Harris-Foulkes estimate = -1213.42866371 Ry estimated scf accuracy < 0.00494301 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 10.0 total cpu time spent up to now is 102.7 secs total energy = -1213.42683650 Ry Harris-Foulkes estimate = -1213.42711380 Ry estimated scf accuracy < 0.00062088 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 6.2 total cpu time spent up to now is 117.7 secs total energy = -1213.42712471 Ry Harris-Foulkes estimate = -1213.42716850 Ry estimated scf accuracy < 0.00011535 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.2 total cpu time spent up to now is 125.7 secs total energy = -1213.42713596 Ry Harris-Foulkes estimate = -1213.42714287 Ry estimated scf accuracy < 0.00001257 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-09, avg # of iterations = 5.0 total cpu time spent up to now is 138.3 secs total energy = -1213.42714224 Ry Harris-Foulkes estimate = -1213.42714471 Ry estimated scf accuracy < 0.00000641 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.2 total cpu time spent up to now is 146.3 secs total energy = -1213.42714263 Ry Harris-Foulkes estimate = -1213.42714292 Ry estimated scf accuracy < 0.00000055 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 5.0 total cpu time spent up to now is 160.3 secs total energy = -1213.42714311 Ry Harris-Foulkes estimate = -1213.42714325 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.2 total cpu time spent up to now is 167.2 secs total energy = -1213.42714312 Ry Harris-Foulkes estimate = -1213.42714314 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 5.0 total cpu time spent up to now is 179.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10065 PWs) bands (ev): -28.9403 -28.9403 -28.9323 -28.9323 -28.9317 -28.9317 -28.9242 -28.9242 -10.2701 -10.2701 -10.2498 -10.2498 -10.2443 -10.2443 -10.2092 -10.2092 -9.9603 -9.9603 -9.9479 -9.9479 -9.9369 -9.9369 -9.9319 -9.9319 -9.9274 -9.9274 -9.8759 -9.8759 -9.8573 -9.8573 -9.8416 -9.8416 -9.8137 -9.8137 -9.8063 -9.8063 -9.7962 -9.7962 -9.7760 -9.7760 -9.7700 -9.7700 -9.7588 -9.7588 -9.7288 -9.7288 -9.7085 -9.7085 -8.8178 -8.8178 -8.8173 -8.8173 -8.8121 -8.8121 -8.8113 -8.8113 -8.7949 -8.7949 -8.7871 -8.7871 -8.7767 -8.7767 -8.7748 -8.7748 -8.7721 -8.7721 -8.7720 -8.7720 -8.7603 -8.7603 -8.7591 -8.7591 2.0791 2.0791 3.3038 3.3038 3.9713 3.9713 4.3008 4.3008 6.7417 6.7417 7.2184 7.2184 7.2870 7.2870 7.3460 7.3460 7.6695 7.6695 7.6938 7.6938 7.7700 7.7700 7.8886 7.8886 8.1172 8.1172 8.2407 8.2407 8.2855 8.2855 8.3386 8.3386 8.3904 8.3904 8.7665 8.7665 8.8196 8.8196 9.0925 9.0925 9.1065 9.1065 9.2329 9.2329 9.2849 9.2849 9.4594 9.4594 9.6443 9.6443 9.7214 9.7214 9.8210 9.8210 10.8847 10.8847 11.1596 11.1596 11.2779 11.2779 11.8438 11.8438 12.2275 12.2275 12.7782 12.7782 13.4211 13.4211 13.6967 13.6967 13.9597 13.9597 14.1812 14.1812 14.6459 14.6459 14.8876 14.8876 14.9720 14.9720 15.0197 15.0197 15.0928 15.0928 15.1205 15.1205 15.2189 15.2189 15.3993 15.3995 15.5965 15.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3685 0.3685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 10057 PWs) bands (ev): -28.9391 -28.9391 -28.9361 -28.9361 -28.9281 -28.9281 -28.9252 -28.9252 -10.2681 -10.2681 -10.2612 -10.2612 -10.2296 -10.2296 -10.2151 -10.2151 -9.9639 -9.9639 -9.9560 -9.9560 -9.9503 -9.9503 -9.9394 -9.9394 -9.8949 -9.8949 -9.8590 -9.8590 -9.8544 -9.8544 -9.8450 -9.8450 -9.8200 -9.8200 -9.8102 -9.8102 -9.8007 -9.8007 -9.7798 -9.7798 -9.7585 -9.7585 -9.7512 -9.7512 -9.7304 -9.7304 -9.7230 -9.7230 -8.8196 -8.8196 -8.8164 -8.8164 -8.8130 -8.8130 -8.8103 -8.8103 -8.7935 -8.7935 -8.7897 -8.7897 -8.7750 -8.7750 -8.7748 -8.7748 -8.7719 -8.7719 -8.7681 -8.7681 -8.7627 -8.7627 -8.7611 -8.7611 2.3123 2.3123 2.8911 2.8911 4.0849 4.0849 4.2833 4.2833 6.9480 6.9480 7.2070 7.2070 7.2924 7.2924 7.3710 7.3710 7.5801 7.5801 7.6054 7.6054 7.7371 7.7371 7.8277 7.8277 8.0956 8.0956 8.1757 8.1757 8.3351 8.3351 8.3980 8.3980 8.4224 8.4224 8.5967 8.5967 8.9085 8.9085 8.9796 8.9796 9.1282 9.1282 9.1830 9.1830 9.4205 9.4205 9.4471 9.4471 9.5097 9.5097 10.0080 10.0080 10.3661 10.3661 10.7598 10.7598 11.3889 11.3889 11.5633 11.5633 12.0013 12.0013 12.2322 12.2322 12.4695 12.4695 12.6645 12.6645 13.4067 13.4067 13.6906 13.6906 13.8160 13.8160 13.9343 13.9343 14.6688 14.6688 14.7980 14.7980 14.8419 14.8419 14.9901 14.9901 15.0681 15.0681 15.2975 15.2975 15.6258 15.6258 15.6936 15.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085-0.0000 ( 10066 PWs) bands (ev): -28.9383 -28.9383 -28.9343 -28.9343 -28.9298 -28.9298 -28.9261 -28.9261 -10.2642 -10.2642 -10.2544 -10.2544 -10.2346 -10.2346 -10.2173 -10.2173 -9.9516 -9.9516 -9.9434 -9.9434 -9.9388 -9.9388 -9.9183 -9.9183 -9.9101 -9.9101 -9.9012 -9.9012 -9.8620 -9.8620 -9.8528 -9.8528 -9.8247 -9.8247 -9.8096 -9.8096 -9.7884 -9.7884 -9.7738 -9.7738 -9.7600 -9.7600 -9.7580 -9.7580 -9.7310 -9.7310 -9.7178 -9.7178 -8.8172 -8.8172 -8.8160 -8.8160 -8.8140 -8.8140 -8.8120 -8.8120 -8.7946 -8.7946 -8.7904 -8.7904 -8.7761 -8.7761 -8.7750 -8.7750 -8.7694 -8.7694 -8.7676 -8.7676 -8.7624 -8.7624 -8.7607 -8.7607 2.3356 2.3356 2.9329 2.9329 4.1141 4.1141 4.2832 4.2832 6.6239 6.6239 6.9224 6.9224 7.3025 7.3025 7.3607 7.3607 7.5389 7.5389 7.6192 7.6192 7.8030 7.8030 7.8482 7.8482 7.9708 7.9708 8.0854 8.0854 8.2454 8.2454 8.2657 8.2657 8.6392 8.6392 8.8177 8.8177 8.9645 8.9645 9.0664 9.0664 9.1344 9.1344 9.1788 9.1788 9.4273 9.4273 9.5360 9.5360 9.5600 9.5600 9.6656 9.6656 10.5406 10.5406 11.0414 11.0414 11.3290 11.3290 11.5718 11.5718 12.2008 12.2008 12.8788 12.8788 13.1541 13.1541 13.4153 13.4153 13.4747 13.4747 13.6976 13.6976 13.8534 13.8534 13.9260 13.9260 14.2330 14.2330 14.5267 14.5267 14.7079 14.7079 14.8527 14.8527 14.9941 14.9941 15.1447 15.1447 15.7464 15.7465 15.8031 15.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085 0.1923 ( 10075 PWs) bands (ev): -28.9375 -28.9375 -28.9357 -28.9357 -28.9285 -28.9285 -28.9268 -28.9268 -10.2629 -10.2629 -10.2585 -10.2585 -10.2289 -10.2289 -10.2208 -10.2208 -9.9645 -9.9645 -9.9590 -9.9590 -9.9292 -9.9292 -9.9183 -9.9183 -9.8953 -9.8953 -9.8816 -9.8816 -9.8664 -9.8664 -9.8542 -9.8542 -9.8249 -9.8249 -9.8140 -9.8140 -9.7807 -9.7807 -9.7765 -9.7765 -9.7648 -9.7648 -9.7490 -9.7490 -9.7362 -9.7362 -9.7261 -9.7261 -8.8175 -8.8175 -8.8161 -8.8161 -8.8136 -8.8136 -8.8122 -8.8122 -8.7940 -8.7940 -8.7918 -8.7918 -8.7755 -8.7755 -8.7749 -8.7749 -8.7689 -8.7689 -8.7671 -8.7671 -8.7634 -8.7634 -8.7610 -8.7610 2.5181 2.5181 2.8506 2.8506 3.9675 3.9675 4.1377 4.1377 6.8178 6.8178 6.9673 6.9673 7.2831 7.2831 7.3047 7.3047 7.5439 7.5439 7.6507 7.6507 7.7049 7.7049 7.7762 7.7762 8.0311 8.0311 8.0829 8.0829 8.2751 8.2751 8.2913 8.2913 8.7080 8.7080 8.8261 8.8261 8.9462 8.9462 9.0058 9.0058 9.1594 9.1594 9.2414 9.2414 9.3920 9.3920 9.4849 9.4849 9.8410 9.8410 10.2452 10.2452 10.5023 10.5023 10.9799 10.9799 11.4413 11.4413 11.6250 11.6250 11.7525 11.7525 11.9093 11.9093 12.8640 12.8640 13.2269 13.2269 13.4303 13.4303 13.6505 13.6505 13.7266 13.7266 14.0522 14.0522 14.4392 14.4392 14.6146 14.6146 14.7077 14.7077 14.7591 14.7591 15.3087 15.3087 15.4270 15.4270 15.5261 15.5261 15.7032 15.7032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10055 PWs) bands (ev): -28.9392 -28.9392 -28.9323 -28.9323 -28.9314 -28.9314 -28.9248 -28.9248 -10.2691 -10.2691 -10.2485 -10.2485 -10.2475 -10.2475 -10.2158 -10.2158 -9.9658 -9.9658 -9.9621 -9.9621 -9.9349 -9.9349 -9.9280 -9.9280 -9.9135 -9.9135 -9.8807 -9.8807 -9.8567 -9.8567 -9.8308 -9.8308 -9.8268 -9.8268 -9.8141 -9.8141 -9.7896 -9.7896 -9.7841 -9.7841 -9.7592 -9.7592 -9.7544 -9.7544 -9.7348 -9.7348 -9.7177 -9.7177 -8.8177 -8.8177 -8.8156 -8.8156 -8.8142 -8.8142 -8.8083 -8.8083 -8.7935 -8.7935 -8.7880 -8.7880 -8.7781 -8.7781 -8.7748 -8.7748 -8.7739 -8.7739 -8.7680 -8.7680 -8.7636 -8.7636 -8.7616 -8.7616 2.3646 2.3646 3.5039 3.5039 4.0771 4.0771 4.2758 4.2758 7.0356 7.0356 7.0897 7.0897 7.1392 7.1392 7.3772 7.3772 7.6085 7.6085 7.6888 7.6888 7.7686 7.7686 7.9448 7.9448 8.1833 8.1833 8.2354 8.2354 8.2908 8.2908 8.3097 8.3097 8.4630 8.4630 8.8172 8.8172 8.8696 8.8696 9.0112 9.0112 9.1277 9.1277 9.2919 9.2919 9.3619 9.3619 9.4316 9.4316 9.5598 9.5598 9.6763 9.6763 9.9341 9.9341 10.3373 10.3373 10.8295 10.8295 11.1176 11.1176 11.4215 11.4215 11.7244 11.7244 11.9528 11.9528 12.7033 12.7033 13.4137 13.4137 13.6450 13.6450 14.0159 14.0159 14.0805 14.0805 14.6691 14.6691 14.9172 14.9172 14.9732 14.9732 15.2917 15.2917 15.4069 15.4069 15.4606 15.4606 15.5160 15.5160 15.7954 15.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 10059 PWs) bands (ev): -28.9382 -28.9382 -28.9355 -28.9355 -28.9283 -28.9283 -28.9257 -28.9257 -10.2673 -10.2673 -10.2605 -10.2605 -10.2330 -10.2330 -10.2207 -10.2207 -9.9754 -9.9754 -9.9534 -9.9534 -9.9379 -9.9379 -9.9329 -9.9329 -9.9024 -9.9024 -9.8816 -9.8816 -9.8636 -9.8636 -9.8330 -9.8330 -9.8191 -9.8191 -9.8066 -9.8066 -9.7965 -9.7965 -9.7715 -9.7715 -9.7611 -9.7611 -9.7515 -9.7515 -9.7409 -9.7409 -9.7255 -9.7255 -8.8192 -8.8192 -8.8153 -8.8153 -8.8118 -8.8118 -8.8097 -8.8097 -8.7928 -8.7928 -8.7893 -8.7893 -8.7776 -8.7776 -8.7758 -8.7758 -8.7711 -8.7711 -8.7675 -8.7675 -8.7653 -8.7653 -8.7621 -8.7621 2.5818 2.5818 3.1182 3.1182 4.1648 4.1648 4.2989 4.2989 7.0617 7.0617 7.1361 7.1361 7.2479 7.2479 7.3403 7.3403 7.6126 7.6126 7.6427 7.6427 7.6871 7.6871 7.8820 7.8820 8.0391 8.0391 8.1907 8.1907 8.3138 8.3138 8.3891 8.3891 8.4878 8.4878 8.7744 8.7744 8.9116 8.9116 8.9874 8.9874 9.0436 9.0436 9.2209 9.2209 9.3352 9.3352 9.4845 9.4845 9.7406 9.7406 10.0520 10.0520 10.2428 10.2428 10.4652 10.4652 10.7550 10.7550 10.8149 10.8149 11.5786 11.5786 11.8039 11.8039 11.9709 11.9709 12.3840 12.3840 13.0015 13.0015 13.2786 13.2786 13.9966 13.9966 14.2905 14.2905 14.3704 14.3704 14.8540 14.8540 15.0116 15.0116 15.2245 15.2245 15.3128 15.3128 15.5321 15.5321 15.7307 15.7307 15.9649 15.9649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085-0.0000 ( 10069 PWs) bands (ev): -28.9373 -28.9373 -28.9334 -28.9334 -28.9304 -28.9304 -28.9267 -28.9267 -10.2631 -10.2631 -10.2527 -10.2527 -10.2391 -10.2391 -10.2231 -10.2231 -9.9630 -9.9630 -9.9523 -9.9523 -9.9321 -9.9321 -9.9177 -9.9177 -9.9090 -9.9090 -9.8826 -9.8826 -9.8694 -9.8694 -9.8574 -9.8574 -9.8182 -9.8182 -9.8086 -9.8086 -9.7958 -9.7958 -9.7824 -9.7824 -9.7622 -9.7622 -9.7522 -9.7522 -9.7309 -9.7309 -9.7231 -9.7231 -8.8164 -8.8164 -8.8151 -8.8151 -8.8141 -8.8141 -8.8094 -8.8094 -8.7928 -8.7928 -8.7902 -8.7902 -8.7776 -8.7776 -8.7764 -8.7764 -8.7719 -8.7719 -8.7669 -8.7669 -8.7645 -8.7645 -8.7621 -8.7621 2.6029 2.6029 3.1549 3.1549 4.2051 4.2051 4.2964 4.2964 6.7679 6.7679 6.8733 6.8733 7.1968 7.1968 7.3604 7.3604 7.5642 7.5642 7.6514 7.6514 7.7540 7.7540 7.8403 7.8403 8.0211 8.0211 8.1479 8.1479 8.2767 8.2767 8.3611 8.3611 8.5479 8.5479 8.8479 8.8479 8.9205 8.9205 9.0552 9.0552 9.1983 9.1983 9.3220 9.3220 9.3361 9.3361 9.4086 9.4086 9.5375 9.5375 9.7650 9.7650 10.4091 10.4091 10.6872 10.6872 10.8177 10.8177 11.5135 11.5135 11.6207 11.6207 12.0609 12.0609 12.3342 12.3342 12.4809 12.4809 13.0382 13.0382 13.6078 13.6078 13.8291 13.8291 13.9283 13.9283 14.4016 14.4016 14.4849 14.4849 14.9160 14.9160 15.0682 15.0682 15.4305 15.4305 15.5458 15.5458 15.6204 15.6204 15.8069 15.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085 0.1923 ( 10071 PWs) bands (ev): -28.9366 -28.9366 -28.9348 -28.9348 -28.9290 -28.9290 -28.9273 -28.9273 -10.2619 -10.2619 -10.2575 -10.2575 -10.2332 -10.2332 -10.2259 -10.2259 -9.9684 -9.9684 -9.9578 -9.9578 -9.9262 -9.9262 -9.9190 -9.9190 -9.8987 -9.8987 -9.8836 -9.8836 -9.8678 -9.8678 -9.8616 -9.8616 -9.8179 -9.8179 -9.8087 -9.8087 -9.7884 -9.7884 -9.7760 -9.7760 -9.7661 -9.7661 -9.7557 -9.7557 -9.7341 -9.7341 -9.7263 -9.7263 -8.8172 -8.8172 -8.8146 -8.8146 -8.8127 -8.8127 -8.8106 -8.8106 -8.7925 -8.7925 -8.7909 -8.7909 -8.7776 -8.7776 -8.7770 -8.7770 -8.7694 -8.7694 -8.7669 -8.7669 -8.7648 -8.7648 -8.7633 -8.7633 2.7705 2.7705 3.0755 3.0755 4.0743 4.0743 4.2056 4.2056 6.8276 6.8276 6.8874 6.8874 7.2237 7.2237 7.3105 7.3105 7.5998 7.5998 7.6442 7.6442 7.7421 7.7421 7.8075 7.8075 8.0651 8.0651 8.1396 8.1396 8.3232 8.3232 8.3658 8.3658 8.5440 8.5440 8.8072 8.8072 8.9791 8.9791 9.0755 9.0755 9.1702 9.1702 9.2560 9.2560 9.3962 9.3962 9.4998 9.4998 9.7384 9.7384 9.9341 9.9341 10.3400 10.3400 10.6692 10.6692 11.0945 11.0945 11.2190 11.2190 11.4505 11.4505 11.7755 11.7755 12.0995 12.0995 12.6559 12.6559 13.0135 13.0135 13.6749 13.6749 13.8116 13.8116 14.0076 14.0076 14.2473 14.2473 14.4849 14.4849 14.8502 14.8502 15.1884 15.1884 15.4441 15.4441 15.6643 15.6643 15.7704 15.7704 15.9213 15.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10047 PWs) bands (ev): -28.9367 -28.9367 -28.9341 -28.9341 -28.9291 -28.9291 -28.9265 -28.9265 -10.2653 -10.2653 -10.2572 -10.2572 -10.2416 -10.2416 -10.2298 -10.2298 -9.9800 -9.9800 -9.9739 -9.9739 -9.9231 -9.9231 -9.9193 -9.9193 -9.8988 -9.8988 -9.8907 -9.8907 -9.8579 -9.8579 -9.8438 -9.8438 -9.8144 -9.8144 -9.8055 -9.8055 -9.7981 -9.7981 -9.7818 -9.7818 -9.7714 -9.7714 -9.7665 -9.7665 -9.7285 -9.7285 -9.7239 -9.7239 -8.8169 -8.8169 -8.8159 -8.8159 -8.8115 -8.8115 -8.8075 -8.8075 -8.7903 -8.7903 -8.7864 -8.7864 -8.7840 -8.7840 -8.7813 -8.7813 -8.7705 -8.7705 -8.7686 -8.7686 -8.7641 -8.7641 -8.7629 -8.7629 3.1136 3.1136 3.9237 3.9237 3.9637 3.9637 4.2101 4.2101 6.7263 6.7263 6.7501 6.7501 7.3653 7.3653 7.4522 7.4522 7.6835 7.6835 7.7088 7.7088 7.9660 7.9660 8.0965 8.0965 8.1651 8.1651 8.2767 8.2767 8.3505 8.3505 8.5609 8.5609 8.5865 8.5865 8.7248 8.7248 8.9021 8.9021 9.0749 9.0749 9.1332 9.1332 9.1791 9.1791 9.2164 9.2164 9.4530 9.4530 9.4845 9.4845 9.7509 9.7509 9.9941 9.9941 10.1456 10.1456 10.2453 10.2453 10.5570 10.5570 10.9124 10.9124 11.1533 11.1533 11.3535 11.3535 11.8885 11.8885 12.0682 12.0682 12.6465 12.6465 14.0322 14.0322 14.2413 14.2413 14.3404 14.3404 14.9475 14.9475 15.2638 15.2638 15.3532 15.3532 15.5149 15.5149 15.5929 15.5929 15.6837 15.6837 15.7913 15.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 10043 PWs) bands (ev): -28.9362 -28.9362 -28.9349 -28.9349 -28.9282 -28.9282 -28.9270 -28.9270 -10.2635 -10.2635 -10.2596 -10.2596 -10.2381 -10.2381 -10.2324 -10.2324 -9.9807 -9.9807 -9.9589 -9.9589 -9.9351 -9.9351 -9.9209 -9.9209 -9.9026 -9.9026 -9.8875 -9.8875 -9.8705 -9.8705 -9.8418 -9.8418 -9.8215 -9.8215 -9.8060 -9.8060 -9.7934 -9.7934 -9.7815 -9.7815 -9.7617 -9.7617 -9.7510 -9.7510 -9.7374 -9.7374 -9.7277 -9.7277 -8.8167 -8.8167 -8.8146 -8.8146 -8.8111 -8.8111 -8.8083 -8.8083 -8.7912 -8.7912 -8.7892 -8.7892 -8.7824 -8.7824 -8.7812 -8.7812 -8.7692 -8.7692 -8.7670 -8.7670 -8.7652 -8.7652 -8.7635 -8.7635 3.2666 3.2666 3.6201 3.6201 4.1266 4.1266 4.1978 4.1978 6.6398 6.6398 6.6696 6.6696 7.4404 7.4404 7.5346 7.5346 7.6252 7.6252 7.7442 7.7442 7.9968 7.9968 8.0338 8.0338 8.1235 8.1235 8.2139 8.2139 8.3769 8.3769 8.4715 8.4715 8.5677 8.5677 8.7152 8.7152 8.8618 8.8618 8.9859 8.9859 9.1886 9.1886 9.3020 9.3020 9.3766 9.3766 9.4495 9.4495 9.5631 9.5631 9.7314 9.7314 9.9132 9.9132 10.1158 10.1158 10.3221 10.3221 10.7470 10.7470 10.8943 10.8943 11.0164 11.0164 11.6879 11.6879 12.0365 12.0365 12.2380 12.2380 12.4821 12.4821 13.7211 13.7211 13.8473 13.8473 14.5656 14.5656 14.8567 14.8567 15.1378 15.1378 15.4054 15.4054 15.5445 15.5445 15.5567 15.5567 15.8522 15.8522 15.8996 15.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085-0.0000 ( 10049 PWs) bands (ev): -28.9348 -28.9348 -28.9322 -28.9322 -28.9310 -28.9310 -28.9284 -28.9284 -10.2586 -10.2586 -10.2497 -10.2497 -10.2465 -10.2465 -10.2359 -10.2359 -9.9685 -9.9685 -9.9570 -9.9570 -9.9421 -9.9421 -9.9256 -9.9256 -9.8897 -9.8897 -9.8805 -9.8805 -9.8660 -9.8660 -9.8563 -9.8563 -9.8165 -9.8165 -9.8095 -9.8095 -9.8011 -9.8011 -9.7883 -9.7883 -9.7590 -9.7590 -9.7546 -9.7546 -9.7366 -9.7366 -9.7295 -9.7295 -8.8151 -8.8151 -8.8136 -8.8136 -8.8116 -8.8116 -8.8086 -8.8086 -8.7904 -8.7904 -8.7861 -8.7861 -8.7841 -8.7841 -8.7794 -8.7794 -8.7720 -8.7720 -8.7696 -8.7696 -8.7664 -8.7664 -8.7636 -8.7636 3.2992 3.2992 3.7105 3.7105 4.0333 4.0333 4.1947 4.1947 6.7005 6.7005 6.8756 6.8756 6.9603 6.9603 7.2456 7.2456 7.7535 7.7535 7.8051 7.8051 7.8763 7.8763 7.9542 7.9542 8.1435 8.1435 8.2124 8.2124 8.3784 8.3784 8.4256 8.4256 8.5803 8.5803 8.7792 8.7792 8.9824 8.9824 9.0641 9.0641 9.1550 9.1550 9.2746 9.2746 9.3122 9.3122 9.4610 9.4610 9.5401 9.5401 9.8027 9.8027 9.9144 9.9144 10.0816 10.0816 10.4210 10.4210 10.7831 10.7831 11.0378 11.0378 11.4284 11.4284 11.7305 11.7305 12.0414 12.0414 12.1647 12.1647 12.8047 12.8047 13.7870 13.7870 13.9684 13.9684 14.0544 14.0544 14.3547 14.3547 15.4944 15.4944 15.6084 15.6084 15.7953 15.7953 15.8502 15.8503 15.8977 15.8977 16.0942 16.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085 0.1923 ( 10023 PWs) bands (ev): -28.9344 -28.9344 -28.9332 -28.9332 -28.9299 -28.9299 -28.9288 -28.9288 -10.2574 -10.2574 -10.2539 -10.2539 -10.2416 -10.2416 -10.2372 -10.2372 -9.9672 -9.9672 -9.9497 -9.9497 -9.9366 -9.9366 -9.9210 -9.9210 -9.9080 -9.9080 -9.8881 -9.8881 -9.8734 -9.8734 -9.8612 -9.8612 -9.8162 -9.8162 -9.8094 -9.8094 -9.7839 -9.7839 -9.7793 -9.7793 -9.7612 -9.7612 -9.7541 -9.7541 -9.7397 -9.7397 -9.7325 -9.7325 -8.8148 -8.8148 -8.8137 -8.8137 -8.8109 -8.8109 -8.8093 -8.8093 -8.7899 -8.7899 -8.7877 -8.7877 -8.7825 -8.7825 -8.7805 -8.7805 -8.7702 -8.7702 -8.7684 -8.7684 -8.7671 -8.7671 -8.7648 -8.7648 3.4115 3.4115 3.6258 3.6258 4.0594 4.0594 4.1462 4.1462 6.6691 6.6691 6.7376 6.7376 7.0774 7.0774 7.2177 7.2177 7.7158 7.7158 7.7757 7.7757 7.9257 7.9257 7.9679 7.9679 8.1778 8.1778 8.2257 8.2257 8.3009 8.3009 8.3764 8.3764 8.5624 8.5624 8.7719 8.7719 8.9064 8.9064 9.0407 9.0407 9.2630 9.2630 9.3037 9.3037 9.3717 9.3717 9.4734 9.4734 9.5207 9.5207 9.6333 9.6333 9.7616 9.7616 9.9630 9.9630 10.6953 10.6953 11.1356 11.1356 11.3510 11.3510 11.5799 11.5799 11.6867 11.6867 11.9391 11.9391 12.5146 12.5146 12.8216 12.8216 13.7427 13.7427 13.8247 13.8247 14.0760 14.0760 14.2025 14.2025 15.3111 15.3111 15.4388 15.4388 15.6183 15.6183 15.7551 15.7551 15.9402 15.9402 16.0152 16.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8365 ev ! total energy = -1213.42714315 Ry Harris-Foulkes estimate = -1213.42714315 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -286.80878218 Ry hartree contribution = 241.30872333 Ry xc contribution = -336.46619402 Ry ewald contribution = -831.46076801 Ry smearing contrib. (-TS) = -0.00012227 Ry convergence has been achieved in 12 iterations Writing output data file CaSnPt.save init_run : 3.47s CPU 3.70s WALL ( 1 calls) electrons : 157.84s CPU 161.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.82s CPU 2.93s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 139.90s CPU 141.20s WALL ( 13 calls) sum_band : 14.94s CPU 16.29s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.13s WALL ( 13 calls) newd : 2.80s CPU 4.10s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 324 calls) cegterg : 136.28s CPU 137.44s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.35s WALL ( 156 calls) addusdens : 1.41s CPU 2.59s WALL ( 13 calls) Called by *egterg: h_psi : 60.97s CPU 62.08s WALL ( 1031 calls) s_psi : 9.73s CPU 9.70s WALL ( 1031 calls) g_psi : 0.08s CPU 0.09s WALL ( 863 calls) cdiaghg : 53.03s CPU 53.11s WALL ( 1007 calls) cegterg:over : 6.40s CPU 6.39s WALL ( 863 calls) cegterg:upda : 4.20s CPU 4.22s WALL ( 863 calls) cegterg:last : 1.66s CPU 1.65s WALL ( 168 calls) cdiaghg:chol : 2.52s CPU 2.54s WALL ( 1007 calls) cdiaghg:inve : 2.05s CPU 2.01s WALL ( 1007 calls) cdiaghg:para : 4.22s CPU 4.27s WALL ( 2014 calls) Called by h_psi: h_psi:vloc : 46.02s CPU 47.02s WALL ( 1031 calls) h_psi:vnl : 14.83s CPU 14.95s WALL ( 1031 calls) add_vuspsi : 7.82s CPU 7.99s WALL ( 1031 calls) General routines calbec : 9.28s CPU 9.22s WALL ( 1187 calls) fft : 0.43s CPU 0.47s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 51.20s CPU 52.08s WALL ( 356296 calls) interpolate : 0.11s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 36.71s CPU 37.26s WALL ( 356797 calls) PWSCF : 2m48.72s CPU 3m 6.87s WALL This run was terminated on: 5:51:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=