Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:24 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 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 50 21 6 3285 900 131 Max 51 22 7 3293 926 140 Sum 3633 1535 435 236791 65591 9793 bravais-lattice index = 14 lattice parameter (alat) = 8.1990 a.u. unit-cell volume = 1556.2160 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 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)= 8.198954 celldm(2)= 1.572199 celldm(3)= 1.883905 celldm(4)= -0.244631 celldm(5)= -0.141765 celldm(6)= -0.077067 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.121165 1.567523 0.000000 ) a(3) = ( -0.267072 -0.482879 1.801277 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.077297 0.168990 ) b(2) = ( 0.000000 0.637949 0.171019 ) b(3) = ( 0.000000 0.000000 0.555162 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1850539), wk = 0.0333333 k( 3) = ( 0.0000000 0.1594873 0.0427547), wk = 0.0333333 k( 4) = ( 0.0000000 0.1594873 0.2278086), wk = 0.0333333 k( 5) = ( 0.0000000 0.1594873 -0.1422992), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3189745 -0.0855095), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3189745 0.0995444), wk = 0.0333333 k( 8) = ( 0.2000000 0.0154594 0.0337979), wk = 0.0333333 k( 9) = ( 0.2000000 0.0154594 0.2188518), wk = 0.0333333 k( 10) = ( 0.2000000 0.0154594 -0.1512560), wk = 0.0333333 k( 11) = ( 0.2000000 0.1749467 0.0765527), wk = 0.0333333 k( 12) = ( 0.2000000 0.1749467 0.2616065), wk = 0.0333333 k( 13) = ( 0.2000000 0.1749467 -0.1085012), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3035152 -0.0517115), wk = 0.0333333 k( 15) = ( 0.2000000 -0.3035152 0.1333424), wk = 0.0333333 k( 16) = ( 0.2000000 -0.3035152 -0.2367654), wk = 0.0333333 k( 17) = ( 0.2000000 -0.1440279 -0.0089568), wk = 0.0333333 k( 18) = ( 0.2000000 -0.1440279 0.1760971), wk = 0.0333333 k( 19) = ( 0.2000000 -0.1440279 -0.1940107), wk = 0.0333333 k( 20) = ( 0.4000000 0.0309188 0.0675959), wk = 0.0333333 k( 21) = ( 0.4000000 0.0309188 0.2526497), wk = 0.0333333 k( 22) = ( 0.4000000 0.0309188 -0.1174580), wk = 0.0333333 k( 23) = ( 0.4000000 0.1904061 0.1103506), wk = 0.0333333 k( 24) = ( 0.4000000 0.1904061 0.2954045), wk = 0.0333333 k( 25) = ( 0.4000000 0.1904061 -0.0747033), wk = 0.0333333 k( 26) = ( 0.4000000 -0.2880558 -0.0179136), wk = 0.0333333 k( 27) = ( 0.4000000 -0.2880558 0.1671403), wk = 0.0333333 k( 28) = ( 0.4000000 -0.2880558 -0.2029675), wk = 0.0333333 k( 29) = ( 0.4000000 -0.1285685 0.0248411), wk = 0.0333333 k( 30) = ( 0.4000000 -0.1285685 0.2098950), wk = 0.0333333 k( 31) = ( 0.4000000 -0.1285685 -0.1602128), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 236791 G-vectors FFT dimensions: ( 60, 90, 108) Smooth grid: 65591 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 244, 76) NL pseudopotentials 0.57 Mb ( 122, 306) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3292) G-vector shells 0.03 Mb ( 3292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 244, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.71 Mb ( 306, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 63.99972, renormalised to 64.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.2 secs total energy = -314.63608078 Ry Harris-Foulkes estimate = -314.95687703 Ry estimated scf accuracy < 0.46342190 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.7 secs total energy = -314.59554813 Ry Harris-Foulkes estimate = -315.06566184 Ry estimated scf accuracy < 1.08960344 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 40.3 secs total energy = -314.81243415 Ry Harris-Foulkes estimate = -314.84681652 Ry estimated scf accuracy < 0.08155128 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.2 total cpu time spent up to now is 48.3 secs total energy = -314.83035724 Ry Harris-Foulkes estimate = -314.83806048 Ry estimated scf accuracy < 0.01755299 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 2.3 total cpu time spent up to now is 56.2 secs total energy = -314.83367270 Ry Harris-Foulkes estimate = -314.83398372 Ry estimated scf accuracy < 0.00058785 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-07, avg # of iterations = 4.8 total cpu time spent up to now is 67.0 secs total energy = -314.83386306 Ry Harris-Foulkes estimate = -314.83391895 Ry estimated scf accuracy < 0.00011429 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -314.83389298 Ry Harris-Foulkes estimate = -314.83389706 Ry estimated scf accuracy < 0.00000917 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 83.2 secs total energy = -314.83389510 Ry Harris-Foulkes estimate = -314.83389580 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 91.1 secs total energy = -314.83389551 Ry Harris-Foulkes estimate = -314.83389560 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 98.8 secs total energy = -314.83389557 Ry Harris-Foulkes estimate = -314.83389557 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.3 total cpu time spent up to now is 108.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8173 PWs) bands (ev): -14.8220 -14.8220 -14.6546 -14.6546 -12.6272 -12.6272 -12.6252 -12.6252 -11.3188 -11.3188 -10.9411 -10.9411 -9.1658 -9.1658 -8.6572 -8.6572 -3.8283 -3.8283 -3.4126 -3.4126 -3.3353 -3.3353 -2.5783 -2.5783 -2.1046 -2.1046 -1.9211 -1.9211 -1.2898 -1.2898 -0.7900 -0.7900 -0.6518 -0.6518 -0.1256 -0.1256 0.1402 0.1402 0.4376 0.4376 0.4970 0.4970 0.5054 0.5054 0.7420 0.7420 0.8957 0.8957 0.9245 0.9245 1.2071 1.2071 1.3557 1.3557 1.4836 1.4836 2.1551 2.1551 2.2142 2.2142 2.7137 2.7137 3.4080 3.4080 5.1588 5.1588 5.4770 5.4770 5.9366 5.9366 6.2091 6.2091 6.4955 6.4955 8.1264 8.1264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1851 ( 8169 PWs) bands (ev): -14.7812 -14.7812 -14.6963 -14.6963 -12.6643 -12.6643 -12.5952 -12.5952 -11.3323 -11.3323 -10.9361 -10.9361 -9.0338 -9.0338 -8.7475 -8.7475 -3.8690 -3.8690 -3.4960 -3.4960 -3.3074 -3.3074 -2.7633 -2.7633 -2.0632 -2.0632 -1.8117 -1.8117 -1.4766 -1.4766 -0.6795 -0.6795 -0.4390 -0.4390 -0.1492 -0.1492 0.1600 0.1600 0.3475 0.3475 0.4990 0.4990 0.6149 0.6149 0.7512 0.7512 0.8608 0.8608 1.0972 1.0972 1.2737 1.2737 1.4745 1.4745 1.5058 1.5058 2.0211 2.0211 2.1743 2.1743 2.6643 2.6643 3.3887 3.3887 5.2962 5.2962 5.5891 5.5891 5.6738 5.6738 6.0791 6.0791 6.2106 6.2106 8.3204 8.3204 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 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 0.1595 0.0428 ( 8200 PWs) bands (ev): -14.7958 -14.7958 -14.6759 -14.6759 -12.6720 -12.6720 -12.5998 -12.5998 -11.3338 -11.3338 -10.9282 -10.9282 -9.0825 -9.0825 -8.7062 -8.7062 -3.8332 -3.8332 -3.5028 -3.5028 -3.2457 -3.2457 -2.6889 -2.6889 -2.1009 -2.1009 -1.9093 -1.9093 -1.3762 -1.3762 -0.6841 -0.6841 -0.5198 -0.5198 -0.2024 -0.2024 0.2214 0.2214 0.3571 0.3571 0.4148 0.4148 0.5841 0.5841 0.7086 0.7086 0.8612 0.8612 0.9795 0.9795 1.2907 1.2907 1.3651 1.3651 1.5795 1.5795 2.0909 2.0909 2.2254 2.2254 2.7450 2.7450 3.3940 3.3940 5.1013 5.1013 5.4924 5.4924 5.8898 5.8898 5.9971 5.9971 6.4177 6.4177 8.3259 8.3259 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 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 0.1595 0.2278 ( 8198 PWs) bands (ev): -14.7450 -14.7450 -14.7258 -14.7258 -12.7155 -12.7155 -12.5616 -12.5616 -11.3635 -11.3635 -10.9052 -10.9052 -8.9543 -8.9543 -8.7966 -8.7966 -3.8743 -3.8743 -3.5019 -3.5019 -3.2931 -3.2931 -2.8650 -2.8650 -2.1361 -2.1361 -1.7671 -1.7671 -1.4689 -1.4689 -0.5341 -0.5341 -0.3881 -0.3881 -0.1868 -0.1868 0.0898 0.0898 0.3323 0.3323 0.4027 0.4027 0.6078 0.6078 0.7149 0.7149 1.0202 1.0202 1.1385 1.1385 1.3300 1.3300 1.4338 1.4338 1.6035 1.6035 1.9862 1.9862 2.1848 2.1848 2.7039 2.7039 3.3760 3.3760 5.2779 5.2779 5.4751 5.4751 5.6256 5.6256 5.9501 5.9501 6.1051 6.1051 8.4668 8.4668 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 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 0.1595-0.1423 ( 8192 PWs) bands (ev): -14.7907 -14.7907 -14.6780 -14.6780 -12.7028 -12.7028 -12.5744 -12.5744 -11.3597 -11.3597 -10.9169 -10.9169 -9.0274 -9.0274 -8.7097 -8.7097 -3.8307 -3.8307 -3.5485 -3.5485 -3.3730 -3.3730 -2.7964 -2.7964 -2.1734 -2.1734 -1.7761 -1.7761 -1.3188 -1.3188 -0.6865 -0.6865 -0.4149 -0.4149 -0.0564 -0.0564 0.1660 0.1660 0.2606 0.2606 0.5073 0.5073 0.5958 0.5958 0.6565 0.6565 0.8960 0.8960 1.0034 1.0034 1.3895 1.3895 1.4738 1.4738 1.6086 1.6086 2.0805 2.0805 2.1838 2.1838 2.6858 2.6858 3.3647 3.3647 5.1756 5.1756 5.3797 5.3797 5.6024 5.6024 5.9775 5.9775 6.3056 6.3056 8.4389 8.4390 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 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 = 0.0000-0.3190-0.0855 ( 8198 PWs) bands (ev): -14.7456 -14.7456 -14.7212 -14.7212 -12.6966 -12.6966 -12.5946 -12.5946 -11.3482 -11.3482 -10.9152 -10.9152 -8.9628 -8.9628 -8.7923 -8.7923 -3.8427 -3.8427 -3.5488 -3.5488 -3.1975 -3.1975 -2.7774 -2.7774 -2.1367 -2.1367 -1.8303 -1.8303 -1.4964 -1.4964 -0.6354 -0.6354 -0.2945 -0.2945 -0.2517 -0.2517 0.1242 0.1242 0.3271 0.3271 0.5123 0.5123 0.5643 0.5643 0.7112 0.7112 0.7547 0.7547 1.0630 1.0630 1.3325 1.3325 1.4754 1.4754 1.5857 1.5857 2.0572 2.0572 2.2084 2.2084 2.7700 2.7700 3.3953 3.3953 5.1783 5.1783 5.3442 5.3442 5.7058 5.7058 5.9519 5.9519 6.3681 6.3681 8.4247 8.4247 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 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 = 0.0000-0.3190 0.0995 ( 8206 PWs) bands (ev): -14.7692 -14.7692 -14.6928 -14.6928 -12.7409 -12.7409 -12.5541 -12.5541 -11.3875 -11.3875 -10.8890 -10.8890 -8.9610 -8.9610 -8.7456 -8.7456 -3.8354 -3.8354 -3.5720 -3.5720 -3.3530 -3.3530 -2.8713 -2.8713 -2.2430 -2.2430 -1.7228 -1.7228 -1.3423 -1.3423 -0.5946 -0.5946 -0.3373 -0.3373 -0.0173 -0.0173 0.1025 0.1025 0.2101 0.2101 0.2931 0.2931 0.6268 0.6268 0.7543 0.7543 0.9438 0.9438 1.1365 1.1365 1.4076 1.4076 1.5332 1.5332 1.5712 1.5712 2.0645 2.0645 2.1913 2.1913 2.7238 2.7238 3.3743 3.3743 5.1252 5.1252 5.3165 5.3165 5.4797 5.4797 5.8500 5.8500 6.2664 6.2664 8.5357 8.5357 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 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 0.0155 0.0338 ( 8188 PWs) bands (ev): -14.7890 -14.7890 -14.6482 -14.6482 -12.6255 -12.6255 -12.6065 -12.6065 -11.2846 -11.2846 -10.9573 -10.9573 -9.1650 -9.1650 -8.6796 -8.6796 -3.8262 -3.8262 -3.4666 -3.4666 -3.3637 -3.3637 -2.6408 -2.6408 -2.2695 -2.2695 -1.9542 -1.9542 -1.5940 -1.5940 -0.7623 -0.7623 -0.5683 -0.5683 -0.0499 -0.0499 0.1996 0.1996 0.2745 0.2745 0.3890 0.3890 0.4231 0.4231 0.6797 0.6797 0.8641 0.8641 0.9570 0.9570 1.2065 1.2065 1.3493 1.3493 1.6659 1.6659 2.1988 2.1988 2.4638 2.4638 2.7709 2.7709 3.2282 3.2282 5.2032 5.2032 5.4408 5.4408 5.8958 5.8958 6.0994 6.0994 6.4414 6.4414 8.5008 8.5008 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 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 0.0155 0.2189 ( 8174 PWs) bands (ev): -14.7379 -14.7379 -14.6997 -14.6997 -12.6550 -12.6550 -12.5844 -12.5844 -11.2920 -11.2920 -10.9622 -10.9622 -9.0179 -9.0179 -8.7807 -8.7807 -3.8541 -3.8541 -3.5025 -3.5025 -3.3696 -3.3696 -2.8543 -2.8543 -2.2134 -2.2134 -1.9030 -1.9030 -1.7003 -1.7003 -0.6067 -0.6067 -0.4510 -0.4510 -0.0747 -0.0747 0.0995 0.0995 0.2216 0.2216 0.4766 0.4766 0.6304 0.6304 0.7185 0.7185 0.8121 0.8121 0.9530 0.9530 1.3554 1.3554 1.4660 1.4660 1.7050 1.7050 2.0463 2.0463 2.4130 2.4130 2.7484 2.7484 3.2290 3.2290 5.2603 5.2603 5.5176 5.5176 5.6726 5.6726 6.0135 6.0135 6.1800 6.1800 8.5574 8.5574 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 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 0.0155-0.1513 ( 8200 PWs) bands (ev): -14.7735 -14.7735 -14.6623 -14.6623 -12.6470 -12.6470 -12.5926 -12.5926 -11.2993 -11.2993 -10.9523 -10.9523 -9.0944 -9.0944 -8.7062 -8.7062 -3.8570 -3.8570 -3.5774 -3.5774 -3.3387 -3.3387 -2.7638 -2.7638 -2.2938 -2.2938 -1.8492 -1.8492 -1.5953 -1.5953 -0.5865 -0.5865 -0.4417 -0.4417 -0.2641 -0.2641 0.0099 0.0099 0.3194 0.3194 0.4402 0.4402 0.5701 0.5701 0.6771 0.6771 0.8419 0.8419 1.0166 1.0166 1.3469 1.3469 1.4197 1.4197 1.7028 1.7028 2.1680 2.1680 2.4067 2.4067 2.7386 2.7386 3.2147 3.2147 5.3141 5.3141 5.5746 5.5746 5.6925 5.6925 6.0188 6.0188 6.1036 6.1036 8.5126 8.5126 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 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 0.1749 0.0766 ( 8179 PWs) bands (ev): -14.7587 -14.7587 -14.6752 -14.6752 -12.6596 -12.6596 -12.5862 -12.5862 -11.2955 -11.2955 -10.9416 -10.9416 -9.0897 -9.0897 -8.7588 -8.7588 -3.8212 -3.8212 -3.4649 -3.4649 -3.2762 -3.2762 -2.6733 -2.6733 -2.2023 -2.2023 -1.8937 -1.8937 -1.7215 -1.7215 -0.7535 -0.7535 -0.5455 -0.5455 -0.0747 -0.0747 0.1588 0.1588 0.2291 0.2291 0.3774 0.3774 0.4397 0.4397 0.6148 0.6148 0.8089 0.8089 0.9719 0.9719 1.1912 1.1912 1.3957 1.3957 1.7324 1.7324 2.1278 2.1278 2.4195 2.4195 2.7657 2.7657 3.1725 3.1725 5.2529 5.2529 5.7409 5.7409 5.8923 5.8923 6.1530 6.1530 6.4198 6.4198 8.7825 8.7825 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 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 0.1749 0.2616 ( 8190 PWs) bands (ev): -14.7354 -14.7354 -14.6963 -14.6963 -12.6917 -12.6917 -12.5601 -12.5601 -11.3173 -11.3173 -10.9315 -10.9315 -8.9890 -8.9890 -8.8165 -8.8165 -3.8448 -3.8448 -3.5205 -3.5205 -3.3019 -3.3019 -2.8215 -2.8215 -2.2824 -2.2824 -1.7789 -1.7789 -1.6041 -1.6041 -0.5686 -0.5686 -0.4146 -0.4146 -0.3016 -0.3016 -0.0948 -0.0948 0.1981 0.1981 0.4862 0.4862 0.5703 0.5703 0.7029 0.7029 0.7600 0.7600 1.0054 1.0054 1.3035 1.3035 1.4319 1.4319 1.7541 1.7541 2.1480 2.1480 2.3981 2.3981 2.7431 2.7431 3.1670 3.1670 5.3413 5.3413 5.6416 5.6416 5.8602 5.8602 6.0518 6.0518 6.1287 6.1287 8.6797 8.6797 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 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 0.1749-0.1085 ( 8197 PWs) bands (ev): -14.7716 -14.7716 -14.6584 -14.6584 -12.6674 -12.6674 -12.5847 -12.5847 -11.3196 -11.3196 -10.9320 -10.9320 -9.0862 -9.0862 -8.7080 -8.7080 -3.8313 -3.8313 -3.5757 -3.5757 -3.3480 -3.3480 -2.7278 -2.7278 -2.2960 -2.2960 -1.7762 -1.7762 -1.5745 -1.5745 -0.7272 -0.7272 -0.4524 -0.4524 -0.1747 -0.1747 -0.0853 -0.0853 0.2811 0.2811 0.5020 0.5020 0.5525 0.5525 0.6497 0.6497 0.8286 0.8286 1.0269 1.0269 1.2096 1.2096 1.4702 1.4702 1.7401 1.7401 2.1661 2.1661 2.3714 2.3714 2.7271 2.7271 3.1514 3.1514 5.2923 5.2923 5.6164 5.6164 5.7516 5.7516 6.0417 6.0417 6.3601 6.3601 8.6482 8.6482 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 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 = 0.2000-0.3035-0.0517 ( 8212 PWs) bands (ev): -14.7331 -14.7331 -14.6955 -14.6955 -12.6739 -12.6739 -12.5888 -12.5888 -11.3089 -11.3089 -10.9325 -10.9325 -9.0078 -9.0078 -8.8043 -8.8043 -3.8219 -3.8219 -3.5484 -3.5484 -3.2247 -3.2247 -2.7467 -2.7467 -2.2744 -2.2744 -1.9494 -1.9494 -1.6512 -1.6512 -0.6462 -0.6462 -0.3425 -0.3425 -0.1848 -0.1848 0.0328 0.0328 0.2502 0.2502 0.3851 0.3851 0.5290 0.5290 0.6352 0.6352 0.7573 0.7573 0.9135 0.9135 1.3050 1.3050 1.4584 1.4584 1.6990 1.6990 2.2085 2.2085 2.4302 2.4302 2.7724 2.7724 3.2044 3.2044 5.2278 5.2278 5.5758 5.5758 5.8520 5.8520 5.9744 5.9744 6.3250 6.3250 8.6143 8.6144 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 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 = 0.2000-0.3035 0.1333 ( 8199 PWs) bands (ev): -14.7509 -14.7509 -14.6733 -14.6733 -12.7181 -12.7181 -12.5496 -12.5496 -11.3381 -11.3381 -10.9185 -10.9185 -9.0075 -9.0075 -8.7517 -8.7517 -3.8200 -3.8200 -3.5890 -3.5890 -3.3438 -3.3438 -2.8560 -2.8560 -2.3570 -2.3570 -1.8485 -1.8485 -1.5580 -1.5580 -0.5612 -0.5612 -0.3085 -0.3085 -0.1690 -0.1690 0.0261 0.0261 0.2355 0.2355 0.3636 0.3636 0.5376 0.5376 0.6228 0.6228 0.7832 0.7832 1.1395 1.1395 1.3654 1.3654 1.4322 1.4322 1.7051 1.7051 2.2251 2.2251 2.3878 2.3878 2.7436 2.7436 3.1939 3.1939 5.2794 5.2794 5.4454 5.4454 5.5878 5.5878 5.9373 5.9373 6.2500 6.2500 8.5904 8.5904 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 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 = 0.2000-0.3035-0.2368 ( 8197 PWs) bands (ev): -14.7390 -14.7390 -14.6861 -14.6861 -12.7031 -12.7031 -12.5645 -12.5645 -11.3455 -11.3455 -10.9089 -10.9089 -9.0072 -9.0072 -8.7512 -8.7512 -3.8426 -3.8426 -3.5602 -3.5602 -3.3674 -3.3674 -2.8333 -2.8333 -2.3058 -2.3058 -1.8820 -1.8820 -1.6589 -1.6589 -0.7045 -0.7045 -0.2815 -0.2815 -0.1141 -0.1141 0.1837 0.1837 0.2498 0.2498 0.3613 0.3613 0.5864 0.5864 0.6463 0.6463 0.8769 0.8769 1.0621 1.0621 1.3377 1.3377 1.5272 1.5272 1.6933 1.6933 2.0660 2.0660 2.3728 2.3728 2.7466 2.7466 3.1955 3.1955 5.2510 5.2510 5.4511 5.4511 5.6111 5.6111 5.8974 5.8974 6.2889 6.2889 8.6173 8.6174 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 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 = 0.2000-0.1440-0.0090 ( 8192 PWs) bands (ev): -14.7759 -14.7759 -14.6560 -14.6560 -12.6479 -12.6479 -12.6011 -12.6011 -11.2984 -11.2984 -10.9481 -10.9481 -9.1067 -9.1067 -8.7009 -8.7009 -3.8211 -3.8211 -3.5808 -3.5808 -3.2873 -3.2873 -2.7221 -2.7221 -2.3378 -2.3378 -1.9638 -1.9638 -1.5548 -1.5548 -0.6478 -0.6478 -0.4301 -0.4301 -0.1268 -0.1268 0.0463 0.0463 0.2775 0.2775 0.4081 0.4081 0.5278 0.5278 0.7588 0.7588 0.8205 0.8205 0.8842 0.8842 1.2177 1.2177 1.5160 1.5160 1.6282 1.6282 2.2798 2.2798 2.4736 2.4736 2.7859 2.7859 3.2495 3.2495 5.1494 5.1494 5.2818 5.2818 5.8465 5.8465 5.9368 5.9368 6.3621 6.3621 8.4476 8.4476 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 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 = 0.2000-0.1440 0.1761 ( 8187 PWs) bands (ev): -14.7536 -14.7536 -14.6765 -14.6765 -12.6914 -12.6914 -12.5638 -12.5638 -11.3157 -11.3157 -10.9464 -10.9464 -9.0267 -9.0267 -8.7256 -8.7256 -3.8362 -3.8362 -3.5512 -3.5512 -3.4251 -3.4251 -2.8897 -2.8897 -2.3102 -2.3102 -1.8865 -1.8865 -1.7140 -1.7140 -0.5840 -0.5840 -0.2992 -0.2992 0.0021 0.0021 0.2071 0.2071 0.3074 0.3074 0.4311 0.4311 0.4966 0.4966 0.5970 0.5970 0.8235 0.8235 1.1023 1.1023 1.3531 1.3531 1.5472 1.5472 1.6543 1.6543 2.1405 2.1405 2.4047 2.4047 2.7611 2.7611 3.2437 3.2437 5.1413 5.1413 5.2306 5.2306 5.6345 5.6345 5.8755 5.8755 6.2378 6.2378 8.5046 8.5046 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 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 = 0.2000-0.1440-0.1940 ( 8203 PWs) bands (ev): -14.7400 -14.7400 -14.6909 -14.6909 -12.6898 -12.6898 -12.5651 -12.5651 -11.3278 -11.3278 -10.9268 -10.9268 -9.0155 -9.0155 -8.7492 -8.7492 -3.8666 -3.8666 -3.5616 -3.5616 -3.3540 -3.3540 -2.8835 -2.8835 -2.2810 -2.2810 -1.9327 -1.9327 -1.7159 -1.7159 -0.5387 -0.5387 -0.2853 -0.2853 -0.1278 -0.1278 0.1142 0.1142 0.2765 0.2765 0.4565 0.4565 0.5147 0.5147 0.6602 0.6602 0.9090 0.9090 1.1161 1.1161 1.3546 1.3546 1.5410 1.5410 1.6675 1.6675 2.0900 2.0900 2.3936 2.3936 2.7733 2.7733 3.2468 3.2468 5.2065 5.2065 5.3869 5.3869 5.6084 5.6084 5.8478 5.8478 6.0902 6.0902 8.4992 8.4992 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 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 0.0309 0.0676 ( 8209 PWs) bands (ev): -14.7258 -14.7258 -14.6466 -14.6466 -12.6146 -12.6146 -12.5843 -12.5843 -11.2202 -11.2202 -10.9924 -10.9924 -9.1691 -9.1691 -8.7118 -8.7118 -3.8326 -3.8326 -3.5382 -3.5382 -3.4386 -3.4386 -2.6837 -2.6837 -2.4939 -2.4939 -2.0771 -2.0771 -1.9033 -1.9033 -0.7202 -0.7202 -0.5136 -0.5136 -0.1025 -0.1025 0.0120 0.0120 0.1558 0.1558 0.3517 0.3517 0.4775 0.4775 0.6744 0.6744 0.8512 0.8512 1.0356 1.0356 1.3044 1.3044 1.3565 1.3565 1.6780 1.6780 2.2550 2.2550 2.4752 2.4752 2.7765 2.7765 3.3555 3.3555 5.2178 5.2178 5.4205 5.4205 5.8867 5.8867 5.9464 5.9464 6.3641 6.3641 8.9183 8.9183 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 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 0.0309 0.2526 ( 8212 PWs) bands (ev): -14.7122 -14.7122 -14.6580 -14.6580 -12.6320 -12.6320 -12.5749 -12.5749 -11.2184 -11.2184 -11.0109 -11.0109 -9.0818 -9.0818 -8.7486 -8.7486 -3.8476 -3.8476 -3.5872 -3.5872 -3.4536 -3.4536 -2.8528 -2.8528 -2.5472 -2.5472 -1.9919 -1.9919 -1.8212 -1.8212 -0.5889 -0.5889 -0.4441 -0.4441 -0.2979 -0.2979 -0.1062 -0.1062 0.2377 0.2377 0.3988 0.3988 0.5972 0.5972 0.6454 0.6454 0.8400 0.8400 1.0963 1.0963 1.3469 1.3469 1.4893 1.4893 1.7349 1.7349 2.2099 2.2099 2.4959 2.4959 2.7565 2.7565 3.3372 3.3372 5.1542 5.1542 5.4994 5.4994 5.7455 5.7455 5.9138 5.9138 6.1091 6.1091 8.7059 8.7059 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 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 0.0309-0.1175 ( 8201 PWs) bands (ev): -14.7339 -14.7339 -14.6351 -14.6351 -12.6258 -12.6258 -12.5812 -12.5812 -11.2264 -11.2264 -11.0012 -11.0012 -9.1209 -9.1209 -8.7113 -8.7113 -3.8545 -3.8545 -3.6218 -3.6218 -3.4388 -3.4388 -2.7755 -2.7755 -2.6173 -2.6173 -1.8967 -1.8967 -1.8322 -1.8322 -0.5615 -0.5615 -0.4056 -0.4056 -0.3749 -0.3749 -0.1353 -0.1353 0.1616 0.1616 0.3890 0.3890 0.5575 0.5575 0.6563 0.6563 0.9147 0.9147 1.0277 1.0277 1.3518 1.3518 1.4592 1.4592 1.7556 1.7556 2.2564 2.2564 2.5473 2.5473 2.7340 2.7340 3.3359 3.3359 5.1792 5.1792 5.5490 5.5490 5.7510 5.7510 5.8641 5.8641 6.0995 6.0995 8.7199 8.7199 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 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 0.1904 0.1104 ( 8222 PWs) bands (ev): -14.7084 -14.7084 -14.6613 -14.6613 -12.6271 -12.6271 -12.5794 -12.5794 -11.2267 -11.2267 -10.9793 -10.9793 -9.1257 -9.1257 -8.7815 -8.7815 -3.8049 -3.8049 -3.5346 -3.5346 -3.3354 -3.3354 -2.6592 -2.6592 -2.5040 -2.5040 -2.0664 -2.0664 -1.8775 -1.8775 -0.6731 -0.6731 -0.4998 -0.4998 -0.1596 -0.1596 -0.0458 -0.0458 0.1668 0.1668 0.2272 0.2272 0.4074 0.4074 0.5720 0.5720 0.8363 0.8363 1.0300 1.0300 1.1849 1.1849 1.4600 1.4600 1.7270 1.7270 2.2503 2.2503 2.4089 2.4089 2.7671 2.7671 3.2934 3.2934 5.3844 5.3844 5.7025 5.7025 5.8550 5.8550 6.1518 6.1518 6.3667 6.3667 8.8728 8.8728 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 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 0.1904 0.2954 ( 8204 PWs) bands (ev): -14.7159 -14.7159 -14.6507 -14.6507 -12.6414 -12.6414 -12.5723 -12.5723 -11.2349 -11.2349 -10.9876 -10.9876 -9.0677 -9.0677 -8.7886 -8.7886 -3.8260 -3.8260 -3.5910 -3.5910 -3.3711 -3.3711 -2.7938 -2.7938 -2.5612 -2.5612 -1.9183 -1.9183 -1.8177 -1.8177 -0.5845 -0.5845 -0.3733 -0.3733 -0.3158 -0.3158 -0.2498 -0.2498 0.2056 0.2056 0.3095 0.3095 0.4455 0.4455 0.7647 0.7647 0.8066 0.8066 0.9456 0.9456 1.2411 1.2411 1.5227 1.5227 1.7610 1.7610 2.2357 2.2357 2.4805 2.4805 2.7462 2.7462 3.2825 3.2825 5.3546 5.3546 5.6425 5.6425 5.9159 5.9159 6.0432 6.0432 6.0919 6.0919 8.6965 8.6965 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 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 0.1904-0.0747 ( 8205 PWs) bands (ev): -14.7221 -14.7221 -14.6442 -14.6442 -12.6185 -12.6185 -12.5956 -12.5956 -11.2366 -11.2366 -10.9850 -10.9850 -9.1268 -9.1268 -8.7207 -8.7207 -3.8442 -3.8442 -3.5967 -3.5967 -3.3898 -3.3898 -2.7185 -2.7185 -2.5595 -2.5595 -2.0565 -2.0565 -1.8001 -1.8001 -0.6834 -0.6834 -0.4534 -0.4534 -0.2291 -0.2291 -0.0562 -0.0562 0.1604 0.1604 0.2817 0.2817 0.5254 0.5254 0.7866 0.7866 0.9179 0.9179 1.0065 1.0065 1.2835 1.2835 1.4237 1.4237 1.7421 1.7421 2.2353 2.2353 2.3438 2.3438 2.7124 2.7124 3.2842 3.2842 5.3092 5.3092 5.6980 5.6980 5.7692 5.7692 5.9932 5.9932 6.3217 6.3217 8.6991 8.6991 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 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 = 0.4000-0.2881-0.0179 ( 8214 PWs) bands (ev): -14.7090 -14.7090 -14.6569 -14.6569 -12.6285 -12.6285 -12.5875 -12.5875 -11.2360 -11.2360 -10.9688 -10.9688 -9.0797 -9.0797 -8.8284 -8.8284 -3.7920 -3.7920 -3.5608 -3.5608 -3.2708 -3.2708 -2.6800 -2.6800 -2.5793 -2.5793 -1.9728 -1.9728 -1.8668 -1.8668 -0.6180 -0.6180 -0.4098 -0.4098 -0.2087 -0.2087 -0.0840 -0.0840 0.0738 0.0738 0.2513 0.2513 0.4151 0.4151 0.5386 0.5386 0.7758 0.7758 0.9660 0.9660 1.2520 1.2520 1.4201 1.4201 1.6572 1.6572 2.2665 2.2665 2.5265 2.5265 2.7514 2.7514 3.3242 3.3242 5.2180 5.2180 5.7988 5.7988 6.0790 6.0790 6.1120 6.1120 6.2568 6.2568 8.8355 8.8355 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 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 = 0.4000-0.2881 0.1671 ( 8191 PWs) bands (ev): -14.7092 -14.7092 -14.6535 -14.6535 -12.6562 -12.6562 -12.5667 -12.5667 -11.2471 -11.2471 -10.9742 -10.9742 -9.0827 -9.0827 -8.7638 -8.7638 -3.8239 -3.8239 -3.5985 -3.5985 -3.3464 -3.3464 -2.7887 -2.7887 -2.5481 -2.5481 -2.0010 -2.0010 -1.9235 -1.9235 -0.6440 -0.6440 -0.2774 -0.2774 -0.1924 -0.1924 -0.0408 -0.0408 0.1988 0.1988 0.2604 0.2604 0.4743 0.4743 0.6975 0.6975 0.8209 0.8209 1.0200 1.0200 1.2598 1.2598 1.4378 1.4378 1.6844 1.6844 2.2497 2.2497 2.3613 2.3613 2.7029 2.7029 3.3227 3.3227 5.2578 5.2578 5.6651 5.6651 5.8298 5.8298 6.0266 6.0266 6.3181 6.3181 8.6544 8.6544 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 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 = 0.4000-0.2881-0.2030 ( 8191 PWs) bands (ev): -14.6984 -14.6984 -14.6649 -14.6649 -12.6365 -12.6365 -12.5862 -12.5862 -11.2552 -11.2552 -10.9649 -10.9649 -9.0830 -9.0830 -8.7629 -8.7629 -3.8369 -3.8369 -3.5817 -3.5817 -3.3598 -3.3598 -2.7343 -2.7343 -2.5479 -2.5479 -2.1372 -2.1372 -1.8682 -1.8682 -0.7483 -0.7483 -0.2881 -0.2881 -0.1416 -0.1416 0.0718 0.0718 0.1801 0.1801 0.3255 0.3255 0.4603 0.4603 0.7323 0.7323 0.8114 0.8114 1.0107 1.0107 1.2992 1.2992 1.4387 1.4387 1.7244 1.7244 2.1889 2.1889 2.2901 2.2901 2.6908 2.6908 3.3210 3.3210 5.2543 5.2543 5.6490 5.6490 5.8334 5.8334 6.0365 6.0365 6.3310 6.3310 8.6514 8.6514 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 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 = 0.4000-0.1286 0.0248 ( 8213 PWs) bands (ev): -14.7254 -14.7254 -14.6431 -14.6431 -12.6131 -12.6131 -12.5955 -12.5955 -11.2301 -11.2301 -10.9814 -10.9814 -9.1362 -9.1362 -8.7456 -8.7456 -3.8103 -3.8103 -3.5970 -3.5970 -3.3456 -3.3456 -2.7092 -2.7092 -2.5894 -2.5894 -2.0221 -2.0221 -1.8330 -1.8330 -0.6686 -0.6686 -0.4273 -0.4273 -0.1704 -0.1704 0.0544 0.0544 0.1420 0.1420 0.3277 0.3277 0.4081 0.4081 0.5712 0.5712 0.8138 0.8138 0.9918 0.9918 1.2089 1.2089 1.4439 1.4439 1.7130 1.7130 2.2670 2.2670 2.5290 2.5290 2.7702 2.7702 3.3697 3.3697 5.2368 5.2368 5.4187 5.4187 5.8519 5.8519 6.0567 6.0567 6.2919 6.2919 8.8574 8.8574 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 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 = 0.4000-0.1286 0.2099 ( 8203 PWs) bands (ev): -14.7044 -14.7044 -14.6620 -14.6620 -12.6484 -12.6484 -12.5677 -12.5677 -11.2326 -11.2326 -10.9957 -10.9957 -9.0935 -9.0935 -8.7272 -8.7272 -3.8476 -3.8476 -3.5878 -3.5878 -3.4323 -3.4323 -2.8470 -2.8470 -2.5234 -2.5234 -2.1583 -2.1583 -1.8529 -1.8529 -0.6144 -0.6144 -0.3511 -0.3511 -0.0945 -0.0945 0.0449 0.0449 0.2354 0.2354 0.3078 0.3078 0.4797 0.4797 0.7128 0.7128 0.8664 0.8664 1.1166 1.1166 1.3509 1.3509 1.4224 1.4224 1.7767 1.7767 2.1134 2.1134 2.3855 2.3855 2.7238 2.7238 3.3609 3.3609 5.1992 5.1992 5.4402 5.4402 5.7105 5.7105 5.8828 5.8828 6.2458 6.2458 8.6556 8.6556 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 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 = 0.4000-0.1286-0.1602 ( 8207 PWs) bands (ev): -14.7177 -14.7177 -14.6483 -14.6483 -12.6394 -12.6394 -12.5763 -12.5763 -11.2467 -11.2467 -10.9794 -10.9794 -9.0768 -9.0768 -8.7539 -8.7539 -3.8441 -3.8441 -3.6038 -3.6038 -3.4131 -3.4131 -2.7968 -2.7968 -2.6172 -2.6172 -1.9663 -1.9663 -1.9115 -1.9115 -0.6388 -0.6388 -0.2682 -0.2682 -0.1749 -0.1749 -0.0533 -0.0533 0.2298 0.2298 0.3653 0.3653 0.4508 0.4508 0.6600 0.6600 0.8055 0.8055 1.0874 1.0874 1.2949 1.2949 1.4259 1.4259 1.8024 1.8024 2.1821 2.1821 2.5041 2.5041 2.7199 2.7199 3.3612 3.3612 5.2545 5.2545 5.4727 5.4727 5.7799 5.7799 5.8766 5.8766 6.0766 6.0766 8.6646 8.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4840 ev ! total energy = -314.83389557 Ry Harris-Foulkes estimate = -314.83389557 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -80.04049287 Ry hartree contribution = 69.65352377 Ry xc contribution = -98.70027844 Ry ewald contribution = -205.74664804 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PtxSCl3x2.save init_run : 2.84s CPU 2.99s WALL ( 1 calls) electrons : 100.27s CPU 101.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.25s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 81.36s CPU 82.71s WALL ( 12 calls) sum_band : 16.28s CPU 16.44s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.57s CPU 2.62s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.27s WALL ( 775 calls) cegterg : 77.57s CPU 78.67s WALL ( 372 calls) Called by sum_band: sum_band:bec : 3.73s CPU 3.72s WALL ( 372 calls) addusdens : 2.06s CPU 2.06s WALL ( 12 calls) Called by *egterg: h_psi : 49.79s CPU 50.98s WALL ( 1404 calls) s_psi : 4.74s CPU 4.76s WALL ( 1404 calls) g_psi : 0.06s CPU 0.07s WALL ( 1001 calls) cdiaghg : 17.72s CPU 17.77s WALL ( 1342 calls) cegterg:over : 2.76s CPU 2.77s WALL ( 1001 calls) cegterg:upda : 1.70s CPU 1.74s WALL ( 1001 calls) cegterg:last : 0.76s CPU 0.70s WALL ( 372 calls) cdiaghg:chol : 0.82s CPU 0.79s WALL ( 1342 calls) cdiaghg:inve : 0.49s CPU 0.50s WALL ( 1342 calls) cdiaghg:para : 0.97s CPU 0.99s WALL ( 2684 calls) Called by h_psi: h_psi:vloc : 39.73s CPU 40.70s WALL ( 1404 calls) h_psi:vnl : 9.98s CPU 10.17s WALL ( 1404 calls) add_vuspsi : 5.50s CPU 5.54s WALL ( 1404 calls) General routines calbec : 6.21s CPU 6.34s WALL ( 1776 calls) fft : 0.26s CPU 0.27s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 44.57s CPU 45.70s WALL ( 366876 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 31.26s CPU 32.40s WALL ( 367338 calls) PWSCF : 1m50.21s CPU 1m54.78s WALL This run was terminated on: 9:41:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=