Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 3941 1111 158 Max 58 26 7 3950 1155 167 Sum 4165 1815 499 284091 81225 11813 bravais-lattice index = 14 lattice parameter (alat) = 8.7740 a.u. unit-cell volume = 1867.7057 (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 = 47.0000 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)= 8.773998 celldm(2)= 1.571613 celldm(3)= 1.759423 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 1.571613 0.000000 ) a(3) = ( 0.000000 0.000000 1.759423 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.636289 -0.000000 ) b(3) = ( 0.000000 0.000000 0.568368 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 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 Pb 14.00 207.20000 Pb( 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 ) ( 0.7858066 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8797114 ) 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 ) ( 0.7858066 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8797114 ) 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 ) ( 0.7858066 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8797114 ) 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 ) ( 0.7858066 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8797114 ) 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 0.1894561), wk = 0.0444444 k( 3) = ( 0.0000000 0.2120963 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2120963 0.1894561), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1894561), wk = 0.0888889 k( 7) = ( 0.2000000 0.2120963 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2120963 0.1894561), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1894561), wk = 0.0888889 k( 11) = ( 0.4000000 0.2120963 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2120963 0.1894561), 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: 284091 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 81225 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 318, 164) NL pseudopotentials 0.99 Mb ( 159, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3946) G-vector shells 0.01 Mb ( 1919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 318, 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 135.97577, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 54.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 8.2 total cpu time spent up to now is 39.7 secs total energy = -1101.33899228 Ry Harris-Foulkes estimate = -1101.69371076 Ry estimated scf accuracy < 0.51707546 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.3 total cpu time spent up to now is 54.5 secs total energy = -1101.33667263 Ry Harris-Foulkes estimate = -1101.86982390 Ry estimated scf accuracy < 1.26379333 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.3 total cpu time spent up to now is 64.2 secs total energy = -1101.55755698 Ry Harris-Foulkes estimate = -1101.57228237 Ry estimated scf accuracy < 0.02953684 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 7.4 total cpu time spent up to now is 82.8 secs total energy = -1101.57527412 Ry Harris-Foulkes estimate = -1101.57688579 Ry estimated scf accuracy < 0.00324765 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 4.2 total cpu time spent up to now is 93.0 secs total energy = -1101.57578934 Ry Harris-Foulkes estimate = -1101.57611259 Ry estimated scf accuracy < 0.00070224 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 2.9 total cpu time spent up to now is 101.4 secs total energy = -1101.57593155 Ry Harris-Foulkes estimate = -1101.57594704 Ry estimated scf accuracy < 0.00003897 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 5.0 total cpu time spent up to now is 114.8 secs total energy = -1101.57595199 Ry Harris-Foulkes estimate = -1101.57595786 Ry estimated scf accuracy < 0.00001482 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.2 total cpu time spent up to now is 122.2 secs total energy = -1101.57595429 Ry Harris-Foulkes estimate = -1101.57595435 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 5.2 total cpu time spent up to now is 137.6 secs total energy = -1101.57595477 Ry Harris-Foulkes estimate = -1101.57595491 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.9 total cpu time spent up to now is 147.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10193 PWs) bands (ev): -29.0462 -29.0462 -29.0401 -29.0401 -29.0384 -29.0384 -29.0326 -29.0326 -10.3536 -10.3536 -10.3349 -10.3349 -10.3313 -10.3313 -10.3009 -10.3009 -9.9979 -9.9979 -9.9819 -9.9819 -9.9817 -9.9817 -9.9585 -9.9585 -9.9360 -9.9360 -9.9245 -9.9245 -9.9114 -9.9114 -9.9075 -9.9075 -6.0057 -6.0057 -5.9976 -5.9976 -5.9796 -5.9796 -5.9777 -5.9777 -5.9681 -5.9681 -5.9621 -5.9621 -5.9600 -5.9600 -5.9444 -5.9444 -3.5086 -3.5086 -3.5059 -3.5059 -3.4984 -3.4984 -3.4919 -3.4919 -3.4566 -3.4566 -3.4483 -3.4483 -3.4359 -3.4359 -3.4239 -3.4239 -3.4231 -3.4231 -3.4153 -3.4153 -3.3866 -3.3866 -3.3801 -3.3801 1.4759 1.4759 2.4712 2.4712 3.1921 3.1921 3.3674 3.3674 6.9821 6.9821 7.5619 7.5619 7.6403 7.6403 7.6665 7.6665 7.9345 7.9345 8.0109 8.0109 8.0893 8.0893 8.1512 8.1512 8.4244 8.4244 8.5017 8.5017 8.5328 8.5328 8.6175 8.6175 8.7030 8.7030 9.0535 9.0535 9.1497 9.1497 9.4067 9.4067 9.4672 9.4672 9.6032 9.6032 9.6090 9.6090 9.7761 9.7761 9.9467 9.9467 10.0051 10.0051 10.0315 10.0315 11.2006 11.2006 11.2545 11.2545 11.2833 11.2833 12.0891 12.0891 12.2919 12.2919 12.8892 12.8892 13.2678 13.2678 13.7347 13.7347 13.7490 13.7490 13.8971 13.8971 14.2571 14.2571 14.7021 14.7021 14.9973 14.9973 15.1610 15.1610 15.1642 15.1642 15.2535 15.2536 15.2898 15.2898 15.3216 15.3216 15.5779 15.5779 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 0.0000 0.1895 ( 10148 PWs) bands (ev): -29.0452 -29.0452 -29.0427 -29.0427 -29.0358 -29.0358 -29.0335 -29.0335 -10.3511 -10.3511 -10.3444 -10.3444 -10.3187 -10.3187 -10.3060 -10.3060 -9.9955 -9.9955 -9.9896 -9.9896 -9.9725 -9.9725 -9.9628 -9.9628 -9.9331 -9.9331 -9.9274 -9.9274 -9.9102 -9.9102 -9.9083 -9.9083 -6.0042 -6.0042 -6.0002 -6.0002 -5.9796 -5.9796 -5.9784 -5.9784 -5.9655 -5.9655 -5.9627 -5.9627 -5.9562 -5.9562 -5.9483 -5.9483 -3.5085 -3.5085 -3.5031 -3.5031 -3.5001 -3.5001 -3.4933 -3.4933 -3.4556 -3.4556 -3.4517 -3.4517 -3.4333 -3.4333 -3.4269 -3.4269 -3.4190 -3.4190 -3.4136 -3.4136 -3.3868 -3.3868 -3.3829 -3.3829 1.6728 1.6728 2.1495 2.1495 3.2642 3.2642 3.3717 3.3717 7.1710 7.1710 7.5090 7.5090 7.6137 7.6137 7.7608 7.7608 7.8311 7.8311 8.0491 8.0491 8.0890 8.0890 8.1440 8.1440 8.3380 8.3380 8.3502 8.3502 8.5701 8.5701 8.6188 8.6188 8.7574 8.7574 8.9118 8.9118 9.2701 9.2701 9.3516 9.3516 9.4885 9.4885 9.5427 9.5427 9.7329 9.7329 9.7502 9.7502 9.7990 9.7990 10.1982 10.1982 10.5502 10.5502 10.8363 10.8363 11.5357 11.5357 11.5845 11.5845 12.1002 12.1002 12.2560 12.2560 12.4363 12.4363 12.7990 12.7990 13.3650 13.3650 13.8129 13.8129 13.9529 13.9529 13.9875 13.9875 14.5900 14.5900 14.9144 14.9144 14.9664 14.9664 15.0102 15.0102 15.0596 15.0596 15.3040 15.3040 15.5086 15.5086 15.5244 15.5244 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 0.2121-0.0000 ( 10170 PWs) bands (ev): -29.0443 -29.0443 -29.0404 -29.0404 -29.0382 -29.0382 -29.0345 -29.0345 -10.3470 -10.3470 -10.3364 -10.3364 -10.3248 -10.3248 -10.3084 -10.3084 -9.9885 -9.9885 -9.9835 -9.9835 -9.9648 -9.9648 -9.9572 -9.9572 -9.9361 -9.9361 -9.9323 -9.9323 -9.9226 -9.9226 -9.9188 -9.9188 -6.0044 -6.0044 -6.0006 -6.0006 -5.9777 -5.9777 -5.9772 -5.9772 -5.9671 -5.9671 -5.9650 -5.9650 -5.9547 -5.9547 -5.9477 -5.9477 -3.5047 -3.5047 -3.5034 -3.5034 -3.4997 -3.4997 -3.4964 -3.4964 -3.4550 -3.4550 -3.4509 -3.4509 -3.4350 -3.4350 -3.4304 -3.4304 -3.4153 -3.4153 -3.4126 -3.4126 -3.3861 -3.3861 -3.3824 -3.3824 1.7026 1.7026 2.2016 2.2016 3.2551 3.2551 3.3522 3.3522 6.8475 6.8475 7.1307 7.1307 7.7234 7.7234 7.7535 7.7535 7.8621 7.8621 7.9984 7.9984 8.0319 8.0319 8.1117 8.1117 8.2043 8.2043 8.2743 8.2743 8.4859 8.4859 8.5131 8.5131 8.9736 8.9736 9.1602 9.1602 9.2508 9.2508 9.4008 9.4008 9.4499 9.4499 9.4947 9.4947 9.7585 9.7585 9.8386 9.8386 9.8899 9.8899 9.9696 9.9696 10.8810 10.8810 11.2862 11.2862 11.5325 11.5325 11.8160 11.8160 12.0987 12.0987 12.8896 12.8896 12.9863 12.9863 13.3401 13.3401 13.5176 13.5176 13.7293 13.7293 13.8779 13.8779 13.9851 13.9851 14.3947 14.3947 14.5821 14.5821 14.7053 14.7053 14.9054 14.9054 15.0845 15.0845 15.2719 15.2719 15.6376 15.6377 15.7443 15.7443 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.1895 ( 10188 PWs) bands (ev): -29.0436 -29.0436 -29.0419 -29.0419 -29.0367 -29.0367 -29.0351 -29.0351 -10.3451 -10.3451 -10.3403 -10.3403 -10.3195 -10.3195 -10.3117 -10.3117 -9.9871 -9.9871 -9.9844 -9.9844 -9.9629 -9.9629 -9.9588 -9.9588 -9.9367 -9.9367 -9.9349 -9.9349 -9.9206 -9.9206 -9.9190 -9.9190 -6.0033 -6.0033 -6.0014 -6.0014 -5.9785 -5.9785 -5.9778 -5.9778 -5.9657 -5.9657 -5.9644 -5.9644 -5.9535 -5.9535 -5.9498 -5.9498 -3.5045 -3.5045 -3.5019 -3.5019 -3.5003 -3.5003 -3.4968 -3.4968 -3.4548 -3.4548 -3.4528 -3.4528 -3.4324 -3.4324 -3.4297 -3.4297 -3.4156 -3.4156 -3.4137 -3.4137 -3.3859 -3.3859 -3.3837 -3.3837 1.8494 1.8494 2.1177 2.1177 3.1719 3.1719 3.2744 3.2744 7.0309 7.0309 7.1953 7.1953 7.6132 7.6132 7.6579 7.6579 7.8814 7.8814 8.0175 8.0175 8.0648 8.0648 8.1190 8.1190 8.2225 8.2225 8.2802 8.2802 8.4641 8.4641 8.4681 8.4681 9.0474 9.0474 9.1885 9.1885 9.2418 9.2418 9.3358 9.3358 9.4907 9.4907 9.5898 9.5898 9.6681 9.6681 9.7733 9.7733 10.1102 10.1102 10.4309 10.4309 10.8073 10.8073 11.1666 11.1666 11.6183 11.6183 11.6894 11.6894 11.8284 11.8284 11.9137 11.9137 12.9493 12.9493 13.4927 13.4927 13.5778 13.5778 13.8362 13.8362 13.9045 13.9045 14.1159 14.1159 14.4033 14.4033 14.4957 14.4957 14.8376 14.8376 14.9162 14.9162 15.1686 15.1686 15.2589 15.2589 15.4657 15.4657 15.6957 15.6957 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 0.9999 0.9999 0.9339 0.9339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10131 PWs) bands (ev): -29.0454 -29.0454 -29.0404 -29.0404 -29.0377 -29.0377 -29.0330 -29.0330 -10.3525 -10.3525 -10.3373 -10.3373 -10.3298 -10.3298 -10.3055 -10.3055 -9.9968 -9.9968 -9.9909 -9.9909 -9.9715 -9.9715 -9.9604 -9.9604 -9.9400 -9.9400 -9.9331 -9.9331 -9.9104 -9.9104 -9.9081 -9.9081 -6.0027 -6.0027 -5.9962 -5.9962 -5.9822 -5.9822 -5.9803 -5.9803 -5.9660 -5.9660 -5.9618 -5.9618 -5.9609 -5.9609 -5.9485 -5.9485 -3.5074 -3.5074 -3.5022 -3.5022 -3.4962 -3.4962 -3.4870 -3.4870 -3.4608 -3.4608 -3.4533 -3.4533 -3.4378 -3.4378 -3.4293 -3.4293 -3.4158 -3.4158 -3.4117 -3.4117 -3.3929 -3.3929 -3.3857 -3.3857 1.7316 1.7316 2.6420 2.6420 3.2479 3.2479 3.3416 3.3416 7.2311 7.2311 7.3812 7.3812 7.5213 7.5213 7.7632 7.7632 7.9153 7.9153 7.9797 7.9797 8.1240 8.1240 8.2108 8.2108 8.4523 8.4523 8.4929 8.4929 8.5544 8.5544 8.5720 8.5720 8.7022 8.7022 9.1096 9.1096 9.2099 9.2099 9.3487 9.3487 9.4896 9.4896 9.6455 9.6455 9.6751 9.6751 9.7745 9.7745 9.8196 9.8196 9.9634 9.9634 10.1245 10.1245 10.4902 10.4902 10.8886 10.8886 11.3131 11.3131 11.5849 11.5849 11.9588 11.9588 12.1498 12.1498 12.4746 12.4746 13.3963 13.3963 13.8995 13.8995 14.0211 14.0211 14.1381 14.1381 14.7113 14.7113 14.9260 14.9260 15.0064 15.0064 15.0119 15.0119 15.1666 15.1666 15.4562 15.4562 15.6201 15.6201 15.7801 15.7801 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 0.3382 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1895 ( 10155 PWs) bands (ev): -29.0446 -29.0446 -29.0424 -29.0424 -29.0358 -29.0358 -29.0338 -29.0338 -10.3504 -10.3504 -10.3443 -10.3443 -10.3206 -10.3206 -10.3099 -10.3099 -9.9950 -9.9950 -9.9919 -9.9919 -9.9702 -9.9702 -9.9643 -9.9643 -9.9378 -9.9378 -9.9335 -9.9335 -9.9103 -9.9103 -9.9084 -9.9084 -6.0027 -6.0027 -5.9966 -5.9966 -5.9828 -5.9828 -5.9798 -5.9798 -5.9653 -5.9653 -5.9631 -5.9631 -5.9570 -5.9570 -5.9513 -5.9513 -3.5081 -3.5081 -3.4995 -3.4995 -3.4952 -3.4952 -3.4901 -3.4901 -3.4597 -3.4597 -3.4557 -3.4557 -3.4362 -3.4362 -3.4312 -3.4312 -3.4148 -3.4148 -3.4095 -3.4095 -3.3929 -3.3929 -3.3875 -3.3875 1.9127 1.9127 2.3480 2.3480 3.3001 3.3001 3.3657 3.3657 7.3124 7.3124 7.4239 7.4239 7.5832 7.5832 7.6727 7.6727 7.9133 7.9133 8.0255 8.0255 8.0658 8.0658 8.1919 8.1919 8.2721 8.2721 8.4101 8.4101 8.5599 8.5599 8.6509 8.6509 8.7207 8.7207 9.0907 9.0907 9.2344 9.2344 9.3366 9.3366 9.4040 9.4040 9.5737 9.5737 9.6804 9.6804 9.8011 9.8011 9.9893 9.9893 10.2565 10.2565 10.4270 10.4270 10.6124 10.6124 10.9109 10.9109 10.9421 10.9421 11.6522 11.6522 11.8119 11.8119 12.0804 12.0804 12.6015 12.6015 12.9961 12.9961 13.5310 13.5310 13.9749 13.9749 14.3334 14.3334 14.5507 14.5507 14.8736 14.8736 14.9675 14.9675 15.2834 15.2834 15.3770 15.3770 15.5765 15.5765 15.6465 15.6465 15.7028 15.7028 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 0.0001 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 0.2121-0.0000 ( 10180 PWs) bands (ev): -29.0435 -29.0435 -29.0397 -29.0397 -29.0386 -29.0386 -29.0349 -29.0349 -10.3459 -10.3459 -10.3351 -10.3351 -10.3278 -10.3278 -10.3125 -10.3125 -9.9872 -9.9872 -9.9846 -9.9846 -9.9641 -9.9641 -9.9601 -9.9601 -9.9405 -9.9405 -9.9351 -9.9351 -9.9245 -9.9245 -9.9201 -9.9201 -6.0013 -6.0013 -5.9983 -5.9983 -5.9821 -5.9821 -5.9775 -5.9775 -5.9661 -5.9661 -5.9649 -5.9649 -5.9571 -5.9571 -5.9504 -5.9504 -3.5044 -3.5044 -3.5008 -3.5008 -3.4958 -3.4958 -3.4901 -3.4901 -3.4579 -3.4579 -3.4548 -3.4548 -3.4372 -3.4372 -3.4329 -3.4329 -3.4131 -3.4131 -3.4101 -3.4101 -3.3940 -3.3940 -3.3869 -3.3869 1.9401 1.9401 2.3946 2.3946 3.2987 3.2987 3.3515 3.3515 6.9854 6.9854 7.1864 7.1864 7.4729 7.4729 7.7079 7.7079 7.8824 7.8824 8.0284 8.0284 8.0591 8.0591 8.1315 8.1315 8.2668 8.2668 8.3223 8.3223 8.5707 8.5707 8.6150 8.6150 8.7618 8.7618 9.1790 9.1790 9.2571 9.2571 9.3619 9.3619 9.5416 9.5416 9.6283 9.6283 9.6574 9.6574 9.7398 9.7398 9.8353 9.8353 9.9980 9.9980 10.6147 10.6147 10.9396 10.9396 11.0711 11.0711 11.5578 11.5578 11.8209 11.8209 12.1358 12.1358 12.3806 12.3806 12.7092 12.7092 13.1232 13.1232 13.7263 13.7263 13.9840 13.9840 14.1138 14.1138 14.4510 14.4510 14.6019 14.6019 14.7172 14.7172 14.9079 14.9079 15.4114 15.4114 15.5499 15.5499 15.6267 15.6267 15.8282 15.8283 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.1895 ( 10174 PWs) bands (ev): -29.0429 -29.0429 -29.0413 -29.0413 -29.0370 -29.0370 -29.0354 -29.0354 -10.3441 -10.3441 -10.3396 -10.3396 -10.3223 -10.3223 -10.3154 -10.3154 -9.9864 -9.9864 -9.9851 -9.9851 -9.9634 -9.9634 -9.9607 -9.9607 -9.9407 -9.9407 -9.9369 -9.9369 -9.9227 -9.9227 -9.9202 -9.9202 -6.0011 -6.0011 -5.9982 -5.9982 -5.9818 -5.9818 -5.9791 -5.9791 -5.9653 -5.9653 -5.9640 -5.9640 -5.9559 -5.9559 -5.9523 -5.9523 -3.5045 -3.5045 -3.4999 -3.4999 -3.4946 -3.4946 -3.4914 -3.4914 -3.4581 -3.4581 -3.4563 -3.4563 -3.4356 -3.4356 -3.4332 -3.4332 -3.4127 -3.4127 -3.4106 -3.4106 -3.3925 -3.3925 -3.3886 -3.3886 2.0729 2.0729 2.3159 2.3159 3.2277 3.2277 3.3039 3.3039 7.0611 7.0611 7.1574 7.1574 7.5060 7.5060 7.6157 7.6157 7.9544 7.9544 8.0097 8.0097 8.0950 8.0950 8.1406 8.1406 8.2626 8.2626 8.3236 8.3236 8.5082 8.5082 8.5614 8.5614 8.8739 8.8739 9.1413 9.1413 9.3251 9.3251 9.3787 9.3787 9.5215 9.5215 9.5572 9.5572 9.6988 9.6988 9.8094 9.8094 9.9885 9.9885 10.1783 10.1783 10.5415 10.5415 10.8394 10.8394 11.3116 11.3116 11.3937 11.3937 11.5440 11.5440 11.9243 11.9243 12.2227 12.2227 12.7703 12.7703 13.2505 13.2505 13.8501 13.8501 13.9880 13.9880 14.1565 14.1565 14.2966 14.2966 14.6176 14.6176 14.8621 14.8621 15.1239 15.1239 15.2857 15.2857 15.6115 15.6115 15.6758 15.6758 15.9021 15.9022 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 0.8659 0.8659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10137 PWs) bands (ev): -29.0436 -29.0436 -29.0417 -29.0417 -29.0361 -29.0361 -29.0343 -29.0343 -10.3491 -10.3491 -10.3432 -10.3432 -10.3249 -10.3249 -10.3159 -10.3159 -9.9960 -9.9960 -9.9952 -9.9952 -9.9629 -9.9629 -9.9607 -9.9607 -9.9491 -9.9491 -9.9473 -9.9473 -9.9101 -9.9101 -9.9091 -9.9091 -5.9962 -5.9962 -5.9912 -5.9912 -5.9890 -5.9890 -5.9843 -5.9843 -5.9649 -5.9649 -5.9632 -5.9632 -5.9597 -5.9597 -5.9556 -5.9556 -3.4997 -3.4997 -3.4965 -3.4965 -3.4906 -3.4906 -3.4874 -3.4874 -3.4619 -3.4619 -3.4557 -3.4557 -3.4469 -3.4469 -3.4421 -3.4421 -3.4088 -3.4088 -3.4057 -3.4057 -3.3998 -3.3998 -3.3939 -3.3939 2.3854 2.3854 3.0185 3.0185 3.0641 3.0641 3.2760 3.2760 7.0042 7.0042 7.0651 7.0651 7.6513 7.6513 7.6875 7.6875 8.0209 8.0209 8.0922 8.0922 8.3506 8.3506 8.4147 8.4147 8.4701 8.4701 8.5320 8.5320 8.5910 8.5910 8.6894 8.6894 8.8580 8.8580 8.9618 8.9618 9.1596 9.1596 9.4249 9.4249 9.4714 9.4714 9.5398 9.5398 9.5820 9.5820 9.8121 9.8121 9.8226 9.8226 9.9561 9.9561 10.1891 10.1891 10.2968 10.2968 10.4552 10.4552 10.7694 10.7694 10.9542 10.9542 11.3024 11.3024 11.6097 11.6097 12.0586 12.0586 12.2138 12.2138 12.8419 12.8419 14.0835 14.0835 14.3270 14.3270 14.4466 14.4466 15.0148 15.0148 15.3185 15.3185 15.4229 15.4229 15.5261 15.5261 15.6041 15.6041 15.7047 15.7047 15.7224 15.7224 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1895 ( 10140 PWs) bands (ev): -29.0432 -29.0432 -29.0422 -29.0422 -29.0355 -29.0355 -29.0346 -29.0346 -10.3479 -10.3479 -10.3450 -10.3450 -10.3226 -10.3226 -10.3181 -10.3181 -9.9947 -9.9947 -9.9936 -9.9936 -9.9675 -9.9675 -9.9656 -9.9656 -9.9457 -9.9457 -9.9437 -9.9437 -9.9101 -9.9101 -9.9092 -9.9092 -5.9961 -5.9961 -5.9915 -5.9915 -5.9883 -5.9883 -5.9851 -5.9851 -5.9649 -5.9649 -5.9628 -5.9628 -5.9590 -5.9590 -5.9565 -5.9565 -3.5000 -3.5000 -3.4946 -3.4946 -3.4899 -3.4899 -3.4877 -3.4877 -3.4628 -3.4628 -3.4593 -3.4593 -3.4453 -3.4453 -3.4429 -3.4429 -3.4083 -3.4083 -3.4042 -3.4042 -3.3989 -3.3989 -3.3945 -3.3945 2.5067 2.5067 2.7847 2.7847 3.1907 3.1907 3.2584 3.2584 6.9144 6.9144 6.9561 6.9561 7.7329 7.7329 7.8051 7.8051 8.0129 8.0129 8.1161 8.1161 8.2909 8.2909 8.3628 8.3628 8.4173 8.4173 8.5023 8.5023 8.5936 8.5936 8.6855 8.6855 8.7847 8.7847 9.0007 9.0007 9.1880 9.1880 9.3345 9.3345 9.5202 9.5202 9.6235 9.6235 9.7189 9.7189 9.7821 9.7821 9.8866 9.8866 9.9849 9.9849 10.1361 10.1361 10.3246 10.3246 10.4863 10.4863 10.9620 10.9620 11.0325 11.0325 11.1073 11.1073 11.8058 11.8058 12.1902 12.1902 12.3859 12.3859 12.7556 12.7556 13.6814 13.6814 13.8530 13.8530 14.6831 14.6831 14.9686 14.9686 15.1665 15.1665 15.3779 15.3779 15.4841 15.4841 15.6368 15.6368 15.8162 15.8162 15.8768 15.8768 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 0.2121-0.0000 ( 10156 PWs) bands (ev): -29.0417 -29.0417 -29.0398 -29.0398 -29.0379 -29.0379 -29.0361 -29.0361 -10.3420 -10.3420 -10.3355 -10.3355 -10.3299 -10.3299 -10.3218 -10.3218 -9.9857 -9.9857 -9.9837 -9.9837 -9.9674 -9.9674 -9.9625 -9.9625 -9.9464 -9.9464 -9.9420 -9.9420 -9.9246 -9.9246 -9.9227 -9.9227 -5.9945 -5.9945 -5.9919 -5.9919 -5.9877 -5.9877 -5.9836 -5.9836 -5.9646 -5.9646 -5.9632 -5.9632 -5.9609 -5.9609 -5.9569 -5.9569 -3.4972 -3.4972 -3.4951 -3.4951 -3.4902 -3.4902 -3.4862 -3.4862 -3.4599 -3.4599 -3.4568 -3.4568 -3.4470 -3.4470 -3.4426 -3.4426 -3.4105 -3.4105 -3.4051 -3.4051 -3.4014 -3.4014 -3.3948 -3.3948 2.5397 2.5397 2.8586 2.8586 3.1327 3.1327 3.2488 3.2488 6.9650 6.9650 7.1072 7.1072 7.2502 7.2502 7.5014 7.5014 8.0931 8.0931 8.1303 8.1303 8.2263 8.2263 8.2587 8.2587 8.4038 8.4038 8.5198 8.5198 8.5820 8.5820 8.6705 8.6705 8.7235 8.7235 9.1125 9.1125 9.2736 9.2736 9.3605 9.3605 9.5101 9.5101 9.6223 9.6223 9.6382 9.6382 9.7598 9.7598 9.8467 9.8467 10.0431 10.0431 10.1262 10.1262 10.2494 10.2494 10.6092 10.6092 11.0343 11.0343 11.1631 11.1631 11.6515 11.6515 11.9257 11.9257 12.3029 12.3029 12.3948 12.3948 13.0060 13.0060 13.9535 13.9535 14.1467 14.1467 14.1849 14.1849 14.5950 14.5950 15.3906 15.3906 15.5547 15.5547 15.6651 15.6651 15.7655 15.7655 15.8741 15.8741 15.9523 15.9523 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 0.8539 0.8539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.1895 ( 10151 PWs) bands (ev): -29.0414 -29.0414 -29.0405 -29.0405 -29.0373 -29.0373 -29.0364 -29.0364 -10.3411 -10.3411 -10.3382 -10.3382 -10.3270 -10.3270 -10.3233 -10.3233 -9.9856 -9.9856 -9.9846 -9.9846 -9.9661 -9.9661 -9.9634 -9.9634 -9.9458 -9.9458 -9.9428 -9.9428 -9.9238 -9.9238 -9.9226 -9.9226 -5.9943 -5.9943 -5.9919 -5.9919 -5.9870 -5.9870 -5.9847 -5.9847 -5.9643 -5.9643 -5.9631 -5.9631 -5.9601 -5.9601 -5.9578 -5.9578 -3.4973 -3.4973 -3.4944 -3.4944 -3.4890 -3.4890 -3.4867 -3.4867 -3.4607 -3.4607 -3.4587 -3.4587 -3.4461 -3.4461 -3.4441 -3.4441 -3.4085 -3.4085 -3.4057 -3.4057 -3.3992 -3.3992 -3.3961 -3.3961 2.6245 2.6245 2.7875 2.7875 3.1563 3.1563 3.2161 3.2161 6.9229 6.9229 6.9840 6.9840 7.3218 7.3218 7.4484 7.4484 8.0869 8.0869 8.1376 8.1376 8.2402 8.2402 8.2658 8.2658 8.4111 8.4111 8.4811 8.4811 8.5781 8.5781 8.6103 8.6103 8.8054 8.8054 9.0881 9.0881 9.2169 9.2169 9.3319 9.3319 9.5962 9.5962 9.6529 9.6529 9.6992 9.6992 9.7963 9.7963 9.8266 9.8266 9.9181 9.9181 10.0098 10.0098 10.1819 10.1819 10.8594 10.8594 11.3035 11.3035 11.5144 11.5144 11.7839 11.7839 11.9189 11.9189 12.1064 12.1064 12.7582 12.7582 13.0409 13.0409 13.8139 13.8139 13.8945 13.8945 14.2607 14.2607 14.3744 14.3744 15.1888 15.1888 15.2747 15.2747 15.5817 15.5817 15.7384 15.7385 15.8169 15.8169 15.8963 15.8964 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 0.9057 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9497 ev ! total energy = -1101.57595482 Ry Harris-Foulkes estimate = -1101.57595482 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.06172690 Ry hartree contribution = 201.83435237 Ry xc contribution = -273.39737802 Ry ewald contribution = -819.95077589 Ry smearing contrib. (-TS) = -0.00042638 Ry convergence has been achieved in 10 iterations Writing output data file CaPtPb.save init_run : 3.45s CPU 3.77s WALL ( 1 calls) electrons : 135.19s CPU 138.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.78s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 120.68s CPU 121.71s WALL ( 11 calls) sum_band : 11.94s CPU 13.12s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 2.41s CPU 3.58s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 276 calls) cegterg : 117.51s CPU 118.47s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.97s WALL ( 132 calls) addusdens : 1.40s CPU 2.44s WALL ( 11 calls) Called by *egterg: h_psi : 51.51s CPU 52.33s WALL ( 834 calls) s_psi : 8.73s CPU 8.86s WALL ( 834 calls) g_psi : 0.10s CPU 0.09s WALL ( 690 calls) cdiaghg : 45.99s CPU 46.16s WALL ( 810 calls) cegterg:over : 5.94s CPU 5.91s WALL ( 690 calls) cegterg:upda : 4.07s CPU 4.02s WALL ( 690 calls) cegterg:last : 1.36s CPU 1.36s WALL ( 139 calls) cdiaghg:chol : 2.39s CPU 2.43s WALL ( 810 calls) cdiaghg:inve : 1.96s CPU 1.97s WALL ( 810 calls) cdiaghg:para : 3.78s CPU 3.81s WALL ( 1620 calls) Called by h_psi: h_psi:vloc : 37.90s CPU 38.72s WALL ( 834 calls) h_psi:vnl : 13.49s CPU 13.51s WALL ( 834 calls) add_vuspsi : 7.41s CPU 7.32s WALL ( 834 calls) General routines calbec : 7.95s CPU 8.07s WALL ( 966 calls) fft : 0.52s CPU 0.53s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 41.13s CPU 41.97s WALL ( 322428 calls) interpolate : 0.12s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 28.25s CPU 28.72s WALL ( 322851 calls) PWSCF : 2m25.46s CPU 2m33.14s WALL This run was terminated on: 5:49:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=