Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:18:13 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 61 37 10 4351 2066 292 Max 62 38 11 4360 2094 299 Sum 4455 2723 729 313747 149945 21239 bravais-lattice index = 14 lattice parameter (alat) = 9.3352 a.u. unit-cell volume = 2449.5688 (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 = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.335246 celldm(2)= 1.661943 celldm(3)= 1.811741 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 1.661943 0.000000 ) a(3) = ( 0.000000 0.000000 1.811741 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601705 -0.000000 ) b(3) = ( 0.000000 0.000000 0.551955 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.8309717 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9058704 ) 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 ) ( -0.8309717 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9058704 ) 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 ) ( -0.8309717 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9058704 ) 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 ) ( 0.8309717 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9058704 ) 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 0.1839851), wk = 0.0444444 k( 3) = ( 0.0000000 0.2005684 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2005684 0.1839851), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1839851), wk = 0.0888889 k( 7) = ( 0.2000000 0.2005684 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2005684 0.1839851), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1839851), wk = 0.0888889 k( 11) = ( 0.4000000 0.2005684 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2005684 0.1839851), 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: 313747 G-vectors FFT dimensions: ( 60, 100, 108) Smooth grid: 149945 G-vectors FFT dimensions: ( 45, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 532, 164) NL pseudopotentials 1.33 Mb ( 266, 328) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4360) G-vector shells 0.02 Mb ( 2181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.33 Mb ( 532, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.64 Mb ( 328, 2, 164) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 135.96179, renormalised to 136.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.17E-05, avg # of iterations = 9.4 total cpu time spent up to now is 59.2 secs total energy = -1328.16848886 Ry Harris-Foulkes estimate = -1328.20735153 Ry estimated scf accuracy < 0.11897223 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-05, avg # of iterations = 2.4 total cpu time spent up to now is 75.4 secs total energy = -1328.17772520 Ry Harris-Foulkes estimate = -1328.19010467 Ry estimated scf accuracy < 0.02432664 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 4.0 total cpu time spent up to now is 96.1 secs total energy = -1328.18290405 Ry Harris-Foulkes estimate = -1328.18952041 Ry estimated scf accuracy < 0.01444722 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.7 total cpu time spent up to now is 116.6 secs total energy = -1328.18608135 Ry Harris-Foulkes estimate = -1328.18616567 Ry estimated scf accuracy < 0.00038188 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 4.2 total cpu time spent up to now is 136.8 secs total energy = -1328.18618613 Ry Harris-Foulkes estimate = -1328.18619433 Ry estimated scf accuracy < 0.00002194 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.3 total cpu time spent up to now is 153.1 secs total energy = -1328.18619044 Ry Harris-Foulkes estimate = -1328.18619066 Ry estimated scf accuracy < 0.00000130 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-10, avg # of iterations = 3.4 total cpu time spent up to now is 172.2 secs total energy = -1328.18619085 Ry Harris-Foulkes estimate = -1328.18619096 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 188.2 secs total energy = -1328.18619089 Ry Harris-Foulkes estimate = -1328.18619090 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.4 total cpu time spent up to now is 206.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18743 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9513 -67.9513 -67.9513 -67.9513 -34.8917 -34.8917 -34.8917 -34.8917 -34.8908 -34.8908 -34.8907 -34.8907 -34.6070 -34.6070 -34.6070 -34.6070 -34.6059 -34.6059 -34.6059 -34.6059 -34.6004 -34.6004 -34.6003 -34.6003 -34.5995 -34.5995 -34.5995 -34.5995 -27.5511 -27.5511 -27.5456 -27.5456 -27.5444 -27.5444 -27.5390 -27.5390 -10.4025 -10.4025 -10.3780 -10.3780 -10.3751 -10.3751 -10.3396 -10.3396 -9.4063 -9.4063 -9.3865 -9.3865 -9.3810 -9.3810 -9.3483 -9.3483 -9.3446 -9.3446 -9.2869 -9.2869 -9.2724 -9.2724 -9.2620 -9.2620 -9.2107 -9.2107 -9.2088 -9.2088 -9.2003 -9.2003 -9.1853 -9.1853 -9.1619 -9.1619 -9.1523 -9.1523 -9.0895 -9.0895 -9.0772 -9.0772 -6.7423 -6.7423 -6.7366 -6.7366 -6.7346 -6.7346 -6.7317 -6.7317 -6.7127 -6.7127 -6.7115 -6.7115 -6.7081 -6.7081 -6.7074 -6.7074 -6.7015 -6.7015 -6.6946 -6.6946 -6.6894 -6.6894 -6.6893 -6.6893 -0.7818 -0.7818 0.0489 0.0489 0.1224 0.1224 0.1984 0.1984 4.3435 4.3435 4.6236 4.6236 5.3942 5.3942 6.0971 6.0971 6.2510 6.2510 7.0522 7.0522 7.2554 7.2554 7.3729 7.3729 7.5659 7.5659 7.8759 7.8759 8.2627 8.2627 8.5217 8.5217 8.6443 8.6443 8.9685 8.9685 9.1127 9.1127 9.5017 9.5017 9.8011 9.8011 9.8109 9.8109 10.0631 10.0631 10.1759 10.1759 10.4378 10.4378 10.4520 10.4520 10.9285 10.9285 11.1102 11.1102 11.1613 11.1613 11.2635 11.2635 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 0.9057 0.9057 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1840 ( 18760 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9514 -67.9514 -67.9513 -67.9513 -34.8918 -34.8918 -34.8917 -34.8917 -34.8907 -34.8907 -34.8907 -34.8907 -34.6070 -34.6070 -34.6070 -34.6070 -34.6059 -34.6059 -34.6059 -34.6059 -34.6004 -34.6004 -34.6004 -34.6004 -34.5995 -34.5995 -34.5995 -34.5995 -27.5503 -27.5503 -27.5480 -27.5480 -27.5420 -27.5420 -27.5398 -27.5398 -10.3993 -10.3993 -10.3903 -10.3903 -10.3601 -10.3601 -10.3456 -10.3456 -9.3991 -9.3991 -9.3867 -9.3867 -9.3851 -9.3851 -9.3683 -9.3683 -9.3209 -9.3209 -9.2895 -9.2895 -9.2729 -9.2729 -9.2622 -9.2622 -9.2308 -9.2308 -9.2119 -9.2119 -9.1924 -9.1924 -9.1716 -9.1716 -9.1600 -9.1600 -9.1445 -9.1445 -9.0944 -9.0944 -9.0842 -9.0842 -6.7409 -6.7409 -6.7383 -6.7383 -6.7333 -6.7333 -6.7319 -6.7319 -6.7118 -6.7118 -6.7113 -6.7113 -6.7094 -6.7094 -6.7077 -6.7077 -6.6999 -6.6999 -6.6961 -6.6961 -6.6899 -6.6899 -6.6896 -6.6896 -0.6348 -0.6348 -0.2731 -0.2731 0.2209 0.2209 0.2349 0.2349 4.4845 4.4845 5.0608 5.0608 5.3032 5.3032 5.8305 5.8305 6.5181 6.5181 6.5674 6.5674 7.0799 7.0799 7.2448 7.2448 7.3344 7.3344 7.6969 7.6969 7.8150 7.8150 8.4300 8.4300 8.6091 8.6091 9.2313 9.2313 9.6372 9.6372 9.8400 9.8400 10.0241 10.0241 10.1443 10.1443 10.2085 10.2085 10.3467 10.3467 10.3779 10.3779 10.4961 10.4961 10.8303 10.8303 11.1692 11.1693 11.2911 11.2911 11.3215 11.3215 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 0.9999 0.9999 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.0000 ( 18782 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9514 -67.9514 -67.9513 -67.9513 -34.8918 -34.8918 -34.8917 -34.8917 -34.8908 -34.8908 -34.8908 -34.8908 -34.6070 -34.6070 -34.6070 -34.6070 -34.6059 -34.6059 -34.6059 -34.6059 -34.6004 -34.6004 -34.6003 -34.6003 -34.5995 -34.5995 -34.5995 -34.5995 -27.5497 -27.5497 -27.5470 -27.5470 -27.5430 -27.5430 -27.5404 -27.5404 -10.3962 -10.3962 -10.3839 -10.3839 -10.3659 -10.3659 -10.3482 -10.3482 -9.3939 -9.3939 -9.3803 -9.3803 -9.3759 -9.3759 -9.3523 -9.3523 -9.3288 -9.3288 -9.3071 -9.3071 -9.3059 -9.3059 -9.2655 -9.2655 -9.2229 -9.2229 -9.2017 -9.2017 -9.1839 -9.1839 -9.1696 -9.1696 -9.1585 -9.1585 -9.1344 -9.1344 -9.1050 -9.1050 -9.0916 -9.0916 -6.7404 -6.7404 -6.7366 -6.7366 -6.7348 -6.7348 -6.7329 -6.7329 -6.7128 -6.7128 -6.7119 -6.7119 -6.7084 -6.7084 -6.7058 -6.7058 -6.6985 -6.6985 -6.6945 -6.6945 -6.6941 -6.6941 -6.6896 -6.6896 -0.6017 -0.6017 -0.1871 -0.1871 0.1429 0.1429 0.1735 0.1735 4.4376 4.4376 4.4810 4.4810 5.4172 5.4172 6.3563 6.3563 6.8450 6.8450 6.9441 6.9441 7.0515 7.0515 7.3637 7.3637 7.6345 7.6345 7.9099 7.9099 8.0285 8.0285 8.5553 8.5553 8.6074 8.6074 8.7144 8.7144 9.1855 9.1855 9.3236 9.3236 9.5418 9.5418 9.6284 9.6284 9.9593 9.9593 10.1248 10.1248 10.3227 10.3227 10.7194 10.7194 10.8428 10.8428 11.4795 11.4795 11.5350 11.5350 11.5602 11.5602 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 0.4490 0.4490 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 0.1840 ( 18744 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9513 -67.9513 -67.9513 -67.9513 -34.8917 -34.8917 -34.8917 -34.8917 -34.8908 -34.8908 -34.8907 -34.8907 -34.6070 -34.6070 -34.6070 -34.6070 -34.6059 -34.6059 -34.6059 -34.6059 -34.6003 -34.6003 -34.6003 -34.6003 -34.5995 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11.0693 11.0693 11.1412 11.1412 11.2859 11.2859 11.5949 11.5950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18777 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9514 -67.9514 -67.9514 -67.9514 -34.8917 -34.8917 -34.8916 -34.8916 -34.8909 -34.8909 -34.8909 -34.8909 -34.6069 -34.6069 -34.6069 -34.6069 -34.6060 -34.6060 -34.6060 -34.6060 -34.6003 -34.6003 -34.6003 -34.6003 -34.5996 -34.5996 -34.5996 -34.5996 -27.5502 -27.5502 -27.5448 -27.5448 -27.5448 -27.5448 -27.5395 -27.5395 -10.4010 -10.4010 -10.3790 -10.3790 -10.3773 -10.3773 -10.3466 -10.3466 -9.4030 -9.4030 -9.3816 -9.3816 -9.3644 -9.3644 -9.3622 -9.3622 -9.3515 -9.3515 -9.2994 -9.2994 -9.2818 -9.2818 -9.2665 -9.2665 -9.2257 -9.2257 -9.2070 -9.2070 -9.1930 -9.1930 -9.1827 -9.1827 -9.1380 -9.1380 -9.1286 -9.1286 -9.1198 -9.1198 -9.0897 -9.0897 -6.7404 -6.7404 -6.7365 -6.7365 -6.7347 -6.7347 -6.7306 -6.7306 -6.7129 -6.7129 -6.7096 -6.7096 -6.7084 -6.7084 -6.7049 -6.7049 -6.6982 -6.6982 -6.6942 -6.6942 -6.6919 -6.6919 -6.6893 -6.6893 -0.5937 -0.5937 0.1080 0.1080 0.1880 0.1880 0.2259 0.2259 4.3929 4.3929 4.8690 4.8690 5.4564 5.4564 5.8018 5.8018 6.0054 6.0054 6.1959 6.1959 6.6229 6.6229 6.7874 6.7874 7.1458 7.1458 7.5328 7.5328 7.8126 7.8126 8.5092 8.5092 8.8162 8.8162 9.3763 9.3763 9.6739 9.6739 9.7493 9.7493 9.8076 9.8076 9.9322 9.9322 10.5142 10.5142 10.5894 10.5894 10.8073 10.8073 10.8681 10.8681 11.0308 11.0308 11.2452 11.2452 11.3667 11.3667 11.6683 11.6683 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 0.9603 0.9603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1840 ( 18737 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9514 -67.9514 -67.9514 -67.9514 -34.8916 -34.8916 -34.8916 -34.8916 -34.8909 -34.8909 -34.8908 -34.8908 -34.6069 -34.6069 -34.6069 -34.6069 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10.3690 10.3690 10.4406 10.4406 10.5349 10.5349 10.6107 10.6107 10.7484 10.7484 11.1856 11.1856 11.4914 11.4914 11.5776 11.5776 11.7177 11.7178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.0000 ( 18766 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9514 -67.9514 -67.9514 -67.9514 -34.8917 -34.8917 -34.8916 -34.8916 -34.8909 -34.8909 -34.8908 -34.8908 -34.6069 -34.6069 -34.6069 -34.6069 -34.6060 -34.6060 -34.6060 -34.6060 -34.6003 -34.6003 -34.6003 -34.6003 -34.5996 -34.5996 -34.5996 -34.5996 -27.5488 -27.5488 -27.5461 -27.5461 -27.5434 -27.5434 -27.5408 -27.5408 -10.3951 -10.3951 -10.3829 -10.3829 -10.3704 -10.3704 -10.3543 -10.3543 -9.4006 -9.4006 -9.3943 -9.3943 -9.3598 -9.3598 -9.3423 -9.3423 -9.3289 -9.3289 -9.3115 -9.3115 -9.2936 -9.2936 -9.2676 -9.2676 -9.2404 -9.2404 -9.2165 -9.2165 -9.1908 -9.1908 -9.1703 -9.1703 -9.1417 -9.1417 -9.1249 -9.1249 -9.1157 -9.1157 -9.0986 -9.0986 -6.7397 -6.7397 -6.7370 -6.7370 -6.7338 -6.7338 -6.7308 -6.7308 -6.7128 -6.7128 -6.7111 -6.7111 -6.7080 -6.7080 -6.7049 -6.7049 -6.6960 -6.6960 -6.6948 -6.6948 -6.6924 -6.6924 -6.6902 -6.6902 -0.4384 -0.4384 -0.0888 -0.0888 0.1982 0.1982 0.2149 0.2149 4.5147 4.5147 4.7007 4.7007 5.3807 5.3807 5.8371 5.8371 6.0342 6.0342 6.4634 6.4634 6.7479 6.7479 7.1139 7.1139 7.2459 7.2459 7.4098 7.4098 7.7182 7.7182 8.0434 8.0434 8.9852 8.9852 9.3526 9.3526 9.4753 9.4753 9.5677 9.5677 9.7730 9.7730 10.0659 10.0659 10.2246 10.2246 10.3877 10.3877 10.6680 10.6680 10.8648 10.8648 11.0637 11.0637 11.1971 11.1971 11.4852 11.4852 11.7387 11.7388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 0.1840 ( 18758 PWs) bands (ev): -67.9515 -67.9515 -67.9515 -67.9515 -67.9514 -67.9514 -67.9514 -67.9514 -34.8916 -34.8916 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7.6556 8.0256 8.0256 9.0560 9.0560 9.3640 9.3640 9.4119 9.4119 9.6239 9.6239 9.7284 9.7284 10.1861 10.1861 10.3495 10.3495 10.6106 10.6106 10.6915 10.6915 10.8024 10.8024 10.9705 10.9705 11.1390 11.1390 11.4439 11.4439 11.6296 11.6296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18699 PWs) bands (ev): -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -34.8914 -34.8914 -34.8914 -34.8914 -34.8911 -34.8911 -34.8911 -34.8911 -34.6067 -34.6067 -34.6066 -34.6066 -34.6063 -34.6063 -34.6063 -34.6063 -34.6000 -34.6000 -34.6000 -34.6000 -34.5998 -34.5998 -34.5997 -34.5997 -27.5481 -27.5481 -27.5460 -27.5460 -27.5428 -27.5428 -27.5408 -27.5408 -10.3959 -10.3959 -10.3875 -10.3875 -10.3731 -10.3731 -10.3615 -10.3615 -9.4092 -9.4092 -9.4043 -9.4043 -9.3539 -9.3539 -9.3435 -9.3435 -9.3229 -9.3229 -9.3091 -9.3091 -9.2860 -9.2860 -9.2759 -9.2759 -9.2514 -9.2514 -9.2047 -9.2047 -9.1853 -9.1853 -9.1810 -9.1810 -9.1686 -9.1686 -9.1418 -9.1418 -9.0975 -9.0975 -9.0911 -9.0911 -6.7374 -6.7374 -6.7369 -6.7369 -6.7345 -6.7345 -6.7301 -6.7301 -6.7117 -6.7117 -6.7102 -6.7102 -6.7065 -6.7065 -6.7040 -6.7040 -6.6959 -6.6959 -6.6917 -6.6917 -6.6894 -6.6894 -6.6872 -6.6872 -0.1477 -0.1477 0.1919 0.1919 0.2217 0.2217 0.2633 0.2633 4.4844 4.4844 4.8638 4.8638 4.9161 4.9161 5.1537 5.1537 5.6116 5.6116 6.1795 6.1795 6.6167 6.6167 6.7121 6.7121 6.9248 6.9248 7.1512 7.1512 7.2227 7.2227 7.7741 7.7741 8.6249 8.6249 9.0871 9.0871 9.5848 9.5848 10.0785 10.0785 10.1538 10.1538 10.2565 10.2565 10.4258 10.4258 10.6718 10.6718 11.0784 11.0784 11.2648 11.2648 11.2903 11.2903 11.4520 11.4520 11.5287 11.5287 11.8874 11.8876 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1840 ( 18735 PWs) bands (ev): -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -34.8914 -34.8914 -34.8914 -34.8914 -34.8911 -34.8911 -34.8911 -34.8911 -34.6067 -34.6067 -34.6067 -34.6067 -34.6063 -34.6063 -34.6063 -34.6063 -34.6000 -34.6000 -34.6000 -34.6000 -34.5998 -34.5998 -34.5998 -34.5998 -27.5477 -27.5477 -27.5467 -27.5467 -27.5421 -27.5421 -27.5412 -27.5412 -10.3943 -10.3943 -10.3903 -10.3903 -10.3696 -10.3696 -10.3639 -10.3639 -9.4081 -9.4081 -9.3893 -9.3893 -9.3730 -9.3730 -9.3573 -9.3573 -9.3140 -9.3140 -9.3005 -9.3005 -9.2898 -9.2898 -9.2687 -9.2687 -9.2464 -9.2464 -9.2184 -9.2184 -9.1914 -9.1914 -9.1851 -9.1851 -9.1528 -9.1528 -9.1436 -9.1436 -9.0963 -9.0963 -9.0920 -9.0920 -6.7379 -6.7379 -6.7366 -6.7366 -6.7344 -6.7344 -6.7307 -6.7307 -6.7106 -6.7106 -6.7092 -6.7092 -6.7072 -6.7072 -6.7050 -6.7050 -6.6961 -6.6961 -6.6924 -6.6924 -6.6889 -6.6889 -6.6872 -6.6872 -0.0689 -0.0689 0.0973 0.0973 0.2394 0.2394 0.2569 0.2569 4.3286 4.3286 4.4938 4.4938 5.1726 5.1726 5.3916 5.3916 5.7891 5.7891 6.2500 6.2500 6.6000 6.6000 6.7051 6.7051 7.0361 7.0361 7.1556 7.1556 7.4223 7.4223 7.6609 7.6609 8.5643 8.5643 8.8424 8.8424 9.4903 9.4903 9.7368 9.7368 9.8948 9.8948 10.2789 10.2789 10.3465 10.3465 10.3581 10.3581 11.1766 11.1766 11.3031 11.3031 11.6279 11.6279 11.6571 11.6571 11.9929 11.9930 12.0544 12.0546 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 0.2969 0.2969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.0000 ( 18736 PWs) bands (ev): -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -34.8914 -34.8914 -34.8914 -34.8914 -34.8911 -34.8911 -34.8911 -34.8911 -34.6067 -34.6067 -34.6067 -34.6067 -34.6063 -34.6063 -34.6063 -34.6063 -34.6000 -34.6000 -34.6000 -34.6000 -34.5998 -34.5998 -34.5997 -34.5997 -27.5468 -27.5468 -27.5447 -27.5447 -27.5441 -27.5441 -27.5421 -27.5421 -10.3902 -10.3902 -10.3807 -10.3807 -10.3782 -10.3782 -10.3676 -10.3676 -9.4030 -9.4030 -9.3833 -9.3833 -9.3721 -9.3721 -9.3454 -9.3454 -9.3201 -9.3201 -9.3142 -9.3142 -9.3001 -9.3001 -9.2736 -9.2736 -9.2433 -9.2433 -9.2138 -9.2138 -9.1856 -9.1856 -9.1797 -9.1797 -9.1506 -9.1506 -9.1297 -9.1297 -9.1126 -9.1126 -9.1023 -9.1023 -6.7374 -6.7374 -6.7351 -6.7351 -6.7345 -6.7345 -6.7310 -6.7310 -6.7110 -6.7110 -6.7090 -6.7090 -6.7079 -6.7079 -6.7046 -6.7046 -6.6943 -6.6943 -6.6921 -6.6921 -6.6905 -6.6905 -6.6892 -6.6892 -0.0611 -0.0611 0.1220 0.1220 0.2102 0.2102 0.2468 0.2468 4.5849 4.5849 4.8468 4.8468 4.9117 4.9117 5.0647 5.0647 5.5819 5.5819 6.3545 6.3545 6.3867 6.3867 6.7370 6.7370 6.9824 6.9824 7.2269 7.2269 7.3447 7.3447 7.6807 7.6807 9.0480 9.0480 9.3461 9.3461 9.4593 9.4593 9.6064 9.6064 9.8579 9.8579 10.0892 10.0892 10.3622 10.3622 10.4846 10.4846 11.2777 11.2777 11.3332 11.3332 11.3659 11.3659 11.5992 11.5992 11.7657 11.7657 11.8422 11.8423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 0.1840 ( 18726 PWs) bands (ev): -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -67.9514 -34.8914 -34.8914 -34.8914 -34.8914 -34.8911 -34.8911 -34.8911 -34.8911 -34.6067 -34.6067 -34.6066 -34.6066 -34.6063 -34.6063 -34.6063 -34.6063 -34.6000 -34.6000 -34.6000 -34.6000 -34.5998 -34.5998 -34.5998 -34.5998 -27.5465 -27.5465 -27.5456 -27.5456 -27.5432 -27.5432 -27.5424 -27.5424 -10.3887 -10.3887 -10.3848 -10.3848 -10.3739 -10.3739 -10.3694 -10.3694 -9.3968 -9.3968 -9.3803 -9.3803 -9.3681 -9.3681 -9.3567 -9.3567 -9.3251 -9.3251 -9.3148 -9.3148 -9.3004 -9.3004 -9.2837 -9.2837 -9.2300 -9.2300 -9.2095 -9.2095 -9.1881 -9.1881 -9.1799 -9.1799 -9.1461 -9.1461 -9.1360 -9.1360 -9.1091 -9.1091 -9.1043 -9.1043 -6.7372 -6.7372 -6.7359 -6.7359 -6.7339 -6.7339 -6.7313 -6.7313 -6.7108 -6.7108 -6.7085 -6.7085 -6.7074 -6.7074 -6.7054 -6.7054 -6.6948 -6.6948 -6.6928 -6.6928 -6.6895 -6.6895 -6.6888 -6.6888 -0.0032 -0.0032 0.0990 0.0990 0.2018 0.2018 0.2247 0.2247 4.4502 4.4502 4.5794 4.5794 4.8682 4.8682 4.9804 4.9804 6.0623 6.0623 6.5411 6.5411 6.6947 6.6947 6.8454 6.8454 7.1277 7.1277 7.2050 7.2050 7.5123 7.5123 7.7137 7.7137 8.6412 8.6412 8.9389 8.9389 9.3157 9.3157 9.4371 9.4371 9.5689 9.5689 9.7515 9.7515 10.2092 10.2092 10.3648 10.3648 10.7942 10.7942 11.3663 11.3663 11.5333 11.5333 11.8391 11.8392 11.9240 11.9240 12.0188 12.0188 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5525 ev ! total energy = -1328.18619089 Ry Harris-Foulkes estimate = -1328.18619089 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -691.53134202 Ry hartree contribution = 387.21922999 Ry xc contribution = -273.21030155 Ry ewald contribution = -750.66355724 Ry smearing contrib. (-TS) = -0.00022007 Ry convergence has been achieved in 9 iterations Writing output data file SrMgPb.save init_run : 4.97s CPU 5.18s WALL ( 1 calls) electrons : 196.05s CPU 198.86s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.33s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 172.74s CPU 173.81s WALL ( 10 calls) sum_band : 21.40s CPU 22.36s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 1.68s CPU 2.46s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 252 calls) cegterg : 168.40s CPU 169.43s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.29s WALL ( 120 calls) addusdens : 1.03s CPU 1.82s WALL ( 10 calls) Called by *egterg: h_psi : 102.64s CPU 103.53s WALL ( 639 calls) s_psi : 6.46s CPU 6.44s WALL ( 639 calls) g_psi : 0.13s CPU 0.11s WALL ( 507 calls) cdiaghg : 45.04s CPU 45.31s WALL ( 615 calls) cegterg:over : 7.22s CPU 7.18s WALL ( 507 calls) cegterg:upda : 4.86s CPU 4.84s WALL ( 507 calls) cegterg:last : 1.76s CPU 1.74s WALL ( 120 calls) cdiaghg:chol : 1.67s CPU 1.75s WALL ( 615 calls) cdiaghg:inve : 1.39s CPU 1.44s WALL ( 615 calls) cdiaghg:para : 3.04s CPU 3.18s WALL ( 1230 calls) Called by h_psi: h_psi:vloc : 91.01s CPU 91.84s WALL ( 639 calls) h_psi:vnl : 11.45s CPU 11.50s WALL ( 639 calls) add_vuspsi : 5.55s CPU 5.55s WALL ( 639 calls) General routines calbec : 8.02s CPU 8.08s WALL ( 759 calls) fft : 0.40s CPU 0.40s WALL ( 304 calls) ffts : 0.07s CPU 0.08s WALL ( 80 calls) fftw : 103.97s CPU 104.89s WALL ( 259284 calls) interpolate : 0.18s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 73.93s CPU 74.35s WALL ( 259668 calls) PWSCF : 3m33.18s CPU 3m38.84s WALL This run was terminated on: 7:21:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=