Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:29 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 40 11 5529 1721 263 Max 88 41 12 5538 1749 268 Sum 3163 1473 417 199189 62541 9531 bravais-lattice index = 14 lattice parameter (alat) = 7.3731 a.u. unit-cell volume = 1309.6022 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 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)= 7.373144 celldm(2)= 1.690801 celldm(3)= 1.932363 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 1.690801 0.000000 ) a(3) = ( 0.000000 0.000000 1.932363 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.591436 -0.000000 ) b(3) = ( 0.000000 0.000000 0.517501 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Zr 4.00 91.22400 Zr( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.8454007 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9661814 ) 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 ) ( 0.8454007 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9661814 ) 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 ) ( 0.8454007 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9661814 ) 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 ) ( 0.8454007 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9661814 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1725004), wk = 0.0370370 k( 3) = ( 0.0000000 0.1971452 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1971452 0.1725004), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1725004), wk = 0.0740741 k( 7) = ( 0.1666667 0.1971452 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1971452 0.1725004), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1725004), wk = 0.0740741 k( 11) = ( 0.3333333 0.1971452 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1971452 0.1725004), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1725004), wk = 0.0370370 k( 15) = ( -0.5000000 0.1971452 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1971452 0.1725004), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 199189 G-vectors FFT dimensions: ( 50, 90, 96) Smooth grid: 62541 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 434, 86) NL pseudopotentials 1.11 Mb ( 217, 336) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5532) G-vector shells 0.02 Mb ( 2691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 434, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.88 Mb ( 336, 2, 86) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 71.98844, renormalised to 72.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 11.3 secs total energy = -345.09929366 Ry Harris-Foulkes estimate = -346.91012630 Ry estimated scf accuracy < 2.24935643 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.4 secs total energy = -345.18823264 Ry Harris-Foulkes estimate = -348.88918317 Ry estimated scf accuracy < 9.98371627 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 26.0 secs total energy = -346.44298515 Ry Harris-Foulkes estimate = -346.49958381 Ry estimated scf accuracy < 0.14347313 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 5.4 total cpu time spent up to now is 34.7 secs total energy = -346.54164586 Ry Harris-Foulkes estimate = -346.55185559 Ry estimated scf accuracy < 0.02666327 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.70E-05, avg # of iterations = 8.8 total cpu time spent up to now is 41.9 secs total energy = -346.54340929 Ry Harris-Foulkes estimate = -346.54542602 Ry estimated scf accuracy < 0.00540779 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 9.2 total cpu time spent up to now is 51.3 secs total energy = -346.54494727 Ry Harris-Foulkes estimate = -346.54507255 Ry estimated scf accuracy < 0.00034145 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 4.7 total cpu time spent up to now is 58.1 secs total energy = -346.54507434 Ry Harris-Foulkes estimate = -346.54507859 Ry estimated scf accuracy < 0.00000867 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 5.4 total cpu time spent up to now is 66.8 secs total energy = -346.54508716 Ry Harris-Foulkes estimate = -346.54508817 Ry estimated scf accuracy < 0.00000282 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.9 total cpu time spent up to now is 71.4 secs total energy = -346.54508744 Ry Harris-Foulkes estimate = -346.54508752 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 5.0 total cpu time spent up to now is 79.5 secs total energy = -346.54508762 Ry Harris-Foulkes estimate = -346.54508768 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 1.4 total cpu time spent up to now is 83.7 secs total energy = -346.54508762 Ry Harris-Foulkes estimate = -346.54508763 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-11, avg # of iterations = 4.9 total cpu time spent up to now is 91.1 secs total energy = -346.54508764 Ry Harris-Foulkes estimate = -346.54508764 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 95.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7817 PWs) bands (ev): 1.6657 1.6657 3.5325 3.5325 3.6997 3.6997 3.7784 3.7784 6.3875 6.3875 6.4784 6.4784 6.8487 6.8487 6.9069 6.9069 7.0877 7.0877 7.1404 7.1404 7.3847 7.3847 7.4452 7.4452 7.6930 7.6930 7.7431 7.7431 7.7865 7.7865 8.2208 8.2208 8.4158 8.4158 8.5591 8.5591 8.8390 8.8390 9.1770 9.1770 9.2896 9.2896 9.3880 9.3880 9.5606 9.5606 9.6796 9.6796 10.1157 10.1157 10.3643 10.3643 10.5959 10.5959 10.7958 10.7958 11.3899 11.3899 11.4073 11.4073 11.8665 11.8665 12.0400 12.0400 12.3191 12.3191 12.5795 12.5795 12.6452 12.6452 12.7174 12.7174 13.4893 13.4893 13.8441 13.8441 14.1105 14.1105 14.4528 14.4528 14.4837 14.4837 14.6267 14.6267 14.6572 14.6572 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 0.0000 0.0000 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 0.1725 ( 7814 PWs) bands (ev): 1.9686 1.9686 2.7560 2.7560 3.8592 3.8592 3.9562 3.9562 6.5001 6.5001 6.6357 6.6357 6.7789 6.7789 6.9641 6.9641 6.9683 6.9683 7.1337 7.1337 7.4220 7.4220 7.5554 7.5554 7.6202 7.6202 7.7420 7.7420 8.0053 8.0053 8.2697 8.2697 8.4446 8.4446 8.5183 8.5183 8.7066 8.7066 8.9109 8.9109 9.3990 9.3990 9.4716 9.4716 9.6837 9.6837 9.8692 9.8692 9.9462 9.9462 10.1951 10.1951 10.4771 10.4771 10.7870 10.7870 10.8758 10.8758 11.4778 11.4778 12.0324 12.0324 12.2136 12.2136 12.3501 12.3501 12.4612 12.4612 12.7030 12.7030 12.9784 12.9784 13.0712 13.0712 13.7602 13.7602 13.8399 13.8399 14.4851 14.4851 14.6743 14.6743 14.7193 14.7193 15.0248 15.0248 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 0.9974 0.9974 0.2946 0.2946 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 0.1971-0.0000 ( 7798 PWs) bands (ev): 2.0473 2.0473 2.9628 2.9628 3.7957 3.7957 3.8308 3.8308 6.0693 6.0693 6.1197 6.1197 6.8056 6.8056 6.9094 6.9094 6.9737 6.9737 7.1242 7.1242 7.4426 7.4426 7.5555 7.5555 7.6270 7.6270 7.7379 7.7379 8.0363 8.0363 8.1471 8.1471 8.5512 8.5512 8.6419 8.6419 9.1337 9.1337 9.1992 9.1992 9.3997 9.3997 9.5476 9.5476 9.7622 9.7622 9.9297 9.9297 10.0445 10.0445 10.2859 10.2859 10.4649 10.4649 11.0756 11.0756 11.2812 11.2812 11.4136 11.4136 11.7784 11.7784 11.8812 11.8812 12.0842 12.0842 12.2856 12.2856 12.7995 12.7995 13.1026 13.1026 13.3865 13.3865 13.7843 13.7843 13.8890 13.8890 14.1440 14.1440 14.4334 14.4334 15.1937 15.1937 15.4424 15.4425 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 0.0398 0.0398 0.0000 0.0000 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 0.1971 0.1725 ( 7829 PWs) bands (ev): 2.3107 2.3107 2.8701 2.8701 3.4918 3.4918 3.7564 3.7564 6.2130 6.2130 6.3342 6.3342 6.5709 6.5709 6.7251 6.7251 7.0608 7.0608 7.1227 7.1227 7.4861 7.4861 7.5800 7.5800 7.6362 7.6362 7.7118 7.7118 8.1816 8.1816 8.2915 8.2915 8.6190 8.6190 8.7533 8.7533 8.9996 8.9996 9.1827 9.1827 9.3492 9.3492 9.5201 9.5201 9.7572 9.7572 9.9552 9.9552 10.1455 10.1455 10.3878 10.3878 10.5626 10.5626 10.6943 10.6943 11.1076 11.1076 11.4281 11.4281 11.6464 11.6464 11.7214 11.7214 12.4184 12.4184 12.6012 12.6012 12.8083 12.8083 12.8974 12.8974 13.0674 13.0674 13.2940 13.2940 14.2373 14.2373 14.6102 14.6102 14.7301 14.7301 14.7443 14.7443 15.4608 15.4608 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 0.3553 0.3553 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 = 0.1667-0.0000-0.0000 ( 7813 PWs) bands (ev): 1.9602 1.9602 3.6691 3.6691 3.8070 3.8070 3.8389 3.8389 6.2203 6.2203 6.6063 6.6063 6.8728 6.8728 6.9615 6.9615 7.1666 7.1666 7.3075 7.3075 7.3678 7.3678 7.5909 7.5909 7.6669 7.6669 7.8397 7.8397 7.8871 7.8871 8.3120 8.3120 8.3593 8.3593 8.5780 8.5780 8.8739 8.8739 8.9286 8.9286 9.2480 9.2480 9.3742 9.3742 9.5477 9.5477 9.7677 9.7677 9.9314 9.9314 10.0840 10.0840 10.5328 10.5328 10.9735 10.9735 11.2059 11.2059 11.2915 11.2915 11.3945 11.3945 12.0499 12.0499 12.1361 12.1361 12.2907 12.2907 12.3312 12.3312 12.6004 12.6004 13.8042 13.8042 13.9065 13.9065 13.9589 13.9589 14.2602 14.2602 14.4775 14.4775 14.7828 14.7828 15.0944 15.0944 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 0.0000 0.0000 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 = 0.1667-0.0000 0.1725 ( 7810 PWs) bands (ev): 2.2445 2.2445 2.9740 2.9740 3.9044 3.9044 4.0226 4.0226 6.4300 6.4300 6.7505 6.7505 6.8472 6.8472 6.9392 6.9392 7.0920 7.0920 7.1766 7.1766 7.4480 7.4480 7.5678 7.5678 7.6609 7.6609 7.9060 7.9060 8.0533 8.0533 8.2786 8.2786 8.3856 8.3856 8.4821 8.4821 8.7294 8.7294 8.8446 8.8446 9.1433 9.1433 9.4572 9.4572 9.5032 9.5032 9.6787 9.6787 10.1967 10.1967 10.3496 10.3496 10.5246 10.5246 10.7182 10.7182 10.8063 10.8063 11.3798 11.3798 11.6198 11.6198 11.8591 11.8591 12.0860 12.0860 12.2618 12.2618 12.5523 12.5523 12.6701 12.6701 13.4732 13.4732 13.5552 13.5552 14.2477 14.2477 14.4762 14.4762 14.6048 14.6048 14.7104 14.7104 15.0408 15.0408 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 0.0000 0.0000 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 = 0.1667 0.1971-0.0000 ( 7806 PWs) bands (ev): 2.3098 2.3098 3.1303 3.1303 3.8920 3.8920 3.9280 3.9280 6.2069 6.2069 6.2725 6.2725 6.6068 6.6068 6.8464 6.8464 7.1414 7.1414 7.2202 7.2202 7.5715 7.5715 7.6425 7.6425 7.7363 7.7363 7.8291 7.8291 7.9987 7.9987 8.1434 8.1434 8.5301 8.5301 8.6473 8.6473 8.9378 8.9378 9.0784 9.0784 9.2187 9.2187 9.4071 9.4071 9.6307 9.6307 9.7462 9.7462 10.0467 10.0467 10.2641 10.2641 10.5271 10.5271 10.9074 10.9074 11.2161 11.2161 11.3810 11.3810 11.6209 11.6209 11.8693 11.8693 12.0933 12.0933 12.1733 12.1733 12.6741 12.6741 12.7970 12.7970 13.4486 13.4486 13.5609 13.5609 14.0304 14.0304 14.1155 14.1155 14.5428 14.5428 15.1901 15.1901 15.3327 15.3328 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 0.0000 0.0000 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 = 0.1667 0.1971 0.1725 ( 7828 PWs) bands (ev): 2.5533 2.5533 3.0564 3.0564 3.6237 3.6237 3.8540 3.8540 6.3358 6.3358 6.4483 6.4483 6.6172 6.6172 6.7313 6.7313 7.1066 7.1066 7.2088 7.2088 7.5465 7.5465 7.5852 7.5852 7.7158 7.7158 7.7865 7.7865 8.1562 8.1562 8.2889 8.2889 8.5356 8.5356 8.7127 8.7127 8.9168 8.9168 9.0316 9.0316 9.2055 9.2055 9.3079 9.3079 9.5805 9.5805 9.7688 9.7688 10.1048 10.1048 10.2980 10.2980 10.5231 10.5231 10.7091 10.7091 10.9239 10.9239 11.2818 11.2818 11.6497 11.6497 11.8398 11.8398 12.2857 12.2857 12.4371 12.4371 12.7177 12.7177 12.9976 12.9976 13.4251 13.4251 13.6826 13.6826 13.9278 13.9278 14.1391 14.1391 14.6457 14.6457 14.8129 14.8129 15.0445 15.0445 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 0.9894 0.9894 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 7810 PWs) bands (ev): 2.7513 2.7513 3.8902 3.8902 3.9144 3.9144 4.0067 4.0067 6.0436 6.0436 6.6480 6.6480 6.8270 6.8270 6.9990 6.9990 7.2655 7.2655 7.4008 7.4008 7.5787 7.5787 7.7007 7.7007 7.9309 7.9309 8.0256 8.0256 8.1059 8.1059 8.2765 8.2765 8.4690 8.4690 8.6852 8.6852 8.8536 8.8536 9.1342 9.1342 9.2469 9.2469 9.3511 9.3511 9.4297 9.4297 9.6492 9.6492 9.7840 9.7840 10.0790 10.0790 10.1857 10.1857 10.3864 10.3864 10.5262 10.5262 10.9339 10.9339 11.1076 11.1076 11.3971 11.3971 11.6642 11.6642 12.0028 12.0028 12.5246 12.5246 12.6310 12.6310 13.7140 13.7140 13.8612 13.8612 14.2573 14.2573 14.4041 14.4041 14.4821 14.4821 14.6450 14.6450 14.8261 14.8261 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 0.0000 0.0000 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 = 0.3333-0.0000 0.1725 ( 7789 PWs) bands (ev): 2.9716 2.9716 3.4939 3.4939 3.9731 3.9731 4.0777 4.0777 6.2189 6.2189 6.5534 6.5534 6.9210 6.9210 6.9899 6.9899 7.2271 7.2271 7.3149 7.3149 7.4982 7.4982 7.6432 7.6432 7.8684 7.8684 8.0028 8.0028 8.1581 8.1581 8.2766 8.2766 8.3919 8.3919 8.5929 8.5929 8.7732 8.7732 9.0280 9.0280 9.2696 9.2696 9.3233 9.3233 9.5669 9.5669 9.7726 9.7726 10.0579 10.0579 10.1797 10.1797 10.2807 10.2807 10.4031 10.4031 10.7759 10.7759 10.8919 10.8919 11.1040 11.1040 11.4184 11.4184 11.6883 11.6883 11.7941 11.7941 12.3589 12.3589 12.4409 12.4409 13.3184 13.3184 13.6124 13.6124 14.2492 14.2492 14.3261 14.3261 14.8035 14.8035 14.9646 14.9646 15.0551 15.0551 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 0.0000 0.0000 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 = 0.3333 0.1971-0.0000 ( 7824 PWs) bands (ev): 2.9991 2.9991 3.5297 3.5297 4.0183 4.0183 4.0500 4.0500 6.2933 6.2933 6.3245 6.3245 6.4353 6.4353 6.8222 6.8222 7.4822 7.4822 7.5701 7.5701 7.6303 7.6303 7.7439 7.7439 7.8643 7.8643 7.9638 7.9638 8.1288 8.1288 8.3603 8.3603 8.4992 8.4992 8.7266 8.7266 8.8532 8.8532 9.0276 9.0276 9.1444 9.1444 9.2683 9.2683 9.4949 9.4949 9.6491 9.6491 9.9627 9.9627 10.0372 10.0372 10.3176 10.3176 10.5040 10.5040 10.6320 10.6320 10.9739 10.9739 11.0849 11.0849 11.5043 11.5043 11.6500 11.6500 12.1290 12.1290 12.2343 12.2343 12.4946 12.4946 13.5425 13.5425 13.6623 13.6623 13.9874 13.9874 14.3238 14.3238 14.7746 14.7746 14.9132 14.9132 15.2240 15.2243 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 0.0000 0.0000 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 = 0.3333 0.1971 0.1725 ( 7816 PWs) bands (ev): 3.1758 3.1758 3.5012 3.5012 3.8754 3.8754 4.0007 4.0007 6.3581 6.3581 6.4321 6.4321 6.5348 6.5348 6.8384 6.8384 7.2774 7.2774 7.4509 7.4509 7.5797 7.5797 7.7395 7.7395 7.8846 7.8846 7.9527 7.9527 8.1871 8.1871 8.2619 8.2619 8.4562 8.4562 8.6086 8.6086 8.8492 8.8492 9.0052 9.0052 9.1512 9.1512 9.2450 9.2450 9.5170 9.5170 9.6985 9.6985 9.8852 9.8852 9.9824 9.9824 10.3070 10.3070 10.5170 10.5170 10.6958 10.6958 10.9579 10.9579 11.3452 11.3452 11.5183 11.5183 11.9194 11.9194 12.2785 12.2785 12.4355 12.4355 12.5549 12.5549 13.3472 13.3472 13.6770 13.6770 13.8360 13.8360 14.1669 14.1669 14.6637 14.6637 14.9237 14.9237 15.1689 15.1689 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 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 7772 PWs) bands (ev): 3.6620 3.6620 3.6620 3.6620 3.9655 3.9655 3.9655 3.9655 6.3097 6.3097 6.3097 6.3097 6.6853 6.6853 6.6853 6.6853 7.3665 7.3665 7.3665 7.3665 7.8039 7.8039 7.8039 7.8039 8.2340 8.2340 8.2340 8.2340 8.4074 8.4074 8.4074 8.4074 8.5370 8.5370 8.5370 8.5370 9.1243 9.1243 9.1243 9.1243 9.3268 9.3268 9.3268 9.3268 9.3954 9.3954 9.3954 9.3954 9.7182 9.7182 9.7182 9.7182 10.3813 10.3813 10.3813 10.3813 10.5963 10.5963 10.5963 10.5963 10.9515 10.9515 10.9515 10.9515 11.2338 11.2338 11.2338 11.2338 12.6205 12.6205 12.6205 12.6205 14.1349 14.1349 14.1349 14.1349 14.3433 14.3433 14.3433 14.3433 14.4098 14.4098 14.4098 14.4098 14.9524 14.9524 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 0.0000 0.0000 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 =-0.5000 0.0000 0.1725 ( 7808 PWs) bands (ev): 3.7103 3.7103 3.7138 3.7138 3.9716 3.9716 3.9773 3.9773 6.1154 6.1154 6.1191 6.1191 6.8617 6.8617 6.9018 6.9018 7.2492 7.2492 7.3589 7.3589 7.5403 7.5403 7.7507 7.7507 8.1089 8.1089 8.2747 8.2747 8.2804 8.2804 8.3118 8.3118 8.4488 8.4488 8.4993 8.4993 9.1197 9.1197 9.1371 9.1371 9.4655 9.4655 9.5002 9.5002 9.6091 9.6091 9.6793 9.6793 9.8935 9.8935 9.9070 9.9070 10.2480 10.2480 10.3050 10.3050 10.6356 10.6356 10.7333 10.7333 10.8783 10.8783 10.9671 10.9671 11.3498 11.3498 11.3796 11.3796 12.2483 12.2483 12.2916 12.2916 13.6505 13.6505 13.6675 13.6675 14.0809 14.0809 14.1005 14.1005 15.0183 15.0183 15.0640 15.0640 15.2864 15.2866 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 0.0000 0.0000 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 =-0.5000 0.1971 0.0000 ( 7808 PWs) bands (ev): 3.7552 3.7552 3.7552 3.7552 3.9071 3.9071 3.9071 3.9071 6.2809 6.2809 6.2809 6.2809 6.4522 6.4522 6.4522 6.4522 7.6321 7.6321 7.6321 7.6321 7.8049 7.8049 7.8049 7.8049 8.2078 8.2078 8.2078 8.2078 8.3486 8.3486 8.3486 8.3486 8.8079 8.8079 8.8079 8.8079 9.0334 9.0334 9.0334 9.0334 9.2476 9.2476 9.2476 9.2476 9.5365 9.5365 9.5365 9.5365 9.7831 9.7831 9.7831 9.7831 10.2313 10.2313 10.2313 10.2313 10.4443 10.4443 10.4443 10.4443 10.6275 10.6275 10.6275 10.6275 11.6420 11.6420 11.6420 11.6420 12.2379 12.2379 12.2379 12.2379 13.9471 13.9471 13.9471 13.9471 14.1624 14.1624 14.1624 14.1624 15.1345 15.1345 15.1345 15.1345 15.1760 15.1760 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 0.0000 0.0000 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 =-0.5000 0.1971 0.1725 ( 7832 PWs) bands (ev): 3.7826 3.7826 3.7838 3.7838 3.9146 3.9146 3.9173 3.9173 6.2356 6.2356 6.2475 6.2475 6.6233 6.6233 6.6374 6.6374 7.4232 7.4232 7.5257 7.5257 7.6638 7.6638 7.7088 7.7088 8.0828 8.0828 8.0921 8.0921 8.1809 8.1809 8.2071 8.2071 8.7049 8.7049 8.7486 8.7486 9.0398 9.0398 9.0560 9.0560 9.3279 9.3279 9.3527 9.3527 9.5954 9.5954 9.6308 9.6308 9.8330 9.8330 9.8572 9.8572 10.1186 10.1186 10.1226 10.1226 10.6612 10.6612 10.6682 10.6682 10.8564 10.8564 10.9230 10.9230 11.8031 11.8031 11.8369 11.8369 12.2397 12.2397 12.2793 12.2793 13.6011 13.6011 13.6080 13.6080 14.0213 14.0213 14.0241 14.0241 15.1601 15.1601 15.1638 15.1638 15.2993 15.2994 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 0.0000 0.0000 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 13.0593 ev ! total energy = -346.54508763 Ry Harris-Foulkes estimate = -346.54508764 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 34.40357732 Ry hartree contribution = 47.82738497 Ry xc contribution = -146.33293407 Ry ewald contribution = -282.44294343 Ry smearing contrib. (-TS) = -0.00017242 Ry convergence has been achieved in 13 iterations Writing output data file ZrSiPt.save init_run : 3.42s CPU 3.57s WALL ( 1 calls) electrons : 85.86s CPU 89.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.63s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 73.25s CPU 74.17s WALL ( 13 calls) sum_band : 9.94s CPU 11.40s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.12s WALL ( 14 calls) newd : 2.52s CPU 3.95s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.30s WALL ( 432 calls) cegterg : 68.75s CPU 69.54s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.91s WALL ( 208 calls) addusdens : 1.50s CPU 2.88s WALL ( 13 calls) Called by *egterg: h_psi : 38.97s CPU 39.53s WALL ( 1165 calls) s_psi : 6.26s CPU 6.30s WALL ( 1165 calls) g_psi : 0.11s CPU 0.11s WALL ( 941 calls) cdiaghg : 16.69s CPU 16.92s WALL ( 1149 calls) cegterg:over : 3.43s CPU 3.31s WALL ( 941 calls) cegterg:upda : 2.68s CPU 2.74s WALL ( 941 calls) cegterg:last : 1.52s CPU 1.51s WALL ( 271 calls) cdiaghg:chol : 0.95s CPU 1.01s WALL ( 1149 calls) cdiaghg:inve : 0.73s CPU 0.72s WALL ( 1149 calls) cdiaghg:para : 1.30s CPU 1.34s WALL ( 2298 calls) Called by h_psi: h_psi:vloc : 28.39s CPU 28.86s WALL ( 1165 calls) h_psi:vnl : 10.40s CPU 10.53s WALL ( 1165 calls) add_vuspsi : 5.56s CPU 5.59s WALL ( 1165 calls) General routines calbec : 6.26s CPU 6.39s WALL ( 1373 calls) fft : 0.29s CPU 0.31s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 29.66s CPU 30.13s WALL ( 277180 calls) interpolate : 0.08s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 11.38s CPU 11.68s WALL ( 277706 calls) PWSCF : 1m32.92s CPU 1m38.46s WALL This run was terminated on: 21: 9: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=