Program PWSCF v.5.1.1 starts on 27Jun2015 at 15:29:50 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 9 2 1475 417 62 Max 22 10 3 1488 438 79 Sum 1027 439 139 71043 20343 3427 bravais-lattice index = 14 lattice parameter (alat) = 5.8582 a.u. unit-cell volume = 467.2764 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.858151 celldm(2)= 1.000000 celldm(3)= 2.683871 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 2.683871 ) 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 0.372596 ) PseudoPot. # 1 for O read from file: /home/autes/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 Pt read from file: /home/autes/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) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3419355 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3419355 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3419355 ) isym = 5 120 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 = 6 120 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3419355 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3419355 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3419355 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1241987), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1241987), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1241987), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1241987), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1241987), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1241987), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1241987), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1241987), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1241987), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1241987), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1241987), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1241987), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 71043 G-vectors FFT dimensions: ( 40, 40, 108) Smooth grid: 20343 G-vectors FFT dimensions: ( 25, 25, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 110, 52) NL pseudopotentials 0.10 Mb ( 55, 124) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1486) G-vector shells 0.01 Mb ( 708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 110, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 43.99965, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 62.4 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 70.3 secs total energy = -258.67732925 Ry Harris-Foulkes estimate = -260.09175197 Ry estimated scf accuracy < 3.13074013 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-03, avg # of iterations = 2.3 total cpu time spent up to now is 76.2 secs total energy = -259.50507423 Ry Harris-Foulkes estimate = -259.62181020 Ry estimated scf accuracy < 0.34466813 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 2.3 total cpu time spent up to now is 80.4 secs total energy = -259.57009250 Ry Harris-Foulkes estimate = -259.57796575 Ry estimated scf accuracy < 0.03417566 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 4.0 total cpu time spent up to now is 88.3 secs total energy = -259.59014326 Ry Harris-Foulkes estimate = -259.59608399 Ry estimated scf accuracy < 0.02188961 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 91.6 secs total energy = -259.59096862 Ry Harris-Foulkes estimate = -259.59183226 Ry estimated scf accuracy < 0.00323297 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 3.0 total cpu time spent up to now is 97.4 secs total energy = -259.59201524 Ry Harris-Foulkes estimate = -259.59205822 Ry estimated scf accuracy < 0.00019880 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 1.9 total cpu time spent up to now is 101.2 secs total energy = -259.59203694 Ry Harris-Foulkes estimate = -259.59204305 Ry estimated scf accuracy < 0.00003397 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-08, avg # of iterations = 3.8 total cpu time spent up to now is 108.6 secs total energy = -259.59204820 Ry Harris-Foulkes estimate = -259.59205706 Ry estimated scf accuracy < 0.00002634 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 3.2 total cpu time spent up to now is 113.6 secs total energy = -259.59205307 Ry Harris-Foulkes estimate = -259.59205723 Ry estimated scf accuracy < 0.00001721 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 1.6 total cpu time spent up to now is 117.1 secs total energy = -259.59205669 Ry Harris-Foulkes estimate = -259.59205609 Ry estimated scf accuracy < 0.00000064 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 124.8 secs total energy = -259.59205817 Ry Harris-Foulkes estimate = -259.59205788 Ry estimated scf accuracy < 0.00000186 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 128.1 secs total energy = -259.59205816 Ry Harris-Foulkes estimate = -259.59205820 Ry estimated scf accuracy < 0.00000079 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.6 secs total energy = -259.59205845 Ry Harris-Foulkes estimate = -259.59205834 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.9 total cpu time spent up to now is 140.6 secs total energy = -259.59205852 Ry Harris-Foulkes estimate = -259.59205847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.9 total cpu time spent up to now is 145.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2555 PWs) bands (ev): -10.2423 -10.2423 -9.8248 -9.8248 -8.5995 -8.5995 -8.0221 -8.0221 2.2139 2.2139 2.2861 2.2861 2.2898 2.2898 2.6368 2.6368 2.6518 2.6518 3.7022 3.7022 6.2064 6.2064 6.5948 6.5948 6.6396 6.6396 6.7696 6.7696 6.8041 6.8041 6.9974 6.9974 7.1341 7.1341 7.2496 7.2496 7.3918 7.3918 8.3647 8.3647 9.0561 9.0561 9.3816 9.3816 12.2008 12.2008 12.4102 12.4102 12.4933 12.4933 12.7070 12.7070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1242 ( 2536 PWs) bands (ev): -10.1592 -10.1592 -9.9573 -9.9573 -8.4283 -8.4283 -8.1465 -8.1465 2.2315 2.2315 2.2676 2.2676 2.4749 2.4749 2.6194 2.6194 2.7283 2.7283 3.2617 3.2617 6.5748 6.5748 6.6001 6.6001 6.7815 6.7815 6.8001 6.8001 6.8800 6.8800 7.0534 7.0534 7.1799 7.1799 7.1921 7.1921 7.3221 7.3221 7.8638 7.8638 9.1361 9.1361 9.3006 9.3006 12.2561 12.2561 12.3607 12.3607 12.5501 12.5501 12.6566 12.6566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2553 PWs) bands (ev): -10.1048 -10.1045 -9.6983 -9.6973 -8.6462 -8.6458 -8.1168 -8.1163 2.3107 2.3154 2.3604 2.3628 2.4849 2.4945 2.7187 2.7267 2.8005 2.8056 3.7847 3.7962 5.6930 5.7797 5.8781 5.9668 6.0671 6.0700 6.2675 6.2746 6.5919 6.6167 7.2495 7.2549 7.4714 7.4834 7.6481 7.6515 7.8329 7.8360 8.3347 8.3732 9.2910 9.3051 9.4262 9.4746 12.0045 12.0080 12.0786 12.0847 12.3602 12.3693 12.5338 12.5444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1242 ( 2557 PWs) bands (ev): -10.0247 -10.0246 -9.8290 -9.8285 -8.4853 -8.4850 -8.2281 -8.2278 2.2999 2.3017 2.3163 2.3182 2.6023 2.6044 2.6890 2.6922 2.9834 2.9873 3.4783 3.4804 5.7357 5.7597 5.8503 5.8833 6.1084 6.1105 6.2095 6.2106 6.9871 6.9914 7.2565 7.2607 7.5195 7.5240 7.6822 7.6862 7.7960 7.7981 8.0594 8.0665 9.3306 9.3410 9.4037 9.4199 12.0010 12.0024 12.0509 12.0529 12.3874 12.3905 12.4821 12.4888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2553 PWs) bands (ev): -9.7431 -9.7426 -9.3765 -9.3741 -8.7529 -8.7520 -8.3407 -8.3396 2.3504 2.3577 2.6789 2.7145 2.9648 3.0075 3.0323 3.0337 3.2303 3.2831 3.6895 3.7776 4.5234 4.6520 5.0396 5.1278 5.5422 5.5522 5.8137 5.8274 6.9771 7.0048 7.2808 7.2876 7.6051 7.6536 7.9906 8.0643 8.1746 8.1791 8.2620 8.2880 9.3121 9.3304 9.4653 9.5030 11.2473 11.2607 11.8420 11.8537 12.1552 12.1740 12.3974 12.3976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1242 ( 2562 PWs) bands (ev): -9.6738 -9.6738 -9.5009 -9.4996 -8.6167 -8.6162 -8.4209 -8.4201 2.4049 2.4093 2.5643 2.5738 2.9395 2.9474 2.9896 2.9908 3.5131 3.5530 3.7179 3.7658 4.5606 4.6267 4.8247 4.8849 5.6082 5.6104 5.7407 5.7466 7.0892 7.1028 7.2312 7.2392 7.7958 7.8038 8.0195 8.0450 8.1688 8.1720 8.2330 8.2385 9.3183 9.3218 9.3984 9.4175 11.3859 11.3925 11.6904 11.6917 12.2085 12.2140 12.3330 12.3342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2551 PWs) bands (ev): -9.3335 -9.3329 -9.0563 -9.0527 -8.8120 -8.8110 -8.5303 -8.5282 2.2891 2.3143 2.5441 2.5906 3.1480 3.1538 3.3399 3.3452 3.5868 3.6925 3.8479 3.9588 4.2094 4.2308 5.2759 5.2786 5.5080 5.5135 5.8075 5.8350 6.6727 6.7021 7.3167 7.3385 7.5608 7.5814 7.8516 7.9307 8.0536 8.1038 8.1340 8.1821 8.8884 8.9416 9.1294 9.2110 10.9898 10.9992 11.8478 11.8478 12.1402 12.1620 12.4051 12.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1242 ( 2546 PWs) bands (ev): -9.2851 -9.2850 -9.1603 -9.1585 -8.7060 -8.7055 -8.5791 -8.5776 2.3647 2.3793 2.4976 2.5183 3.1949 3.2003 3.2920 3.2956 3.5793 3.6229 3.6849 3.7257 4.6052 4.6097 5.0866 5.0869 5.5891 5.5899 5.7374 5.7511 6.8264 6.8456 7.1478 7.1523 7.6747 7.6764 7.8088 7.8473 8.0992 8.1173 8.1365 8.1558 8.9406 8.9634 9.0512 9.1028 11.2292 11.2311 11.6513 11.6577 12.2087 12.2155 12.3414 12.3432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2541 PWs) bands (ev): -9.1640 -9.1638 -9.0002 -8.9991 -8.6899 -8.6898 -8.5072 -8.5061 1.8838 1.8930 2.1300 2.1419 3.1603 3.1673 3.4068 3.4112 3.9537 3.9710 4.6585 4.6723 4.7268 4.7740 5.1666 5.1961 5.8449 5.8586 6.2383 6.2571 6.7340 6.7769 7.0258 7.1271 7.1871 7.2778 7.4642 7.6046 7.7174 7.7323 7.8244 7.8290 8.4797 8.5590 8.5881 8.6901 11.3776 11.3972 11.7892 11.8086 12.2478 12.2493 12.5112 12.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1242 ( 2538 PWs) bands (ev): -9.1326 -9.1325 -9.0548 -9.0540 -8.6305 -8.6303 -8.5432 -8.5424 1.9401 1.9449 2.0627 2.0683 3.2175 3.2204 3.3397 3.3422 4.0799 4.0889 4.3922 4.3932 4.9415 4.9641 5.1534 5.1572 5.9522 5.9547 6.1444 6.1540 6.8023 6.8488 6.9802 7.0051 7.2805 7.3443 7.4326 7.4809 7.7471 7.7525 7.8014 7.8016 8.5284 8.5693 8.5833 8.6330 11.4847 11.4936 11.6897 11.7001 12.3141 12.3150 12.4463 12.4468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2557 PWs) bands (ev): -9.8536 -9.8532 -9.4722 -9.4703 -8.7242 -8.7234 -8.2770 -8.2762 2.3706 2.3777 2.6069 2.6182 2.7705 2.7923 2.9340 2.9732 3.1095 3.1132 3.8265 3.8485 5.0297 5.1349 5.1856 5.3240 5.3884 5.4727 5.5919 5.6982 7.0832 7.1066 7.4128 7.4323 7.5337 7.5903 7.6941 7.7435 8.2004 8.2276 8.4279 8.4815 9.3620 9.3973 9.4120 9.4787 11.5446 11.5589 11.8701 11.8901 12.2088 12.2120 12.2454 12.2727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1242 ( 2558 PWs) bands (ev): -9.7804 -9.7804 -9.5991 -9.5981 -8.5806 -8.5801 -8.3663 -8.3657 2.3881 2.3921 2.5040 2.5072 2.7998 2.8075 2.9056 2.9216 3.3751 3.3827 3.7264 3.7359 5.0418 5.0986 5.1342 5.1973 5.4231 5.4484 5.5105 5.5796 7.2752 7.2970 7.4154 7.4366 7.6096 7.6102 7.7467 7.7502 8.2190 8.2214 8.3520 8.3823 9.3746 9.3955 9.4001 9.4323 11.5773 11.5806 11.7641 11.7796 12.1782 12.1855 12.2920 12.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2548 PWs) bands (ev): -9.4507 -9.4501 -9.1330 -9.1291 -8.8210 -8.8190 -8.4993 -8.4979 2.4778 2.4905 2.8126 2.8724 3.0556 3.0891 3.2596 3.2874 3.5347 3.6469 3.6828 3.7947 4.2511 4.3012 4.8367 4.9619 5.0878 5.2483 5.4920 5.5544 7.0209 7.0443 7.4449 7.4758 7.5643 7.6100 7.7167 7.7890 8.3782 8.4100 8.4604 8.5219 9.0589 9.1113 9.2459 9.3269 11.1403 11.1598 11.8195 11.8326 11.9910 12.0508 12.1121 12.1420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1242 ( 2542 PWs) bands (ev): -9.3944 -9.3943 -9.2496 -9.2478 -8.7023 -8.7015 -8.5556 -8.5545 2.5509 2.5640 2.7491 2.7741 3.0380 3.0602 3.1589 3.1827 3.6283 3.6895 3.7555 3.8218 4.4400 4.4836 4.7933 4.8360 5.1436 5.2132 5.3211 5.3812 7.1341 7.1663 7.3405 7.3897 7.6231 7.6939 7.7245 7.7753 8.4045 8.4202 8.4676 8.5112 9.0953 9.1229 9.2086 9.2593 11.2711 11.2770 11.5928 11.6114 12.0401 12.0932 12.1403 12.1908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2527 PWs) bands (ev): -9.1445 -9.1437 -8.9426 -8.9390 -8.7936 -8.7921 -8.5844 -8.5826 2.2496 2.2761 2.4561 2.4909 3.1146 3.1608 3.2582 3.2950 3.8875 3.9649 4.3072 4.3680 4.5445 4.5727 5.0284 5.1180 5.3742 5.4373 5.5339 5.5828 6.6853 6.7159 7.0925 7.1230 7.5390 7.6132 7.7248 7.7526 7.9318 7.9703 8.1246 8.1577 8.7436 8.8170 8.9716 9.0512 11.2450 11.2791 11.7946 11.8227 12.0868 12.1093 12.2009 12.2127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1242 ( 2541 PWs) bands (ev): -9.1109 -9.1103 -9.0200 -9.0183 -8.7136 -8.7129 -8.6191 -8.6178 2.3052 2.3207 2.4142 2.4316 3.1420 3.1957 3.2326 3.2786 3.9028 3.9675 4.0784 4.1103 4.8331 4.8944 5.0453 5.1228 5.3902 5.4201 5.4861 5.5237 6.7351 6.7682 6.9468 6.9625 7.6210 7.6640 7.7146 7.7279 7.9670 8.0047 8.0896 8.1209 8.8240 8.8571 8.9357 8.9823 11.3658 11.3808 11.6294 11.6549 12.1358 12.1583 12.2025 12.2257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2530 PWs) bands (ev): -9.0931 -9.0916 -8.9648 -8.9626 -8.6769 -8.6762 -8.5364 -8.5363 1.9991 2.0151 2.2440 2.2650 3.1169 3.1693 3.3014 3.3502 4.2243 4.3260 4.6319 4.6484 4.9459 4.9694 5.1406 5.1571 5.3449 5.3521 5.7843 5.8157 6.5959 6.7421 6.7779 6.8863 7.3127 7.3246 7.3515 7.4198 7.9171 7.9343 7.9995 8.0744 8.6799 8.6841 8.7388 8.7415 11.5425 11.6104 11.6533 11.6941 12.1572 12.1734 12.2851 12.2894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1242 ( 2530 PWs) bands (ev): -9.0679 -9.0670 -9.0051 -9.0042 -8.6328 -8.6327 -8.5641 -8.5639 2.0520 2.0618 2.1765 2.1842 3.1648 3.2024 3.2834 3.2929 4.3396 4.4308 4.5982 4.6505 4.9022 4.9297 5.0944 5.1180 5.4129 5.4534 5.6656 5.6735 6.6883 6.7803 6.8056 6.8356 7.3227 7.3386 7.3604 7.4107 7.9359 7.9478 8.0068 8.0396 8.6940 8.6948 8.7251 8.7254 11.5612 11.5817 11.6161 11.6471 12.2066 12.2125 12.2624 12.2760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2534 PWs) bands (ev): -9.0955 -9.0947 -8.9022 -8.8907 -8.8486 -8.8398 -8.6715 -8.6696 2.6714 2.7390 2.8164 2.8215 2.9552 2.9684 3.3681 3.4473 3.8242 3.8456 3.9738 4.0387 4.4396 4.4731 4.7041 4.7214 4.7818 4.8493 5.6150 5.6392 6.5874 6.6410 7.1770 7.2212 7.7503 7.7692 7.7793 7.7981 8.0785 8.0987 8.3266 8.3528 8.9177 8.9707 9.2031 9.2487 11.4350 11.4524 11.6177 11.6913 11.8013 11.8914 11.9642 12.0041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1242 ( 2540 PWs) bands (ev): -9.0665 -9.0664 -8.9793 -8.9766 -8.7707 -8.7694 -8.6926 -8.6912 2.7040 2.7296 2.8386 2.8501 2.9995 3.0021 3.2394 3.2905 3.8474 3.8632 3.9840 4.0142 4.4666 4.4709 4.6529 4.6529 5.0497 5.0652 5.4568 5.4700 6.7318 6.7667 7.0248 7.0391 7.7623 7.7705 7.7912 7.7961 8.1525 8.1615 8.2849 8.2999 9.0251 9.0374 9.1640 9.1971 11.4191 11.4256 11.4973 11.5058 11.9593 11.9624 12.0074 12.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2529 PWs) bands (ev): -8.9523 -8.9501 -8.8478 -8.8429 -8.7717 -8.7677 -8.6580 -8.6578 2.5427 2.5767 2.7306 2.7723 3.0868 3.1347 3.2282 3.2814 4.0640 4.1324 4.2050 4.2636 4.6789 4.8059 4.9010 4.9413 5.0306 5.0920 5.4198 5.5196 6.3234 6.3848 6.6377 6.7205 7.2763 7.3515 7.4040 7.4557 8.2126 8.2751 8.3356 8.4384 8.9370 8.9913 9.1115 9.1629 11.4728 11.5277 11.6474 11.7241 11.8293 11.8871 12.0016 12.0551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1242 ( 2539 PWs) bands (ev): -8.9381 -8.9368 -8.8812 -8.8796 -8.7344 -8.7325 -8.6733 -8.6723 2.5728 2.5992 2.6834 2.7144 3.0880 3.1586 3.2233 3.2871 4.1079 4.2036 4.2095 4.2828 4.6608 4.7181 4.8488 4.9018 5.0989 5.1548 5.4071 5.4699 6.4008 6.4442 6.5651 6.6058 7.3298 7.3576 7.4129 7.4428 8.2540 8.2939 8.3361 8.4041 8.9955 9.0142 9.0745 9.1112 11.4866 11.5398 11.5975 11.6515 11.8934 11.9338 11.9960 12.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -8.8353 -8.8288 -8.8165 -8.8165 -8.7487 -8.7487 -8.7330 -8.7330 2.9348 2.9348 2.9798 2.9960 3.2902 3.2902 3.3413 3.3413 3.6620 3.6706 3.6706 3.6949 4.8811 4.8811 4.9663 4.9663 5.2289 5.2321 5.3862 5.3862 6.2706 6.2706 6.2951 6.3697 7.1174 7.1267 7.1267 7.1912 8.5691 8.5691 8.6631 8.6631 9.0295 9.0855 9.0855 9.1095 11.4219 11.4219 11.5803 11.7324 11.7682 11.7682 12.0481 12.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1242 ( 2535 PWs) bands (ev): -8.8337 -8.8304 -8.8165 -8.8165 -8.7488 -8.7488 -8.7330 -8.7330 2.9519 2.9601 2.9604 2.9604 3.2297 3.2297 3.3015 3.3015 3.7337 3.7510 3.7817 3.7817 4.8448 4.8448 4.9543 4.9543 5.1763 5.1764 5.3772 5.3772 6.3004 6.3004 6.3380 6.3745 7.1220 7.1220 7.1356 7.1725 8.5785 8.5785 8.6544 8.6544 9.0472 9.0637 9.0637 9.0873 11.5745 11.5745 11.6131 11.6892 11.7644 11.7644 11.9069 11.9069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8588 ev ! total energy = -259.59205858 Ry Harris-Foulkes estimate = -259.59205852 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.89039354 Ry hartree contribution = 49.11911077 Ry xc contribution = -76.61010940 Ry ewald contribution = -208.21066642 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file PtO2.save init_run : 5.24s CPU 28.22s WALL ( 1 calls) electrons : 77.65s CPU 82.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 5.54s WALL ( 1 calls) potinit : 0.36s CPU 2.82s WALL ( 1 calls) Called by electrons: c_bands : 65.40s CPU 67.85s WALL ( 15 calls) sum_band : 8.70s CPU 9.51s WALL ( 15 calls) v_of_rho : 0.22s CPU 1.65s WALL ( 16 calls) v_h : 0.07s CPU 0.11s WALL ( 16 calls) v_xc : 0.15s CPU 0.99s WALL ( 16 calls) newd : 2.60s CPU 3.15s WALL ( 16 calls) mix_rho : 0.49s CPU 1.52s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.13s WALL ( 744 calls) cegterg : 63.43s CPU 65.27s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.92s CPU 1.09s WALL ( 360 calls) addusdens : 0.89s CPU 0.93s WALL ( 15 calls) Called by *egterg: h_psi : 32.29s CPU 34.07s WALL ( 1318 calls) s_psi : 3.52s CPU 3.88s WALL ( 1318 calls) g_psi : 0.05s CPU 0.09s WALL ( 934 calls) cdiaghg : 17.78s CPU 20.15s WALL ( 1294 calls) cegterg:over : 5.39s CPU 5.08s WALL ( 934 calls) cegterg:upda : 0.50s CPU 0.79s WALL ( 934 calls) cegterg:last : 0.31s CPU 0.46s WALL ( 385 calls) Called by h_psi: h_psi:vloc : 24.99s CPU 26.08s WALL ( 1318 calls) h_psi:vnl : 7.28s CPU 7.92s WALL ( 1318 calls) add_vuspsi : 2.42s CPU 2.95s WALL ( 1318 calls) General routines calbec : 6.37s CPU 6.27s WALL ( 1678 calls) fft : 0.81s CPU 2.65s WALL ( 480 calls) ffts : 0.05s CPU 0.07s WALL ( 124 calls) fftw : 28.02s CPU 28.54s WALL ( 241884 calls) interpolate : 0.15s CPU 0.29s WALL ( 124 calls) Parallel routines fft_scatter : 19.46s CPU 18.80s WALL ( 242488 calls) PWSCF : 1m28.48s CPU 2m31.92s WALL This run was terminated on: 15:32:18 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=