Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:14:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 99 61 17 3881 1881 275 Max 100 62 18 3886 1906 281 Sum 3571 2221 613 139757 68135 9985 bravais-lattice index = 14 lattice parameter (alat) = 10.9574 a.u. unit-cell volume = 918.6954 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 67.0000 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)= 10.957387 celldm(2)= 1.000000 celldm(3)= 0.806343 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 0.806343 ) 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 1.240167 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Na 9.00 22.98980 Na( 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 0.2480334), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4960667), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2480334), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4960667), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2480334), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4960667), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2480334), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4960667), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2480334), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4960667), wk = 0.0480000 k( 16) = ( 0.0000000 -0.2309401 0.2480334), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2309401 0.4960667), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4618802 0.2480334), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4618802 0.4960667), wk = 0.0480000 k( 20) = ( -0.2000000 -0.3464102 0.2480334), wk = 0.0480000 k( 21) = ( -0.2000000 -0.3464102 0.4960667), wk = 0.0480000 k( 22) = ( -0.2000000 -0.5773503 0.2480334), wk = 0.0480000 k( 23) = ( -0.2000000 -0.5773503 0.4960667), 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: 139757 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 68135 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 484, 84) NL pseudopotentials 0.58 Mb ( 242, 158) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3883) G-vector shells 0.01 Mb ( 1859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 484, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.41 Mb ( 158, 2, 84) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 69.98718, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 64.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 12.9 secs total energy = -459.29463857 Ry Harris-Foulkes estimate = -462.41598663 Ry estimated scf accuracy < 4.09075365 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -459.74619701 Ry Harris-Foulkes estimate = -463.45124968 Ry estimated scf accuracy < 8.34047668 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 3.3 total cpu time spent up to now is 27.9 secs total energy = -461.14834514 Ry Harris-Foulkes estimate = -461.25992449 Ry estimated scf accuracy < 0.25522865 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 4.6 total cpu time spent up to now is 38.1 secs total energy = -461.36716974 Ry Harris-Foulkes estimate = -461.38005772 Ry estimated scf accuracy < 0.03837225 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 2.1 total cpu time spent up to now is 43.7 secs total energy = -461.36793887 Ry Harris-Foulkes estimate = -461.36984882 Ry estimated scf accuracy < 0.00503734 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 5.0 total cpu time spent up to now is 54.0 secs total energy = -461.37136731 Ry Harris-Foulkes estimate = -461.37144924 Ry estimated scf accuracy < 0.00029458 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-07, avg # of iterations = 1.3 total cpu time spent up to now is 59.4 secs total energy = -461.37134944 Ry Harris-Foulkes estimate = -461.37138135 Ry estimated scf accuracy < 0.00008971 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 67.0 secs total energy = -461.37138220 Ry Harris-Foulkes estimate = -461.37138275 Ry estimated scf accuracy < 0.00000120 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.8 total cpu time spent up to now is 76.2 secs total energy = -461.37138281 Ry Harris-Foulkes estimate = -461.37138277 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 82.7 secs total energy = -461.37138282 Ry Harris-Foulkes estimate = -461.37138282 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 1.2 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8561 PWs) bands (ev): -45.6272 -45.6272 -45.6231 -45.6231 -17.7337 -17.7337 -17.7132 -17.7132 -17.5750 -17.5750 -17.5504 -17.5504 -17.5371 -17.5371 -17.5224 -17.5224 -16.8254 -16.8254 -16.0095 -16.0095 -15.9621 -15.9621 -15.8282 -15.8282 -15.8241 -15.8241 -15.6446 -15.6446 -4.2979 -4.2979 -3.6764 -3.6764 -3.6010 -3.6010 -2.8501 -2.8501 -2.7369 -2.7369 -1.9569 -1.9569 -1.7111 -1.7111 -1.5731 -1.5731 -1.4738 -1.4738 0.4543 0.4543 0.5923 0.5923 0.6308 0.6308 0.8468 0.8468 0.8639 0.8639 1.1150 1.1150 1.7831 1.7831 1.9097 1.9097 1.9501 1.9501 2.6894 2.6894 3.2133 3.2133 3.6082 3.6082 6.7816 6.7816 6.8248 6.8248 7.7086 7.7086 12.5760 12.5760 12.6530 12.6530 13.2183 13.2183 13.2782 13.2782 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 0.0000 0.0000 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 0.2480 ( 8531 PWs) bands (ev): -45.6272 -45.6272 -45.6231 -45.6231 -17.7343 -17.7343 -17.7165 -17.7165 -17.5759 -17.5759 -17.5559 -17.5559 -17.5376 -17.5376 -17.5202 -17.5202 -16.7178 -16.7178 -16.0482 -16.0482 -16.0246 -16.0246 -15.7986 -15.7986 -15.7585 -15.7585 -15.7530 -15.7530 -4.1304 -4.1304 -3.7730 -3.7730 -3.6725 -3.6725 -2.8750 -2.8750 -2.7524 -2.7524 -2.0379 -2.0379 -1.6334 -1.6334 -1.4903 -1.4903 -1.3700 -1.3700 0.4144 0.4144 0.4229 0.4229 0.6168 0.6168 0.9142 0.9142 0.9604 0.9604 1.0378 1.0378 1.5314 1.5314 1.9569 1.9569 1.9913 1.9913 2.7953 2.7953 3.1567 3.1567 3.5790 3.5790 6.8848 6.8848 6.9087 6.9087 8.1808 8.1808 12.1090 12.1090 12.7370 12.7370 13.3607 13.3608 13.4363 13.4365 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 0.0000 0.0000 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 0.4961 ( 8477 PWs) bands (ev): -45.6272 -45.6272 -45.6231 -45.6231 -17.7350 -17.7350 -17.7220 -17.7220 -17.5770 -17.5770 -17.5621 -17.5621 -17.5386 -17.5386 -17.5168 -17.5168 -16.4418 -16.4418 -16.0935 -16.0935 -16.0858 -16.0858 -16.0662 -16.0662 -15.7342 -15.7342 -15.6923 -15.6923 -3.9249 -3.9249 -3.8402 -3.8402 -3.7577 -3.7577 -2.8633 -2.8633 -2.7292 -2.7292 -2.1988 -2.1988 -1.6452 -1.6452 -1.4588 -1.4588 -1.1211 -1.1211 0.1510 0.1510 0.5524 0.5524 0.6979 0.6979 0.7818 0.7818 0.9379 0.9379 0.9523 0.9523 1.2777 1.2777 2.0898 2.0898 2.1148 2.1148 2.8782 2.8782 3.0346 3.0346 3.5129 3.5129 7.0507 7.0507 7.0546 7.0546 9.1984 9.1984 11.1747 11.1747 12.9206 12.9206 13.2048 13.2048 13.8250 13.8254 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 0.0000 0.0000 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 ( 8523 PWs) bands (ev): -45.6269 -45.6269 -45.6235 -45.6235 -17.7353 -17.7353 -17.7222 -17.7222 -17.5825 -17.5825 -17.5557 -17.5557 -17.5388 -17.5388 -17.5189 -17.5189 -16.7592 -16.7592 -16.0304 -16.0304 -15.9703 -15.9703 -15.8440 -15.8440 -15.8254 -15.8254 -15.6476 -15.6476 -4.2460 -4.2460 -3.6799 -3.6799 -3.6018 -3.6018 -2.8976 -2.8976 -2.7728 -2.7728 -1.9528 -1.9528 -1.6636 -1.6636 -1.5228 -1.5228 -1.3890 -1.3890 0.4344 0.4344 0.5624 0.5624 0.6073 0.6073 0.8115 0.8115 0.8927 0.8927 1.1380 1.1380 1.6071 1.6071 1.8195 1.8195 1.8716 1.8716 2.7604 2.7604 3.1985 3.1985 3.6143 3.6143 6.7998 6.7998 6.8932 6.8932 8.1734 8.1734 12.0847 12.0847 12.7373 12.7373 12.8187 12.8187 12.9525 12.9526 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 0.0000 0.0000 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 0.2480 ( 8521 PWs) bands (ev): -45.6269 -45.6269 -45.6235 -45.6235 -17.7351 -17.7351 -17.7228 -17.7228 -17.5839 -17.5839 -17.5547 -17.5547 -17.5405 -17.5405 -17.5176 -17.5176 -16.6640 -16.6640 -16.0703 -16.0703 -16.0389 -16.0389 -15.8052 -15.8052 -15.7637 -15.7637 -15.7471 -15.7471 -4.0839 -4.0839 -3.7807 -3.7807 -3.6769 -3.6769 -2.9255 -2.9255 -2.7875 -2.7875 -2.0445 -2.0445 -1.6068 -1.6068 -1.4567 -1.4567 -1.2796 -1.2796 0.3870 0.3870 0.4298 0.4298 0.6093 0.6093 0.8556 0.8556 0.9995 0.9995 1.0842 1.0842 1.5893 1.5893 1.7084 1.7084 1.9246 1.9246 2.8790 2.8790 3.1460 3.1460 3.5884 3.5884 6.7694 6.7694 6.9679 6.9679 8.6304 8.6304 12.1858 12.1858 12.4137 12.4137 12.7685 12.7685 13.0077 13.0077 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 0.0000 0.0000 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 0.4961 ( 8500 PWs) bands (ev): -45.6268 -45.6268 -45.6234 -45.6234 -17.7350 -17.7350 -17.7243 -17.7243 -17.5846 -17.5846 -17.5531 -17.5531 -17.5430 -17.5430 -17.5153 -17.5153 -16.4161 -16.4161 -16.1154 -16.1154 -16.1063 -16.1063 -16.0461 -16.0461 -15.7367 -15.7367 -15.6893 -15.6893 -3.9372 -3.9372 -3.8355 -3.8355 -3.7320 -3.7320 -2.9210 -2.9210 -2.7687 -2.7687 -2.2405 -2.2405 -1.6316 -1.6316 -1.4360 -1.4360 -1.0562 -1.0562 0.1971 0.1971 0.5471 0.5471 0.6927 0.6927 0.8082 0.8082 0.8926 0.8926 1.0812 1.0812 1.3983 1.3983 1.8507 1.8507 2.0545 2.0545 2.9578 2.9578 3.0510 3.0510 3.5378 3.5378 6.8077 6.8077 7.0339 7.0339 9.6101 9.6101 11.4711 11.4711 12.4057 12.4057 12.7533 12.7533 13.3329 13.3329 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 0.0000 0.0000 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 ( 8514 PWs) bands (ev): -45.6261 -45.6261 -45.6243 -45.6243 -17.7451 -17.7451 -17.7336 -17.7336 -17.5911 -17.5911 -17.5726 -17.5726 -17.5258 -17.5258 -17.5142 -17.5142 -16.6449 -16.6449 -16.0923 -16.0923 -15.9679 -15.9679 -15.8731 -15.8731 -15.8246 -15.8246 -15.6530 -15.6530 -4.1522 -4.1522 -3.6858 -3.6858 -3.5984 -3.5984 -3.0062 -3.0062 -2.8112 -2.8112 -1.9257 -1.9257 -1.6691 -1.6691 -1.3834 -1.3834 -1.1969 -1.1969 0.4123 0.4123 0.4540 0.4540 0.5866 0.5866 0.7245 0.7245 0.9138 0.9138 1.1354 1.1354 1.2257 1.2257 1.7508 1.7508 1.9588 1.9588 2.8104 2.8104 3.1500 3.1500 3.6210 3.6210 6.7867 6.7867 7.0478 7.0478 9.3116 9.3116 10.7510 10.7510 12.3277 12.3277 12.6802 12.6802 13.5941 13.5941 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 0.0000 0.0000 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 0.2480 ( 8518 PWs) bands (ev): -45.6261 -45.6261 -45.6243 -45.6243 -17.7407 -17.7407 -17.7321 -17.7321 -17.5902 -17.5902 -17.5702 -17.5702 -17.5266 -17.5266 -17.5139 -17.5139 -16.5707 -16.5707 -16.1136 -16.1136 -16.0656 -16.0656 -15.8124 -15.8124 -15.7694 -15.7694 -15.7431 -15.7431 -4.0006 -4.0006 -3.7889 -3.7889 -3.6821 -3.6821 -3.0359 -3.0359 -2.8235 -2.8235 -2.0458 -2.0458 -1.6149 -1.6149 -1.3626 -1.3626 -1.1117 -1.1117 0.3630 0.3630 0.4210 0.4210 0.5844 0.5844 0.8222 0.8222 1.0327 1.0327 1.0811 1.0811 1.3617 1.3617 1.7539 1.7539 1.8192 1.8192 2.9143 2.9143 3.1418 3.1418 3.5998 3.5998 6.7660 6.7660 6.9403 6.9403 9.6482 9.6482 10.9920 10.9920 12.2735 12.2735 12.7671 12.7671 13.2664 13.2664 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 0.0000 0.0000 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 0.4961 ( 8503 PWs) bands (ev): -45.6260 -45.6260 -45.6242 -45.6242 -17.7353 -17.7353 -17.7299 -17.7299 -17.5858 -17.5858 -17.5680 -17.5680 -17.5270 -17.5270 -17.5135 -17.5135 -16.3754 -16.3754 -16.1491 -16.1491 -16.1410 -16.1410 -16.0026 -16.0026 -15.7575 -15.7575 -15.6794 -15.6794 -3.9580 -3.9580 -3.8452 -3.8452 -3.6555 -3.6555 -3.0464 -3.0464 -2.8079 -2.8079 -2.2890 -2.2890 -1.6442 -1.6442 -1.3831 -1.3831 -0.9584 -0.9584 0.2749 0.2749 0.5397 0.5397 0.6923 0.6923 0.8533 0.8533 0.9189 0.9189 1.1838 1.1838 1.5421 1.5421 1.6256 1.6256 1.9581 1.9581 2.8988 2.8988 3.1380 3.1380 3.5832 3.5832 6.5607 6.5607 6.9385 6.9385 10.4406 10.4406 11.4887 11.4887 12.2069 12.2069 12.3514 12.3514 12.9145 12.9145 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 0.0000 0.0000 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 ( 8506 PWs) bands (ev): -45.6263 -45.6263 -45.6241 -45.6241 -17.7470 -17.7470 -17.7277 -17.7277 -17.5930 -17.5930 -17.5606 -17.5606 -17.5373 -17.5373 -17.5114 -17.5114 -16.6699 -16.6699 -16.0658 -16.0658 -15.9846 -15.9846 -15.8592 -15.8592 -15.8282 -15.8282 -15.6519 -15.6519 -4.1710 -4.1710 -3.6835 -3.6835 -3.6023 -3.6023 -2.9672 -2.9672 -2.8210 -2.8210 -1.9371 -1.9371 -1.6024 -1.6024 -1.4769 -1.4769 -1.2423 -1.2423 0.4142 0.4142 0.4825 0.4825 0.5791 0.5791 0.7910 0.7910 0.9105 0.9105 1.1518 1.1518 1.3409 1.3409 1.6541 1.6541 1.9302 1.9302 2.8259 2.8259 3.1736 3.1736 3.6139 3.6139 6.8518 6.8518 6.9644 6.9644 8.9614 8.9614 11.5081 11.5081 11.5935 11.5935 13.3536 13.3536 13.5399 13.5399 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 0.0000 0.0000 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 0.2480 ( 8507 PWs) bands (ev): -45.6262 -45.6262 -45.6241 -45.6241 -17.7402 -17.7402 -17.7270 -17.7270 -17.5881 -17.5881 -17.5596 -17.5596 -17.5378 -17.5378 -17.5115 -17.5115 -16.6033 -16.6033 -16.1232 -16.1232 -16.0722 -16.0722 -15.7925 -15.7925 -15.7572 -15.7572 -15.7319 -15.7319 -4.0170 -4.0170 -3.7961 -3.7961 -3.6901 -3.6901 -3.0122 -3.0122 -2.8613 -2.8613 -2.0521 -2.0521 -1.5687 -1.5687 -1.4209 -1.4209 -1.1645 -1.1645 0.4034 0.4034 0.4441 0.4441 0.5948 0.5948 0.9032 0.9032 1.0047 1.0047 1.1217 1.1217 1.4288 1.4288 1.7401 1.7401 1.8067 1.8067 2.9675 2.9675 3.1267 3.1267 3.6032 3.6032 6.6924 6.6924 6.7993 6.7993 9.4248 9.4248 11.7354 11.7354 11.8201 11.8201 12.9077 12.9077 13.3155 13.3155 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 0.0000 0.0000 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 0.4961 ( 8483 PWs) bands (ev): -45.6262 -45.6262 -45.6240 -45.6240 -17.7363 -17.7363 -17.7261 -17.7261 -17.5870 -17.5870 -17.5559 -17.5559 -17.5384 -17.5384 -17.5112 -17.5112 -16.3991 -16.3991 -16.1518 -16.1518 -16.1409 -16.1409 -15.9994 -15.9994 -15.7318 -15.7318 -15.6846 -15.6846 -3.9580 -3.9580 -3.8464 -3.8464 -3.6754 -3.6754 -3.0073 -3.0073 -2.8404 -2.8404 -2.2924 -2.2924 -1.6075 -1.6075 -1.4055 -1.4055 -1.0004 -1.0004 0.2937 0.2937 0.5370 0.5370 0.6862 0.6862 0.8146 0.8146 1.0260 1.0260 1.1536 1.1536 1.5476 1.5476 1.6781 1.6781 1.9099 1.9099 2.9647 2.9647 3.1146 3.1146 3.5736 3.5736 6.6342 6.6342 6.7942 6.7942 10.2758 10.2758 11.8891 11.8891 12.0994 12.0994 12.2023 12.2023 12.9612 12.9612 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 0.0000 0.0000 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 ( 8514 PWs) bands (ev): -45.6256 -45.6256 -45.6247 -45.6247 -17.7591 -17.7591 -17.7278 -17.7278 -17.5990 -17.5990 -17.5604 -17.5604 -17.5364 -17.5364 -17.5064 -17.5064 -16.6113 -16.6113 -16.0873 -16.0873 -16.0050 -16.0050 -15.8604 -15.8604 -15.8328 -15.8328 -15.6549 -15.6549 -4.1188 -4.1188 -3.6863 -3.6863 -3.6022 -3.6022 -3.0083 -3.0083 -2.8591 -2.8591 -1.9217 -1.9217 -1.5809 -1.5809 -1.3997 -1.3997 -1.1804 -1.1804 0.4121 0.4121 0.4309 0.4309 0.5591 0.5591 0.7681 0.7681 0.9133 0.9133 1.1526 1.1526 1.2178 1.2178 1.5231 1.5231 1.9868 1.9868 2.8573 2.8573 3.1590 3.1590 3.6089 3.6089 6.8749 6.8749 7.0339 7.0339 10.0061 10.0061 10.3746 10.3746 11.3306 11.3306 13.5326 13.5326 13.8197 13.8197 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 0.0000 0.0000 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 0.2480 ( 8515 PWs) bands (ev): -45.6256 -45.6256 -45.6247 -45.6247 -17.7478 -17.7478 -17.7265 -17.7265 -17.5920 -17.5920 -17.5599 -17.5599 -17.5354 -17.5354 -17.5073 -17.5073 -16.5649 -16.5649 -16.1426 -16.1426 -16.1048 -16.1048 -15.7858 -15.7858 -15.7518 -15.7518 -15.7264 -15.7264 -3.9681 -3.9681 -3.8066 -3.8066 -3.6997 -3.6997 -3.0641 -3.0641 -2.9087 -2.9087 -2.0508 -2.0508 -1.5485 -1.5485 -1.3719 -1.3719 -1.1431 -1.1431 0.4207 0.4207 0.4660 0.4660 0.5981 0.5981 0.9440 0.9440 1.0404 1.0404 1.1232 1.1232 1.3220 1.3220 1.6216 1.6216 1.8539 1.8539 2.9970 2.9970 3.1257 3.1257 3.6091 3.6091 6.6643 6.6643 6.7326 6.7326 10.3450 10.3450 10.7316 10.7316 11.6128 11.6128 13.1403 13.1403 13.6211 13.6211 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 0.0000 0.0000 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 0.4961 ( 8513 PWs) bands (ev): -45.6256 -45.6256 -45.6247 -45.6247 -17.7400 -17.7400 -17.7257 -17.7257 -17.5886 -17.5886 -17.5579 -17.5579 -17.5344 -17.5344 -17.5077 -17.5077 -16.3903 -16.3903 -16.1706 -16.1706 -16.1634 -16.1634 -15.9644 -15.9644 -15.7360 -15.7360 -15.6822 -15.6822 -3.9705 -3.9705 -3.8562 -3.8562 -3.6302 -3.6302 -3.0608 -3.0608 -2.8894 -2.8894 -2.3162 -2.3162 -1.5931 -1.5931 -1.3881 -1.3881 -0.9805 -0.9805 0.3565 0.3565 0.5383 0.5383 0.6826 0.6826 0.8298 0.8298 1.0874 1.0874 1.2175 1.2175 1.5623 1.5623 1.6854 1.6854 1.7987 1.7987 2.9399 2.9399 3.1543 3.1543 3.5971 3.5971 6.5084 6.5084 6.6980 6.6980 11.0363 11.0363 11.2988 11.2988 11.9618 11.9618 12.6015 12.6015 12.6973 12.6973 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 0.0000 0.0000 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 0.2480 ( 8521 PWs) bands (ev): -45.6269 -45.6269 -45.6235 -45.6235 -17.7354 -17.7354 -17.7228 -17.7228 -17.5836 -17.5836 -17.5539 -17.5539 -17.5411 -17.5411 -17.5176 -17.5176 -16.6641 -16.6641 -16.0744 -16.0744 -16.0347 -16.0347 -15.8034 -15.8034 -15.7679 -15.7679 -15.7449 -15.7449 -4.0841 -4.0841 -3.7810 -3.7810 -3.6765 -3.6765 -2.9220 -2.9220 -2.7903 -2.7903 -2.0492 -2.0492 -1.6086 -1.6086 -1.4480 -1.4480 -1.2806 -1.2806 0.3728 0.3728 0.4348 0.4348 0.6096 0.6096 0.8858 0.8858 0.9824 0.9824 1.0769 1.0769 1.5562 1.5562 1.7666 1.7666 1.8982 1.8982 2.8950 2.8950 3.1345 3.1345 3.5876 3.5876 6.7958 6.7958 6.9299 6.9299 8.6461 8.6461 12.1519 12.1519 12.4213 12.4213 12.8295 12.8295 12.9906 12.9906 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 0.0000 0.0000 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 0.4961 ( 8500 PWs) bands (ev): -45.6268 -45.6268 -45.6234 -45.6234 -17.7351 -17.7351 -17.7244 -17.7244 -17.5845 -17.5845 -17.5526 -17.5526 -17.5434 -17.5434 -17.5153 -17.5153 -16.4161 -16.4161 -16.1192 -16.1192 -16.1027 -16.1027 -16.0461 -16.0461 -15.7355 -15.7355 -15.6903 -15.6903 -3.9373 -3.9373 -3.8357 -3.8357 -3.7318 -3.7318 -2.9165 -2.9165 -2.7728 -2.7728 -2.2435 -2.2435 -1.6329 -1.6329 -1.4289 -1.4289 -1.0581 -1.0581 0.1997 0.1997 0.5338 0.5338 0.6940 0.6940 0.7816 0.7816 0.9704 0.9704 1.0343 1.0343 1.3968 1.3968 1.8688 1.8688 2.0394 2.0394 2.9798 2.9798 3.0349 3.0349 3.5344 3.5344 6.8240 6.8240 7.0118 7.0118 9.6236 9.6236 11.4655 11.4655 12.3723 12.3723 12.7911 12.7911 13.3354 13.3354 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 0.0000 0.0000 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 0.2480 ( 8518 PWs) bands (ev): -45.6261 -45.6261 -45.6243 -45.6243 -17.7415 -17.7415 -17.7318 -17.7318 -17.5896 -17.5896 -17.5701 -17.5701 -17.5264 -17.5264 -17.5140 -17.5140 -16.5708 -16.5708 -16.1186 -16.1186 -16.0606 -16.0606 -15.8100 -15.8100 -15.7737 -15.7737 -15.7414 -15.7414 -4.0010 -4.0010 -3.7894 -3.7894 -3.6812 -3.6812 -3.0333 -3.0333 -2.8249 -2.8249 -2.0525 -2.0525 -1.6178 -1.6178 -1.3462 -1.3462 -1.1174 -1.1174 0.3464 0.3464 0.4241 0.4241 0.5826 0.5826 0.8842 0.8842 0.9776 0.9776 1.0907 1.0907 1.3382 1.3382 1.7645 1.7645 1.8284 1.8284 2.9345 2.9345 3.1246 3.1246 3.5979 3.5979 6.8299 6.8299 6.8628 6.8628 9.6919 9.6919 10.9431 10.9431 12.3236 12.3236 12.7561 12.7561 13.2033 13.2033 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 0.0000 0.0000 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 0.4961 ( 8503 PWs) bands (ev): -45.6260 -45.6260 -45.6242 -45.6242 -17.7357 -17.7357 -17.7298 -17.7298 -17.5855 -17.5855 -17.5679 -17.5679 -17.5268 -17.5268 -17.5135 -17.5135 -16.3753 -16.3753 -16.1553 -16.1553 -16.1352 -16.1352 -16.0028 -16.0028 -15.7560 -15.7560 -15.6805 -15.6805 -3.9579 -3.9579 -3.8458 -3.8458 -3.6553 -3.6553 -3.0425 -3.0425 -2.8106 -2.8106 -2.2932 -2.2932 -1.6453 -1.6453 -1.3740 -1.3740 -0.9614 -0.9614 0.2837 0.2837 0.5167 0.5167 0.6886 0.6886 0.8304 0.8304 0.9842 0.9842 1.1551 1.1551 1.5119 1.5119 1.6626 1.6626 1.9534 1.9534 2.9058 2.9058 3.1371 3.1371 3.5780 3.5780 6.5706 6.5706 6.9214 6.9214 10.4875 10.4875 11.4332 11.4332 12.1821 12.1821 12.3740 12.3740 12.9048 12.9048 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 0.0000 0.0000 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 0.2480 ( 8507 PWs) bands (ev): -45.6262 -45.6262 -45.6241 -45.6241 -17.7459 -17.7459 -17.7273 -17.7273 -17.5956 -17.5956 -17.5572 -17.5572 -17.5381 -17.5381 -17.5111 -17.5111 -16.5788 -16.5788 -16.0748 -16.0748 -16.0517 -16.0517 -15.8269 -15.8269 -15.7858 -15.7858 -15.7574 -15.7574 -4.0161 -4.0161 -3.7820 -3.7820 -3.6750 -3.6750 -2.9750 -2.9750 -2.8106 -2.8106 -2.0546 -2.0546 -1.5750 -1.5750 -1.4017 -1.4017 -1.1423 -1.1423 0.3318 0.3318 0.3915 0.3915 0.5723 0.5723 0.8472 0.8472 1.0028 1.0028 1.0687 1.0687 1.4542 1.4542 1.6712 1.6712 1.7870 1.7870 2.9619 2.9619 3.1100 3.1100 3.5835 3.5835 6.8627 6.8627 7.0644 7.0644 9.2901 9.2901 11.5174 11.5174 11.6634 11.6634 12.9975 12.9975 13.7564 13.7565 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 0.0000 0.0000 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 0.4961 ( 8483 PWs) bands (ev): -45.6262 -45.6262 -45.6240 -45.6240 -17.7393 -17.7393 -17.7267 -17.7267 -17.5914 -17.5914 -17.5549 -17.5549 -17.5384 -17.5384 -17.5109 -17.5109 -16.3681 -16.3681 -16.1385 -16.1385 -16.1229 -16.1229 -16.0266 -16.0266 -15.7535 -15.7535 -15.6950 -15.6950 -3.9483 -3.9483 -3.8380 -3.8380 -3.6767 -3.6767 -2.9866 -2.9866 -2.8083 -2.8083 -2.2869 -2.2869 -1.6229 -1.6229 -1.4022 -1.4022 -0.9617 -0.9617 0.2414 0.2414 0.5204 0.5204 0.6913 0.6913 0.7965 0.7965 0.9529 0.9529 1.1204 1.1204 1.5456 1.5456 1.6538 1.6538 1.9260 1.9260 2.9435 2.9435 3.1111 3.1111 3.5658 3.5658 6.6613 6.6613 7.0197 7.0197 10.1826 10.1826 11.7358 11.7358 11.9712 11.9712 12.1021 12.1021 13.4907 13.4907 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 0.0000 0.0000 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 0.2480 ( 8515 PWs) bands (ev): -45.6256 -45.6256 -45.6247 -45.6247 -17.7563 -17.7563 -17.7278 -17.7278 -17.6010 -17.6010 -17.5579 -17.5579 -17.5369 -17.5369 -17.5064 -17.5064 -16.5212 -16.5212 -16.0894 -16.0894 -16.0547 -16.0547 -15.8369 -15.8369 -15.8016 -15.8016 -15.7647 -15.7647 -3.9702 -3.9702 -3.7810 -3.7810 -3.6737 -3.6737 -3.0019 -3.0019 -2.8389 -2.8389 -2.0586 -2.0586 -1.5522 -1.5522 -1.3635 -1.3635 -1.0417 -1.0417 0.3154 0.3154 0.3637 0.3637 0.5167 0.5167 0.8348 0.8348 0.9485 0.9485 1.0704 1.0704 1.3849 1.3849 1.6265 1.6265 1.7802 1.7802 2.9888 2.9888 3.1045 3.1045 3.5762 3.5762 6.9842 6.9842 7.0561 7.0561 10.2467 10.2467 10.5219 10.5219 11.3240 11.3240 13.6238 13.6238 13.8359 13.8362 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 0.0000 0.0000 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 0.4961 ( 8513 PWs) bands (ev): -45.6256 -45.6256 -45.6247 -45.6247 -17.7448 -17.7448 -17.7266 -17.7266 -17.5946 -17.5946 -17.5568 -17.5568 -17.5353 -17.5353 -17.5072 -17.5072 -16.3382 -16.3382 -16.1491 -16.1491 -16.1389 -16.1389 -16.0102 -16.0102 -15.7619 -15.7619 -15.7036 -15.7036 -3.9549 -3.9549 -3.8417 -3.8417 -3.6330 -3.6330 -3.0230 -3.0230 -2.8467 -2.8467 -2.3143 -2.3143 -1.6068 -1.6068 -1.3894 -1.3894 -0.9023 -0.9023 0.2780 0.2780 0.5072 0.5072 0.6671 0.6671 0.8378 0.8378 0.9788 0.9788 1.1137 1.1137 1.5642 1.5642 1.6572 1.6572 1.8072 1.8072 2.9196 2.9196 3.1459 3.1459 3.5878 3.5878 6.6756 6.6756 6.9196 6.9196 10.9101 10.9101 11.1153 11.1153 11.6640 11.6640 12.7486 12.7486 12.8879 12.8879 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 0.0000 0.0000 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 4.5637 ev ! total energy = -461.37138281 Ry Harris-Foulkes estimate = -461.37138282 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.11322611 Ry hartree contribution = 166.59260983 Ry xc contribution = -103.39358756 Ry ewald contribution = -262.45717897 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Na2H6PtO6.save init_run : 2.61s CPU 2.75s WALL ( 1 calls) electrons : 81.87s CPU 84.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.21s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 70.44s CPU 71.12s WALL ( 11 calls) sum_band : 10.50s CPU 10.95s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 0.74s CPU 1.22s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.22s WALL ( 529 calls) cegterg : 68.78s CPU 69.37s WALL ( 253 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.59s WALL ( 253 calls) addusdens : 0.60s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 46.93s CPU 47.36s WALL ( 1077 calls) s_psi : 1.93s CPU 1.91s WALL ( 1077 calls) g_psi : 0.12s CPU 0.11s WALL ( 801 calls) cdiaghg : 13.09s CPU 13.27s WALL ( 1054 calls) cegterg:over : 2.84s CPU 2.84s WALL ( 801 calls) cegterg:upda : 2.44s CPU 2.44s WALL ( 801 calls) cegterg:last : 0.82s CPU 0.84s WALL ( 253 calls) cdiaghg:chol : 0.78s CPU 0.79s WALL ( 1054 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 1054 calls) cdiaghg:para : 1.05s CPU 1.01s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 42.23s CPU 42.67s WALL ( 1077 calls) h_psi:vnl : 4.44s CPU 4.47s WALL ( 1077 calls) add_vuspsi : 2.04s CPU 2.08s WALL ( 1077 calls) General routines calbec : 3.20s CPU 3.22s WALL ( 1330 calls) fft : 0.22s CPU 0.19s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 46.68s CPU 47.26s WALL ( 280108 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 15.14s CPU 15.14s WALL ( 280556 calls) PWSCF : 1m28.76s CPU 1m32.44s WALL This run was terminated on: 19:16:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=