Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:14:42 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 84 80 22 3214 2977 428 Max 85 81 23 3219 2994 431 Sum 3049 2905 793 115773 107551 15425 bravais-lattice index = 14 lattice parameter (alat) = 10.0923 a.u. unit-cell volume = 761.5026 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 103.0000 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)= 10.092271 celldm(2)= 1.000000 celldm(3)= 0.855410 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.855410 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.169031 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2338061), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4676123), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2338061), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4676123), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2338061), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4676123), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2338061), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4676123), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2338061), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4676123), wk = 0.0480000 k( 16) = ( 0.0000000 -0.2309401 0.2338061), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2309401 0.4676123), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4618802 0.2338061), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4618802 0.4676123), wk = 0.0480000 k( 20) = ( -0.2000000 -0.3464102 0.2338061), wk = 0.0480000 k( 21) = ( -0.2000000 -0.3464102 0.4676123), wk = 0.0480000 k( 22) = ( -0.2000000 -0.5773503 0.2338061), wk = 0.0480000 k( 23) = ( -0.2000000 -0.5773503 0.4676123), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 16) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0480000 k( 20) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0480000 k( 21) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 22) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0480000 k( 23) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 115773 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 107551 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 756, 70) NL pseudopotentials 0.91 Mb ( 378, 158) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3219) G-vector shells 0.01 Mb ( 1455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 756, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.34 Mb ( 158, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 57.99055, renormalised to 58.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 67.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 13.8 secs total energy = -294.54126639 Ry Harris-Foulkes estimate = -297.54589152 Ry estimated scf accuracy < 3.94029253 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 3.1 total cpu time spent up to now is 23.1 secs total energy = -294.98246962 Ry Harris-Foulkes estimate = -298.48200550 Ry estimated scf accuracy < 7.81683075 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.9 secs total energy = -296.21679339 Ry Harris-Foulkes estimate = -296.32975916 Ry estimated scf accuracy < 0.28129503 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 4.5 total cpu time spent up to now is 41.1 secs total energy = -296.52393538 Ry Harris-Foulkes estimate = -296.54532732 Ry estimated scf accuracy < 0.06021023 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.04E-04, avg # of iterations = 2.5 total cpu time spent up to now is 47.3 secs total energy = -296.52612324 Ry Harris-Foulkes estimate = -296.52867394 Ry estimated scf accuracy < 0.00787452 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 4.3 total cpu time spent up to now is 57.3 secs total energy = -296.53116065 Ry Harris-Foulkes estimate = -296.53121792 Ry estimated scf accuracy < 0.00020221 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 3.1 total cpu time spent up to now is 64.4 secs total energy = -296.53118020 Ry Harris-Foulkes estimate = -296.53119018 Ry estimated scf accuracy < 0.00004556 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 72.7 secs total energy = -296.53119472 Ry Harris-Foulkes estimate = -296.53119509 Ry estimated scf accuracy < 0.00000217 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 3.7 total cpu time spent up to now is 81.3 secs total energy = -296.53119513 Ry Harris-Foulkes estimate = -296.53119541 Ry estimated scf accuracy < 0.00000076 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.5 total cpu time spent up to now is 87.6 secs total energy = -296.53119516 Ry Harris-Foulkes estimate = -296.53119521 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.8 total cpu time spent up to now is 97.4 secs total energy = -296.53119526 Ry Harris-Foulkes estimate = -296.53119529 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 103.1 secs total energy = -296.53119526 Ry Harris-Foulkes estimate = -296.53119527 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 111.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13443 PWs) bands (ev): -38.9632 -38.9632 -38.9534 -38.9534 -16.2951 -16.2951 -15.2968 -15.2968 -15.2460 -15.2460 -15.2437 -15.2437 -15.2431 -15.2431 -15.0115 -15.0115 -4.0224 -4.0224 -3.3223 -3.3223 -3.2397 -3.2397 -2.2558 -2.2558 -2.1230 -2.1230 -1.6367 -1.6367 -1.2545 -1.2545 -1.1697 -1.1697 -0.9610 -0.9610 1.0654 1.0654 1.1993 1.1993 1.2712 1.2712 1.3844 1.3844 1.4526 1.4526 1.5460 1.5460 2.2625 2.2625 2.7506 2.7506 2.7973 2.7973 3.1769 3.1769 3.8373 3.8373 4.2238 4.2238 7.4190 7.4190 7.4642 7.4642 8.9766 8.9766 12.9455 12.9455 14.0628 14.0628 14.6499 14.6503 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 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 0.2338 ( 13456 PWs) bands (ev): -38.9632 -38.9632 -38.9534 -38.9534 -16.1908 -16.1908 -15.3739 -15.3739 -15.3614 -15.3614 -15.1801 -15.1801 -15.1276 -15.1276 -15.1220 -15.1220 -3.8395 -3.8395 -3.3979 -3.3979 -3.2918 -3.2918 -2.3518 -2.3518 -2.2110 -2.2110 -1.6511 -1.6511 -1.2040 -1.2040 -1.0783 -1.0783 -0.8117 -0.8117 1.0134 1.0134 1.0719 1.0719 1.2998 1.2998 1.3151 1.3151 1.5532 1.5532 1.5968 1.5968 1.9433 1.9433 2.7659 2.7659 2.8037 2.8037 3.2756 3.2756 3.8057 3.8057 4.1995 4.1995 7.5695 7.5695 7.6039 7.6039 9.4105 9.4105 12.9240 12.9240 14.0777 14.0777 14.6713 14.6713 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 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 0.4676 ( 13420 PWs) bands (ev): -38.9632 -38.9632 -38.9534 -38.9534 -15.9162 -15.9162 -15.4791 -15.4791 -15.4316 -15.4316 -15.4307 -15.4307 -15.0865 -15.0865 -15.0426 -15.0426 -3.5345 -3.5345 -3.5065 -3.5065 -3.3935 -3.3935 -2.4062 -2.4062 -2.2449 -2.2449 -1.6904 -1.6904 -1.2506 -1.2506 -1.0754 -1.0754 -0.4590 -0.4590 0.7713 0.7713 1.0167 1.0167 1.1902 1.1902 1.3452 1.3452 1.5627 1.5627 1.6025 1.6025 1.6354 1.6354 2.8893 2.8893 2.9118 2.9118 3.3487 3.3487 3.7172 3.7172 4.1342 4.1342 7.8153 7.8153 7.8360 7.8360 10.2240 10.2240 12.6302 12.6302 14.2120 14.2120 14.5179 14.5180 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 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 0.2309-0.0000 ( 13456 PWs) bands (ev): -38.9624 -38.9624 -38.9542 -38.9542 -16.2302 -16.2302 -15.3925 -15.3925 -15.3250 -15.3250 -15.2254 -15.2254 -15.1923 -15.1923 -14.9838 -14.9838 -3.9404 -3.9404 -3.3158 -3.3158 -3.2201 -3.2201 -2.3720 -2.3720 -2.2255 -2.2255 -1.5945 -1.5945 -1.2005 -1.2005 -1.0420 -1.0420 -0.8365 -0.8365 0.9419 0.9419 1.1003 1.1003 1.2011 1.2011 1.3770 1.3770 1.5325 1.5325 1.6836 1.6836 2.2805 2.2805 2.3385 2.3385 2.6378 2.6378 3.3335 3.3335 3.8299 3.8299 4.2515 4.2515 7.4461 7.4461 7.5497 7.5497 9.5018 9.5018 13.4436 13.4436 13.6163 13.6163 14.1500 14.1502 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 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 0.2309 0.2338 ( 13454 PWs) bands (ev): -38.9624 -38.9624 -38.9542 -38.9542 -16.1294 -16.1294 -15.4613 -15.4613 -15.3540 -15.3540 -15.1910 -15.1910 -15.1435 -15.1435 -15.0867 -15.0867 -3.7748 -3.7748 -3.4195 -3.4195 -3.2674 -3.2674 -2.4577 -2.4577 -2.3052 -2.3052 -1.6145 -1.6145 -1.1614 -1.1614 -0.9717 -0.9717 -0.6869 -0.6869 0.9459 0.9459 1.0329 1.0329 1.2242 1.2242 1.3061 1.3061 1.5613 1.5613 1.7239 1.7239 2.0835 2.0835 2.3479 2.3479 2.6893 2.6893 3.4430 3.4430 3.8009 3.8009 4.2247 4.2247 7.4326 7.4326 7.6636 7.6636 9.9298 9.9298 13.2796 13.2796 13.6856 13.6856 13.8474 13.8474 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 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 0.2309 0.4676 ( 13459 PWs) bands (ev): -38.9623 -38.9623 -38.9542 -38.9542 -15.8680 -15.8680 -15.5161 -15.5161 -15.4363 -15.4363 -15.4056 -15.4056 -15.1055 -15.1055 -15.0603 -15.0603 -3.5575 -3.5575 -3.4740 -3.4740 -3.3895 -3.3895 -2.5202 -2.5202 -2.3423 -2.3423 -1.7365 -1.7365 -1.1885 -1.1885 -0.9380 -0.9380 -0.3610 -0.3610 0.7946 0.7946 1.0719 1.0719 1.1710 1.1710 1.3622 1.3622 1.4803 1.4803 1.6994 1.6994 1.8952 1.8952 2.4663 2.4663 2.7922 2.7922 3.5476 3.5476 3.7182 3.7182 4.1754 4.1754 7.5144 7.5144 7.7942 7.7942 10.7244 10.7244 12.8666 12.8666 13.6603 13.6603 13.7285 13.7285 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 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 0.4619-0.0000 ( 13428 PWs) bands (ev): -38.9604 -38.9604 -38.9561 -38.9561 -16.0877 -16.0877 -15.5640 -15.5640 -15.3715 -15.3715 -15.2400 -15.2400 -15.1658 -15.1658 -14.9413 -14.9413 -3.7857 -3.7857 -3.2973 -3.2973 -3.1530 -3.1530 -2.6375 -2.6375 -2.3629 -2.3629 -1.4676 -1.4676 -1.2409 -1.2409 -0.7517 -0.7517 -0.5359 -0.5359 0.8051 0.8051 0.9182 0.9182 1.1333 1.1333 1.2120 1.2120 1.4873 1.4873 1.7966 1.7966 1.8707 1.8707 2.4322 2.4322 2.5361 2.5361 3.4237 3.4237 3.7849 3.7849 4.2817 4.2817 7.4301 7.4301 7.7798 7.7798 10.7244 10.7244 12.2745 12.2745 13.4667 13.4667 14.1819 14.1819 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 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 0.4619 0.2338 ( 13442 PWs) bands (ev): -38.9604 -38.9604 -38.9561 -38.9561 -15.9910 -15.9910 -15.5919 -15.5919 -15.4065 -15.4065 -15.1910 -15.1910 -15.1495 -15.1495 -15.0520 -15.0520 -3.6514 -3.6514 -3.4194 -3.4194 -3.2380 -3.2380 -2.6837 -2.6837 -2.4218 -2.4218 -1.5453 -1.5453 -1.1660 -1.1660 -0.7269 -0.7269 -0.4285 -0.4285 0.7687 0.7687 1.0056 1.0056 1.1569 1.1569 1.2376 1.2376 1.6268 1.6268 1.7029 1.7029 2.0050 2.0050 2.2914 2.2914 2.5274 2.5274 3.4830 3.4830 3.8175 3.8175 4.2516 4.2516 7.4686 7.4686 7.6248 7.6248 11.0105 11.0105 12.3946 12.3946 13.1803 13.1803 14.2483 14.2483 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 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 0.4619 0.4676 ( 13459 PWs) bands (ev): -38.9604 -38.9604 -38.9561 -38.9561 -15.7438 -15.7438 -15.6123 -15.6123 -15.4594 -15.4594 -15.3473 -15.3473 -15.1580 -15.1580 -15.0792 -15.0792 -3.6011 -3.6011 -3.4421 -3.4421 -3.3362 -3.3362 -2.7273 -2.7273 -2.4492 -2.4492 -1.7360 -1.7360 -1.1786 -1.1786 -0.7243 -0.7243 -0.2119 -0.2119 0.7951 0.7951 1.0995 1.0995 1.2573 1.2573 1.3425 1.3425 1.5034 1.5034 1.8385 1.8385 2.0264 2.0264 2.2423 2.2423 2.6300 2.6300 3.4709 3.4709 3.7917 3.7917 4.2440 4.2440 7.2290 7.2290 7.6685 7.6685 11.6261 11.6261 12.6189 12.6189 12.9780 12.9780 13.7138 13.7139 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 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 0.3464-0.0000 ( 13414 PWs) bands (ev): -38.9609 -38.9609 -38.9556 -38.9556 -16.1223 -16.1223 -15.4894 -15.4894 -15.4218 -15.4218 -15.2043 -15.2043 -15.1779 -15.1779 -14.9505 -14.9505 -3.8132 -3.8132 -3.3018 -3.3018 -3.1842 -3.1842 -2.5513 -2.5513 -2.3556 -2.3556 -1.5096 -1.5096 -1.1058 -1.1058 -0.9596 -0.9596 -0.5993 -0.5993 0.8012 0.8012 0.9871 0.9871 1.1240 1.1240 1.3619 1.3619 1.5562 1.5562 1.7862 1.7862 1.9630 1.9630 2.3035 2.3035 2.4563 2.4563 3.4671 3.4671 3.8101 3.8101 4.2648 4.2648 7.5302 7.5302 7.6554 7.6554 10.3496 10.3496 12.9050 12.9050 13.0928 13.0928 14.2849 14.2850 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 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 0.3464 0.2338 ( 13443 PWs) bands (ev): -38.9609 -38.9609 -38.9556 -38.9556 -16.0301 -16.0301 -15.5156 -15.5156 -15.4780 -15.4780 -15.1897 -15.1897 -15.1034 -15.1034 -15.0572 -15.0572 -3.6868 -3.6868 -3.4268 -3.4268 -3.2896 -3.2896 -2.6264 -2.6264 -2.4350 -2.4350 -1.5971 -1.5971 -1.0307 -1.0307 -0.8687 -0.8687 -0.5035 -0.5035 0.8723 0.8723 1.0065 1.0065 1.1624 1.1624 1.3938 1.3938 1.6153 1.6153 1.7865 1.7865 2.0324 2.0324 2.3058 2.3058 2.4104 2.4104 3.5893 3.5893 3.7814 3.7814 4.2551 4.2551 7.3490 7.3490 7.4768 7.4768 10.8252 10.8252 13.1448 13.1448 13.3815 13.3815 14.0369 14.0369 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 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 0.3464 0.4676 ( 13452 PWs) bands (ev): -38.9609 -38.9609 -38.9556 -38.9556 -15.7915 -15.7915 -15.5421 -15.5421 -15.4988 -15.4988 -15.3639 -15.3639 -15.1379 -15.1379 -15.0613 -15.0613 -3.5891 -3.5891 -3.4793 -3.4793 -3.3534 -3.3534 -2.6698 -2.6698 -2.4671 -2.4671 -1.7907 -1.7907 -1.0526 -1.0526 -0.8110 -0.8110 -0.2722 -0.2722 0.8227 0.8227 1.0938 1.0938 1.2124 1.2124 1.3915 1.3915 1.6162 1.6162 1.8255 1.8255 2.0734 2.0734 2.2004 2.2004 2.5349 2.5349 3.6059 3.6059 3.7661 3.7661 4.2206 4.2206 7.3092 7.3092 7.5078 7.5078 11.4783 11.4783 12.9990 12.9990 13.2460 13.2460 13.5638 13.5638 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 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 0.5774-0.0000 ( 13438 PWs) bands (ev): -38.9593 -38.9593 -38.9573 -38.9573 -16.0278 -16.0278 -15.5824 -15.5824 -15.4663 -15.4663 -15.2008 -15.2008 -15.1685 -15.1685 -14.9311 -14.9311 -3.7144 -3.7144 -3.2813 -3.2813 -3.1696 -3.1696 -2.6618 -2.6618 -2.4561 -2.4561 -1.4277 -1.4277 -1.1032 -1.1032 -0.7852 -0.7852 -0.5506 -0.5506 0.8096 0.8096 0.9010 0.9010 1.0285 1.0285 1.3395 1.3395 1.5515 1.5515 1.7287 1.7287 1.8889 1.8889 2.1523 2.1523 2.5068 2.5068 3.5340 3.5340 3.7999 3.7999 4.2624 4.2624 7.5643 7.5643 7.7773 7.7773 11.3171 11.3171 11.9334 11.9334 12.7348 12.7348 14.7902 14.7902 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 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 0.5774 0.2338 ( 13436 PWs) bands (ev): -38.9593 -38.9593 -38.9573 -38.9573 -15.9362 -15.9362 -15.6104 -15.6104 -15.5202 -15.5202 -15.1640 -15.1640 -15.1103 -15.1103 -15.0380 -15.0380 -3.6046 -3.6046 -3.4368 -3.4368 -3.3189 -3.3189 -2.7185 -2.7185 -2.5185 -2.5185 -1.5479 -1.5479 -1.0040 -1.0040 -0.7479 -0.7479 -0.4853 -0.4853 0.8875 0.8875 1.0139 1.0139 1.1155 1.1155 1.4990 1.4990 1.6856 1.6856 1.7569 1.7569 1.8738 1.8738 2.2089 2.2089 2.4141 2.4141 3.6287 3.6287 3.7906 3.7906 4.2619 4.2619 7.3322 7.3322 7.4138 7.4138 11.6766 11.6766 12.3442 12.3442 13.1678 13.1678 13.9865 13.9865 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 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 0.5774 0.4676 ( 13441 PWs) bands (ev): -38.9592 -38.9592 -38.9572 -38.9572 -15.6927 -15.6927 -15.6204 -15.6204 -15.5333 -15.5333 -15.3270 -15.3270 -15.1468 -15.1468 -15.0776 -15.0776 -3.6152 -3.6152 -3.4852 -3.4852 -3.3182 -3.3182 -2.7471 -2.7471 -2.5453 -2.5453 -1.7855 -1.7855 -1.0056 -1.0056 -0.7365 -0.7365 -0.2564 -0.2564 0.8520 0.8520 1.0991 1.0991 1.2220 1.2220 1.4816 1.4816 1.6725 1.6725 1.8821 1.8821 2.0190 2.0190 2.3061 2.3061 2.3554 2.3554 3.5578 3.5578 3.8136 3.8136 4.2492 4.2492 7.1715 7.1715 7.3940 7.3940 12.2168 12.2168 12.5289 12.5289 12.9888 12.9888 13.4990 13.4990 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 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 = 0.0000-0.2309 0.2338 ( 13454 PWs) bands (ev): -38.9624 -38.9624 -38.9542 -38.9542 -16.1305 -16.1305 -15.4362 -15.4362 -15.3729 -15.3729 -15.2232 -15.2232 -15.1177 -15.1177 -15.0854 -15.0854 -3.7772 -3.7772 -3.4043 -3.4043 -3.2825 -3.2825 -2.4533 -2.4533 -2.2958 -2.2958 -1.6442 -1.6442 -1.1518 -1.1518 -0.9557 -0.9557 -0.6892 -0.6892 0.8646 0.8646 1.0691 1.0691 1.2227 1.2227 1.3932 1.3932 1.5548 1.5548 1.6762 1.6762 2.0610 2.0610 2.4140 2.4140 2.6560 2.6560 3.4672 3.4672 3.7729 3.7729 4.2268 4.2268 7.4376 7.4376 7.6529 7.6529 9.9392 9.9392 13.3476 13.3476 13.5534 13.5534 13.8659 13.8659 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 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 = 0.0000-0.2309 0.4676 ( 13459 PWs) bands (ev): -38.9623 -38.9623 -38.9542 -38.9542 -15.8710 -15.8710 -15.4838 -15.4838 -15.4533 -15.4533 -15.4184 -15.4184 -15.1188 -15.1188 -15.0465 -15.0465 -3.5600 -3.5600 -3.4739 -3.4739 -3.3879 -3.3879 -2.5093 -2.5093 -2.3452 -2.3452 -1.7553 -1.7553 -1.1803 -1.1803 -0.9280 -0.9280 -0.3673 -0.3673 0.7886 0.7886 1.0353 1.0353 1.1944 1.1944 1.3864 1.3864 1.5375 1.5375 1.6205 1.6205 1.9104 1.9104 2.4633 2.4633 2.7990 2.7990 3.5706 3.5706 3.6982 3.6982 4.1697 4.1697 7.5180 7.5180 7.7870 7.7870 10.7335 10.7335 12.8880 12.8880 13.5782 13.5782 13.7359 13.7359 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 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 = 0.0000-0.4619 0.2338 ( 13442 PWs) bands (ev): -38.9604 -38.9604 -38.9561 -38.9561 -15.9953 -15.9953 -15.5667 -15.5667 -15.4216 -15.4216 -15.2322 -15.2322 -15.1151 -15.1151 -15.0509 -15.0509 -3.6586 -3.6586 -3.3958 -3.3958 -3.2565 -3.2565 -2.6888 -2.6888 -2.3994 -2.3994 -1.5846 -1.5846 -1.1604 -1.1604 -0.6904 -0.6904 -0.4330 -0.4330 0.6999 0.6999 0.9627 0.9627 1.1787 1.1787 1.3790 1.3790 1.5794 1.5794 1.7136 1.7136 1.9394 1.9394 2.3434 2.3434 2.5198 2.5198 3.5078 3.5078 3.7883 3.7883 4.2490 4.2490 7.4907 7.4907 7.5943 7.5943 11.0405 11.0405 12.3703 12.3703 13.2070 13.2070 14.0770 14.0770 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 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 = 0.0000-0.4619 0.4676 ( 13459 PWs) bands (ev): -38.9604 -38.9604 -38.9561 -38.9561 -15.7612 -15.7612 -15.5701 -15.5701 -15.4685 -15.4685 -15.3660 -15.3660 -15.1708 -15.1708 -15.0633 -15.0633 -3.6021 -3.6021 -3.4502 -3.4502 -3.3271 -3.3271 -2.7237 -2.7237 -2.4431 -2.4431 -1.7581 -1.7581 -1.1741 -1.1741 -0.7045 -0.7045 -0.2218 -0.2218 0.7834 0.7834 1.0405 1.0405 1.3028 1.3028 1.3998 1.3998 1.4974 1.4974 1.8209 1.8209 1.9899 1.9899 2.2582 2.2582 2.6473 2.6473 3.4761 3.4761 3.7906 3.7906 4.2323 4.2323 7.2304 7.2304 7.6621 7.6621 11.6593 11.6593 12.5948 12.5948 13.0230 13.0230 13.5450 13.5450 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 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 =-0.2000-0.3464 0.2338 ( 13443 PWs) bands (ev): -38.9609 -38.9609 -38.9556 -38.9556 -16.0248 -16.0248 -15.5226 -15.5226 -15.3951 -15.3951 -15.2281 -15.2281 -15.1515 -15.1515 -15.0615 -15.0615 -3.6651 -3.6651 -3.4029 -3.4029 -3.2308 -3.2308 -2.5927 -2.5927 -2.3827 -2.3827 -1.5874 -1.5874 -1.1026 -1.1026 -0.8605 -0.8605 -0.4769 -0.4769 0.7401 0.7401 0.9260 0.9260 1.1216 1.1216 1.4201 1.4201 1.5937 1.5937 1.6933 1.6933 2.0174 2.0174 2.2515 2.2515 2.4817 2.4817 3.5695 3.5695 3.7588 3.7588 4.2231 4.2231 7.5515 7.5515 7.8176 7.8176 10.5730 10.5730 12.7048 12.7048 12.7727 12.7727 14.1762 14.1762 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 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 =-0.2000-0.3464 0.4676 ( 13452 PWs) bands (ev): -38.9609 -38.9609 -38.9556 -38.9556 -15.7823 -15.7823 -15.5475 -15.5475 -15.4653 -15.4653 -15.3708 -15.3708 -15.1471 -15.1471 -15.0884 -15.0884 -3.5753 -3.5753 -3.4378 -3.4378 -3.3515 -3.3515 -2.6441 -2.6441 -2.4326 -2.4326 -1.7786 -1.7786 -1.1227 -1.1227 -0.8086 -0.8086 -0.2343 -0.2343 0.7977 0.7977 1.0264 1.0264 1.2074 1.2074 1.3714 1.3714 1.5408 1.5408 1.7207 1.7207 2.1250 2.1250 2.1988 2.1988 2.6023 2.6023 3.5490 3.5490 3.7594 3.7594 4.2165 4.2165 7.3262 7.3262 7.8006 7.8006 11.3031 11.3031 12.7028 12.7028 12.8713 12.8713 13.6004 13.6004 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 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 =-0.2000-0.5774 0.2338 ( 13436 PWs) bands (ev): -38.9593 -38.9593 -38.9573 -38.9573 -15.9323 -15.9323 -15.5752 -15.5752 -15.4530 -15.4530 -15.2183 -15.2183 -15.1721 -15.1721 -15.0436 -15.0436 -3.5894 -3.5894 -3.3606 -3.3606 -3.2254 -3.2254 -2.6749 -2.6749 -2.4662 -2.4662 -1.5688 -1.5688 -1.0546 -1.0546 -0.7276 -0.7276 -0.3711 -0.3711 0.6839 0.6839 0.8665 0.8665 0.9777 0.9777 1.3779 1.3779 1.5796 1.5796 1.6820 1.6820 1.9767 1.9767 2.2731 2.2731 2.3971 2.3971 3.5955 3.5955 3.7815 3.7815 4.2146 4.2146 7.7455 7.7455 7.8047 7.8047 11.3968 11.3968 11.8307 11.8307 12.3659 12.3659 14.8069 14.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000-0.5774 0.4676 ( 13441 PWs) bands (ev): -38.9592 -38.9592 -38.9572 -38.9572 -15.6842 -15.6842 -15.6010 -15.6010 -15.5043 -15.5043 -15.3315 -15.3315 -15.1759 -15.1759 -15.1105 -15.1105 -3.5703 -3.5703 -3.4350 -3.4350 -3.3109 -3.3109 -2.7144 -2.7144 -2.5093 -2.5093 -1.8012 -1.8012 -1.0559 -1.0559 -0.7388 -0.7388 -0.1614 -0.1614 0.7905 0.7905 1.0193 1.0193 1.1735 1.1735 1.4431 1.4431 1.5574 1.5574 1.7522 1.7522 2.0587 2.0587 2.2869 2.2869 2.4244 2.4244 3.5068 3.5068 3.7960 3.7960 4.2539 4.2539 7.3794 7.3794 7.6727 7.6727 11.9110 11.9110 12.1840 12.1840 12.4625 12.4625 13.9034 13.9034 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 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 4.7420 ev ! total energy = -296.53119527 Ry Harris-Foulkes estimate = -296.53119527 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.86722720 Ry hartree contribution = 84.77644508 Ry xc contribution = -80.99879832 Ry ewald contribution = -192.44161482 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li2H6PtO6.save init_run : 3.29s CPU 3.40s WALL ( 1 calls) electrons : 105.31s CPU 106.23s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.93s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 90.68s CPU 91.44s WALL ( 13 calls) sum_band : 13.59s CPU 13.71s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 0.81s CPU 0.86s WALL ( 14 calls) mix_rho : 0.12s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.42s WALL ( 621 calls) cegterg : 87.75s CPU 88.30s WALL ( 299 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.64s WALL ( 299 calls) addusdens : 0.79s CPU 0.79s WALL ( 13 calls) Called by *egterg: h_psi : 63.11s CPU 63.45s WALL ( 1302 calls) s_psi : 2.62s CPU 2.62s WALL ( 1302 calls) g_psi : 0.14s CPU 0.18s WALL ( 980 calls) cdiaghg : 11.76s CPU 11.81s WALL ( 1279 calls) cegterg:over : 4.00s CPU 4.13s WALL ( 980 calls) cegterg:upda : 3.90s CPU 3.87s WALL ( 980 calls) cegterg:last : 1.20s CPU 1.20s WALL ( 299 calls) cdiaghg:chol : 0.73s CPU 0.70s WALL ( 1279 calls) cdiaghg:inve : 0.47s CPU 0.46s WALL ( 1279 calls) cdiaghg:para : 0.82s CPU 0.82s WALL ( 2558 calls) Called by h_psi: h_psi:vloc : 56.76s CPU 57.18s WALL ( 1302 calls) h_psi:vnl : 5.94s CPU 5.90s WALL ( 1302 calls) add_vuspsi : 2.74s CPU 2.72s WALL ( 1302 calls) General routines calbec : 4.26s CPU 4.24s WALL ( 1601 calls) fft : 0.15s CPU 0.17s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 62.83s CPU 63.47s WALL ( 280372 calls) interpolate : 0.07s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 18.50s CPU 18.77s WALL ( 280898 calls) PWSCF : 1m53.29s CPU 1m55.81s WALL This run was terminated on: 19:16:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=