Program PWSCF v.5.1.1 starts on 20Jul2015 at 6:47: 0 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 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 33 19 5 1723 757 116 Max 34 20 6 1734 773 124 Sum 1585 921 261 83063 36667 5665 bravais-lattice index = 14 lattice parameter (alat) = 7.8034 a.u. unit-cell volume = 843.4934 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.803434 celldm(2)= 1.007531 celldm(3)= 1.797138 celldm(4)= 0.197230 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.007531 0.000000 ) a(3) = ( 0.000000 0.354449 1.761837 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.992525 -0.199677 ) b(3) = ( 0.000000 0.000000 0.567589 ) 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1891965), wk = 0.0266667 k( 3) = ( 0.0000000 0.1985050 -0.0399355), wk = 0.0266667 k( 4) = ( 0.0000000 0.1985050 0.1492610), wk = 0.0266667 k( 5) = ( 0.0000000 0.1985050 -0.2291320), wk = 0.0266667 k( 6) = ( 0.0000000 0.3970100 -0.0798710), wk = 0.0266667 k( 7) = ( 0.0000000 0.3970100 0.1093255), wk = 0.0266667 k( 8) = ( 0.0000000 0.3970100 -0.2690675), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.1891965), wk = 0.0533333 k( 11) = ( 0.2000000 0.1985050 -0.0399355), wk = 0.0533333 k( 12) = ( 0.2000000 0.1985050 0.1492610), wk = 0.0533333 k( 13) = ( 0.2000000 0.1985050 -0.2291320), wk = 0.0533333 k( 14) = ( 0.2000000 0.3970100 -0.0798710), wk = 0.0533333 k( 15) = ( 0.2000000 0.3970100 0.1093255), wk = 0.0533333 k( 16) = ( 0.2000000 0.3970100 -0.2690675), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.1891965), wk = 0.0533333 k( 19) = ( 0.4000000 0.1985050 -0.0399355), wk = 0.0533333 k( 20) = ( 0.4000000 0.1985050 0.1492610), wk = 0.0533333 k( 21) = ( 0.4000000 0.1985050 -0.2291320), wk = 0.0533333 k( 22) = ( 0.4000000 0.3970100 -0.0798710), wk = 0.0533333 k( 23) = ( 0.4000000 0.3970100 0.1093255), wk = 0.0533333 k( 24) = ( 0.4000000 0.3970100 -0.2690675), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 83063 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 36667 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 200, 76) NL pseudopotentials 0.26 Mb ( 100, 168) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1733) G-vector shells 0.01 Mb ( 1694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 200, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 53.5 secs per-process dynamical memory: 28.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 72.8 secs total energy = -300.53149247 Ry Harris-Foulkes estimate = -301.87062219 Ry estimated scf accuracy < 3.33126213 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-03, avg # of iterations = 1.1 total cpu time spent up to now is 80.3 secs total energy = -300.31702892 Ry Harris-Foulkes estimate = -300.74598058 Ry estimated scf accuracy < 0.76321148 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 4.6 total cpu time spent up to now is 99.9 secs total energy = -300.85393860 Ry Harris-Foulkes estimate = -301.10581475 Ry estimated scf accuracy < 0.69248113 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 106.9 secs total energy = -300.75451067 Ry Harris-Foulkes estimate = -300.88477325 Ry estimated scf accuracy < 0.22607622 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 3.2 total cpu time spent up to now is 121.7 secs total energy = -300.96496134 Ry Harris-Foulkes estimate = -300.96554343 Ry estimated scf accuracy < 0.19263398 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 128.6 secs total energy = -300.89487667 Ry Harris-Foulkes estimate = -300.96568541 Ry estimated scf accuracy < 0.19146232 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 135.6 secs total energy = -300.90277087 Ry Harris-Foulkes estimate = -300.90322835 Ry estimated scf accuracy < 0.05570815 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 3.0 total cpu time spent up to now is 144.5 secs total energy = -300.90747010 Ry Harris-Foulkes estimate = -300.90756894 Ry estimated scf accuracy < 0.04314993 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-05, avg # of iterations = 2.6 total cpu time spent up to now is 153.1 secs total energy = -300.89591379 Ry Harris-Foulkes estimate = -300.91063499 Ry estimated scf accuracy < 0.03022848 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 3.9 total cpu time spent up to now is 168.2 secs total energy = -300.90915233 Ry Harris-Foulkes estimate = -300.90918342 Ry estimated scf accuracy < 0.00922492 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.3 total cpu time spent up to now is 175.5 secs total energy = -300.91364091 Ry Harris-Foulkes estimate = -300.90924786 Ry estimated scf accuracy < 0.00912677 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.7 total cpu time spent up to now is 183.1 secs total energy = -300.91625120 Ry Harris-Foulkes estimate = -300.91433417 Ry estimated scf accuracy < 0.02104481 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.5 total cpu time spent up to now is 191.5 secs total energy = -300.91703651 Ry Harris-Foulkes estimate = -300.91684307 Ry estimated scf accuracy < 0.02968207 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 198.5 secs total energy = -300.91785044 Ry Harris-Foulkes estimate = -300.91723383 Ry estimated scf accuracy < 0.03195848 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 205.4 secs total energy = -300.91658881 Ry Harris-Foulkes estimate = -300.91801384 Ry estimated scf accuracy < 0.03525014 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 212.4 secs total energy = -300.90690280 Ry Harris-Foulkes estimate = -300.91667373 Ry estimated scf accuracy < 0.03313364 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 3.3 total cpu time spent up to now is 221.9 secs total energy = -300.90529324 Ry Harris-Foulkes estimate = -300.90830803 Ry estimated scf accuracy < 0.00990486 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.5 total cpu time spent up to now is 231.3 secs total energy = -300.90631567 Ry Harris-Foulkes estimate = -300.90682068 Ry estimated scf accuracy < 0.00143337 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 5.1 total cpu time spent up to now is 246.0 secs total energy = -300.90666608 Ry Harris-Foulkes estimate = -300.90672740 Ry estimated scf accuracy < 0.00011829 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 4.0 total cpu time spent up to now is 262.6 secs total energy = -300.90677269 Ry Harris-Foulkes estimate = -300.90678660 Ry estimated scf accuracy < 0.00014691 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 269.6 secs total energy = -300.90673595 Ry Harris-Foulkes estimate = -300.90677354 Ry estimated scf accuracy < 0.00011219 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 276.6 secs total energy = -300.90672791 Ry Harris-Foulkes estimate = -300.90674197 Ry estimated scf accuracy < 0.00003057 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 290.0 secs total energy = -300.90674392 Ry Harris-Foulkes estimate = -300.90674712 Ry estimated scf accuracy < 0.00000873 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.2 total cpu time spent up to now is 297.1 secs total energy = -300.90674346 Ry Harris-Foulkes estimate = -300.90674436 Ry estimated scf accuracy < 0.00000253 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 4.0 total cpu time spent up to now is 311.7 secs total energy = -300.90674478 Ry Harris-Foulkes estimate = -300.90674504 Ry estimated scf accuracy < 0.00000053 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.25E-10, avg # of iterations = 3.2 total cpu time spent up to now is 322.1 secs total energy = -300.90674488 Ry Harris-Foulkes estimate = -300.90674489 Ry estimated scf accuracy < 0.00000004 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-11, avg # of iterations = 3.2 total cpu time spent up to now is 335.4 secs total energy = -300.90674490 Ry Harris-Foulkes estimate = -300.90674490 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.1 total cpu time spent up to now is 343.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4593 PWs) bands (ev): -15.1398 -15.1398 -14.3840 -14.3840 -13.2100 -13.2100 -12.4686 -12.4686 -12.3052 -12.3052 -12.2381 -12.2381 -11.6643 -11.6643 -11.6595 -11.6595 -3.6177 -3.6177 -3.2193 -3.2193 -1.2412 -1.2412 -1.1387 -1.1387 -0.9228 -0.9228 -0.5035 -0.5035 0.3817 0.3817 0.7097 0.7097 1.2780 1.2780 1.3079 1.3079 1.8201 1.8201 2.3174 2.3174 2.8369 2.8369 2.9762 2.9762 3.1517 3.1517 3.1683 3.1683 3.6239 3.6239 3.6497 3.6497 4.3383 4.3383 4.5097 4.5097 4.5367 4.5367 5.0969 5.0969 5.2896 5.2896 5.7793 5.7793 7.7432 7.7432 9.6450 9.6450 13.2256 13.2256 13.9165 13.9165 13.9570 13.9570 14.7086 14.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1892 ( 4578 PWs) bands (ev): -15.0256 -15.0255 -14.6176 -14.6174 -12.9643 -12.9636 -12.4655 -12.4654 -12.3276 -12.3271 -12.3112 -12.3108 -11.7555 -11.7551 -11.6046 -11.6041 -3.5726 -3.5722 -3.2350 -3.2345 -1.3233 -1.3227 -1.2261 -1.2247 -0.8182 -0.8178 -0.6356 -0.6345 0.3276 0.3303 0.6074 0.6095 1.3068 1.3090 1.5161 1.5178 2.1995 2.2016 2.4961 2.4995 2.8024 2.8069 3.0060 3.0070 3.0896 3.0959 3.3537 3.3551 3.4206 3.4263 3.6018 3.6042 4.0846 4.0878 4.2059 4.2131 4.6821 4.6853 4.9409 4.9486 5.4401 5.4478 5.6656 5.6696 8.1992 8.2016 9.1250 9.1278 13.4601 13.4621 13.7774 13.7796 14.2245 14.2256 14.8099 14.8148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985-0.0399 ( 4605 PWs) bands (ev): -14.9826 -14.9825 -14.3007 -14.3002 -13.1592 -13.1583 -12.5909 -12.5893 -12.4045 -12.4027 -12.2952 -12.2938 -11.7903 -11.7885 -11.7261 -11.7248 -3.4698 -3.4691 -2.8762 -2.8740 -1.6455 -1.6419 -1.1837 -1.1822 -0.8174 -0.8161 -0.3560 -0.3504 0.2733 0.2750 0.5288 0.5307 1.2425 1.2444 1.4553 1.4579 1.7486 1.7554 2.2239 2.2330 2.5804 2.5839 2.9015 2.9028 3.1699 3.1747 3.3931 3.4020 3.5577 3.5600 3.7126 3.7153 4.1630 4.1665 4.4793 4.4805 4.5828 4.5910 5.2298 5.2380 5.4692 5.4706 5.5189 5.5225 8.4703 8.4735 10.1702 10.1724 13.0990 13.1060 13.6777 13.6832 14.4479 14.4529 14.9504 14.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985 0.1493 ( 4605 PWs) bands (ev): -14.9393 -14.9392 -14.3862 -14.3859 -13.1255 -13.1250 -12.5912 -12.5896 -12.3967 -12.3949 -12.2147 -12.2143 -11.8767 -11.8749 -11.7170 -11.7154 -3.2934 -3.2924 -3.0889 -3.0870 -1.7089 -1.7053 -1.2313 -1.2297 -0.8228 -0.8209 -0.1956 -0.1906 0.1631 0.1677 0.5928 0.5942 1.1096 1.1160 1.5738 1.5763 1.9650 1.9695 2.3689 2.3731 2.7844 2.7860 2.8610 2.8633 3.0938 3.0955 3.1708 3.1779 3.3419 3.3454 3.8289 3.8368 4.1193 4.1223 4.2930 4.2946 4.8239 4.8281 5.0055 5.0121 5.3629 5.3698 5.7011 5.7051 8.6738 8.6773 9.8476 9.8503 13.2660 13.2739 13.7105 13.7158 14.4152 14.4161 14.9481 14.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985-0.2291 ( 4594 PWs) bands (ev): -14.8321 -14.8320 -14.5712 -14.5710 -12.9305 -12.9295 -12.5348 -12.5322 -12.4540 -12.4521 -12.3690 -12.3674 -11.8410 -11.8397 -11.7168 -11.7147 -3.4450 -3.4439 -2.8782 -2.8764 -1.7405 -1.7365 -1.2679 -1.2671 -0.7963 -0.7941 -0.2369 -0.2310 0.0441 0.0464 0.6016 0.6068 1.3160 1.3186 1.4723 1.4742 2.0987 2.1055 2.3191 2.3242 2.5922 2.5937 2.9739 2.9765 3.1256 3.1286 3.3133 3.3167 3.5052 3.5142 3.8281 3.8349 3.9873 3.9904 4.1087 4.1146 4.7146 4.7180 5.0483 5.0556 5.3687 5.3722 5.7310 5.7326 8.9953 8.9986 9.4790 9.4829 13.4352 13.4405 13.5814 13.5882 14.5896 14.5906 14.8925 14.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3970-0.0799 ( 4608 PWs) bands (ev): -14.6111 -14.6110 -14.1855 -14.1851 -13.1830 -13.1825 -12.7948 -12.7939 -12.6076 -12.6055 -12.4014 -12.4002 -11.9213 -11.9203 -11.8099 -11.8091 -3.0503 -3.0497 -2.2939 -2.2914 -2.1552 -2.1528 -1.2976 -1.2967 -0.9631 -0.9622 -0.4818 -0.4793 0.1650 0.1662 0.5819 0.5830 1.4072 1.4100 1.4803 1.4822 1.9050 1.9144 1.9774 1.9868 2.3585 2.3609 2.7967 2.7977 3.1614 3.1658 3.3498 3.3514 3.4979 3.4998 3.8243 3.8262 4.0964 4.1000 4.3750 4.3752 4.5419 4.5536 5.0173 5.0248 5.5725 5.5749 5.8725 5.8731 9.7533 9.7564 11.3058 11.3099 12.5174 12.5236 13.2934 13.2998 14.8894 14.8907 15.0494 15.0524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3970 0.1093 ( 4585 PWs) bands (ev): -14.6579 -14.6579 -14.0490 -14.0486 -13.3003 -13.3001 -12.9405 -12.9397 -12.5814 -12.5801 -12.1940 -12.1920 -11.9474 -11.9451 -11.8373 -11.8364 -2.8924 -2.8918 -2.6705 -2.6685 -2.1529 -2.1517 -1.1498 -1.1462 -1.0199 -1.0156 -0.1207 -0.1191 0.1962 0.1974 0.3404 0.3437 1.2571 1.2626 1.5372 1.5405 1.8834 1.8877 2.1997 2.2042 2.6165 2.6210 2.6975 2.7000 3.0078 3.0119 3.0632 3.0710 3.5114 3.5125 3.7989 3.8009 4.0916 4.0957 4.4317 4.4387 4.7353 4.7439 4.9613 4.9682 5.6059 5.6080 5.7620 5.7658 9.8736 9.8784 10.9926 10.9946 12.7238 12.7292 13.3545 13.3633 14.7138 14.7157 14.9671 14.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3970-0.2691 ( 4592 PWs) bands (ev): -14.5683 -14.5681 -14.2387 -14.2385 -13.1941 -13.1938 -12.8592 -12.8574 -12.5860 -12.5858 -12.2867 -12.2848 -11.9372 -11.9354 -11.8386 -11.8374 -3.0060 -3.0051 -2.5195 -2.5179 -2.1215 -2.1194 -1.3147 -1.3124 -0.8856 -0.8806 -0.3093 -0.3076 0.2222 0.2234 0.4554 0.4563 1.2633 1.2682 1.5716 1.5732 1.9270 1.9347 2.1899 2.1930 2.4791 2.4799 2.7542 2.7572 2.9773 2.9814 3.2068 3.2097 3.5027 3.5058 3.6995 3.7003 4.1882 4.1928 4.4164 4.4240 4.6685 4.6717 4.9905 4.9967 5.4945 5.4965 5.8386 5.8387 10.1561 10.1578 10.5523 10.5578 13.1092 13.1129 13.1426 13.1495 14.9455 14.9471 15.0081 15.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 4611 PWs) bands (ev): -14.9840 -14.9840 -14.2358 -14.2356 -13.2161 -13.2157 -12.6087 -12.6082 -12.4607 -12.4606 -12.2681 -12.2679 -11.7523 -11.7520 -11.7207 -11.7203 -3.5243 -3.5240 -2.9092 -2.9082 -1.6164 -1.6160 -1.1682 -1.1664 -0.9551 -0.9529 -0.0601 -0.0600 0.2220 0.2227 0.6958 0.6962 1.1562 1.1594 1.3726 1.3732 1.6933 1.7012 2.1764 2.1851 2.6457 2.6476 2.7746 2.7769 3.1344 3.1359 3.5057 3.5135 3.5522 3.5542 3.8914 3.8942 4.0860 4.0864 4.5841 4.5893 4.6335 4.6367 5.0505 5.0532 5.1011 5.1027 5.8441 5.8450 8.4793 8.4799 10.2264 10.2276 12.8481 12.8508 13.9028 13.9054 14.1668 14.1698 14.7483 14.7532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1892 ( 4599 PWs) bands (ev): -14.8703 -14.8702 -14.4730 -14.4727 -12.9858 -12.9851 -12.6320 -12.6312 -12.4657 -12.4653 -12.3094 -12.3087 -11.8060 -11.8055 -11.7039 -11.7035 -3.4082 -3.4078 -3.0585 -3.0575 -1.6415 -1.6397 -1.2847 -1.2838 -0.7914 -0.7876 -0.2098 -0.2083 0.2520 0.2548 0.5134 0.5171 1.3832 1.3885 1.4538 1.4598 1.9106 1.9136 2.1963 2.2021 2.7622 2.7664 2.9248 2.9296 3.1003 3.1081 3.2878 3.2945 3.5601 3.5691 3.8341 3.8386 3.9788 3.9829 4.3530 4.3566 4.7214 4.7265 4.7828 4.7886 5.4334 5.4381 5.7173 5.7191 8.8541 8.8567 9.6952 9.6983 13.2085 13.2100 13.6788 13.6834 14.5081 14.5098 14.8366 14.8416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1985-0.0399 ( 4605 PWs) bands (ev): -14.8260 -14.8259 -14.1529 -14.1524 -13.1598 -13.1590 -12.6694 -12.6677 -12.5059 -12.5045 -12.3182 -12.3176 -11.9438 -11.9422 -11.8354 -11.8339 -3.4979 -3.4977 -2.5098 -2.5073 -2.0160 -2.0139 -1.1541 -1.1524 -0.6243 -0.6217 -0.2783 -0.2771 0.2414 0.2438 0.4353 0.4373 1.1532 1.1579 1.5395 1.5436 1.5799 1.5827 2.0296 2.0342 2.5254 2.5305 3.0391 3.0434 3.2460 3.2531 3.3405 3.3427 3.6223 3.6251 3.9062 3.9117 4.0956 4.0981 4.5397 4.5447 4.6934 4.6945 5.0520 5.0591 5.4217 5.4248 5.5911 5.5964 8.9613 8.9639 10.6593 10.6619 12.6442 12.6493 13.6976 13.7010 14.3467 14.3497 15.0198 15.0220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1985 0.1493 ( 4593 PWs) bands (ev): -14.7816 -14.7815 -14.2415 -14.2412 -13.1295 -13.1289 -12.6700 -12.6683 -12.4988 -12.4973 -12.2349 -12.2344 -11.9824 -11.9809 -11.8698 -11.8685 -3.4224 -3.4218 -2.7161 -2.7145 -1.8994 -1.8959 -1.2901 -1.2881 -0.5746 -0.5733 -0.1133 -0.1101 0.0732 0.0777 0.5354 0.5377 1.0638 1.0695 1.5186 1.5221 1.8068 1.8116 2.2523 2.2571 2.4727 2.4750 2.8672 2.8708 3.0892 3.0949 3.2978 3.3011 3.7861 3.7888 3.9716 3.9769 4.1288 4.1310 4.3318 4.3340 4.7060 4.7106 5.0326 5.0380 5.3385 5.3424 5.6617 5.6671 9.1174 9.1191 10.3440 10.3478 12.8978 12.9037 13.6333 13.6355 14.5459 14.5470 14.9396 14.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1985-0.2291 ( 4597 PWs) bands (ev): -14.6743 -14.6742 -14.4281 -14.4278 -12.9432 -12.9422 -12.6728 -12.6703 -12.4979 -12.4967 -12.3754 -12.3745 -11.9609 -11.9595 -11.8559 -11.8541 -3.4673 -3.4667 -2.6326 -2.6308 -1.9661 -1.9632 -1.2167 -1.2153 -0.5394 -0.5373 -0.2927 -0.2898 0.0401 0.0428 0.4812 0.4846 1.2050 1.2089 1.6630 1.6672 1.9186 1.9247 2.1184 2.1224 2.5134 2.5213 2.7887 2.7917 3.1365 3.1424 3.4047 3.4070 3.7099 3.7133 3.8968 3.9034 4.0894 4.0928 4.2839 4.2907 4.7107 4.7127 4.9446 4.9487 5.4389 5.4418 5.6731 5.6774 9.3257 9.3275 10.0644 10.0685 13.0421 13.0506 13.5439 13.5504 14.5265 14.5302 14.9625 14.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3970-0.0799 ( 4603 PWs) bands (ev): -14.4457 -14.4455 -14.0466 -14.0461 -13.1380 -13.1372 -12.7998 -12.7989 -12.6426 -12.6405 -12.4038 -12.4031 -12.1690 -12.1678 -12.0114 -12.0102 -3.2358 -3.2347 -2.6882 -2.6861 -1.6902 -1.6872 -1.1025 -1.1010 -0.7091 -0.7079 -0.6185 -0.6151 0.1049 0.1064 0.4349 0.4357 1.2371 1.2401 1.5199 1.5272 1.8867 1.8928 1.9654 1.9719 2.4170 2.4238 2.9047 2.9099 3.1080 3.1144 3.3160 3.3193 3.7404 3.7433 3.9442 3.9479 4.1462 4.1519 4.5021 4.5079 4.6760 4.6791 5.0333 5.0380 5.3990 5.4040 5.8757 5.8767 9.9659 9.9692 11.5422 11.5452 12.1855 12.1900 13.2575 13.2616 14.1801 14.1830 14.9393 14.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3970 0.1093 ( 4580 PWs) bands (ev): -14.4939 -14.4938 -13.8982 -13.8977 -13.2724 -13.2721 -12.9265 -12.9256 -12.6063 -12.6048 -12.2369 -12.2344 -12.1642 -12.1624 -12.0525 -12.0507 -3.3470 -3.3461 -2.4119 -2.4102 -2.0956 -2.0935 -1.0644 -1.0602 -0.6668 -0.6636 -0.2624 -0.2599 0.1410 0.1428 0.3584 0.3603 1.1253 1.1308 1.4261 1.4333 1.7711 1.7745 2.0745 2.0843 2.4935 2.5022 2.8697 2.8734 2.9826 2.9862 3.4073 3.4097 3.7937 3.7956 4.0077 4.0115 4.2233 4.2255 4.3659 4.3711 4.6915 4.6961 5.0015 5.0062 5.5503 5.5549 5.6821 5.6838 10.0811 10.0853 11.2022 11.2054 12.5103 12.5118 13.1914 13.1970 14.3732 14.3754 14.8981 14.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3970-0.2691 ( 4574 PWs) bands (ev): -14.4001 -14.3999 -14.1002 -14.1000 -13.1556 -13.1551 -12.8591 -12.8573 -12.6066 -12.6061 -12.3263 -12.3245 -12.1558 -12.1544 -12.0460 -12.0450 -3.3502 -3.3493 -2.5295 -2.5279 -1.8762 -1.8741 -1.1693 -1.1650 -0.6568 -0.6531 -0.3596 -0.3567 0.0801 0.0814 0.4454 0.4465 1.1638 1.1691 1.6049 1.6075 1.8001 1.8042 2.1037 2.1073 2.3314 2.3364 2.7235 2.7282 3.0081 3.0113 3.5643 3.5672 3.7663 3.7722 3.9368 3.9406 4.2210 4.2232 4.4191 4.4221 4.6919 4.6968 5.0079 5.0120 5.4236 5.4269 5.7700 5.7725 10.2108 10.2132 10.9489 10.9522 12.6061 12.6136 13.2596 13.2663 14.2808 14.2820 14.9218 14.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 4593 PWs) bands (ev): -14.6290 -14.6290 -13.8874 -13.8873 -13.4060 -13.4057 -12.8600 -12.8599 -12.7987 -12.7985 -12.3243 -12.3241 -11.8380 -11.8378 -11.7697 -11.7695 -3.2066 -3.2064 -2.3513 -2.3500 -2.2719 -2.2718 -1.1563 -1.1543 -1.1057 -1.1049 -0.0127 -0.0124 0.2573 0.2573 0.6720 0.6722 1.3234 1.3240 1.5667 1.5711 1.7766 1.7782 1.8825 1.8874 2.4763 2.4788 2.6708 2.6713 3.1756 3.1798 3.2091 3.2101 3.4018 3.4091 3.7471 3.7473 4.0705 4.0720 4.5204 4.5226 4.7443 4.7456 5.1072 5.1080 5.3227 5.3232 5.9128 5.9134 9.8719 9.8724 11.4595 11.4606 11.9586 11.9596 13.5086 13.5091 14.4050 14.4059 14.9140 14.9156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1892 ( 4599 PWs) bands (ev): -14.5163 -14.5162 -14.1460 -14.1458 -13.2215 -13.2207 -12.9977 -12.9966 -12.6760 -12.6756 -12.3070 -12.3065 -11.8488 -11.8485 -11.7944 -11.7942 -3.0979 -3.0974 -2.7679 -2.7670 -1.9780 -1.9767 -1.5309 -1.5280 -0.6311 -0.6272 -0.0593 -0.0576 0.2530 0.2555 0.5066 0.5103 1.4186 1.4239 1.5365 1.5394 1.8003 1.8064 2.0136 2.0213 2.6269 2.6306 2.7659 2.7685 2.9376 2.9387 3.2482 3.2515 3.4358 3.4372 3.7394 3.7434 4.1313 4.1326 4.2002 4.2043 4.7117 4.7163 5.0705 5.0743 5.5333 5.5370 5.7945 5.7966 10.1120 10.1148 10.8059 10.8104 12.5300 12.5335 13.4378 13.4412 14.5964 14.5975 14.8786 14.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1985-0.0399 ( 4593 PWs) bands (ev): -14.4648 -14.4646 -13.8030 -13.8024 -13.3296 -13.3292 -12.8863 -12.8858 -12.7642 -12.7638 -12.3462 -12.3461 -12.1078 -12.1069 -11.9540 -11.9529 -3.3222 -3.3208 -2.6917 -2.6905 -1.8569 -1.8550 -1.1133 -1.1123 -0.7863 -0.7841 -0.0274 -0.0261 0.1587 0.1607 0.3144 0.3154 1.1779 1.1811 1.5344 1.5442 1.5868 1.5915 2.2411 2.2468 2.3713 2.3758 2.9253 2.9310 3.0595 3.0627 3.3708 3.3755 3.6717 3.6753 3.9174 3.9249 4.0037 4.0098 4.5085 4.5126 4.7594 4.7640 5.2218 5.2308 5.5056 5.5107 5.6039 5.6084 10.1048 10.1069 11.4342 11.4380 12.0804 12.0839 13.2335 13.2353 14.1242 14.1250 14.9813 14.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1985 0.1493 ( 4592 PWs) bands (ev): -14.4133 -14.4130 -13.9167 -13.9165 -13.2853 -13.2847 -12.9087 -12.9073 -12.7530 -12.7520 -12.2641 -12.2631 -12.0814 -12.0806 -12.0301 -12.0289 -3.3418 -3.3405 -2.6828 -2.6814 -1.8971 -1.8937 -1.2457 -1.2429 -0.5849 -0.5806 -0.1891 -0.1865 0.1725 0.1750 0.5005 0.5023 1.1979 1.2022 1.4351 1.4368 1.7270 1.7321 2.2454 2.2512 2.4783 2.4826 2.6839 2.6933 3.0262 3.0317 3.3706 3.3763 3.7334 3.7392 3.8685 3.8738 4.1510 4.1560 4.3088 4.3159 4.9528 4.9601 5.1093 5.1154 5.3829 5.3866 5.6844 5.6907 10.1406 10.1427 11.3299 11.3356 12.1286 12.1331 13.2871 13.2897 14.3643 14.3658 14.8863 14.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1985-0.2291 ( 4583 PWs) bands (ev): -14.3098 -14.3096 -14.1014 -14.1010 -13.1272 -13.1268 -13.0276 -13.0265 -12.6575 -12.6569 -12.3419 -12.3414 -12.1047 -12.1042 -11.9772 -11.9763 -3.4367 -3.4354 -2.4213 -2.4201 -2.2075 -2.2054 -1.0205 -1.0167 -0.5677 -0.5647 -0.2906 -0.2865 0.1344 0.1375 0.4526 0.4531 1.1513 1.1531 1.5853 1.5905 1.8361 1.8455 2.3075 2.3133 2.4077 2.4145 2.6069 2.6107 3.0245 3.0291 3.3280 3.3323 3.6836 3.6879 3.9979 4.0018 4.1869 4.1891 4.2885 4.2956 4.7822 4.7872 5.0894 5.0950 5.4538 5.4564 5.7177 5.7228 10.2650 10.2685 11.0038 11.0083 12.4450 12.4510 13.3008 13.3081 14.0053 14.0084 15.0743 15.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3970-0.0799 ( 4567 PWs) bands (ev): -14.0491 -14.0489 -13.7209 -13.7203 -13.1371 -13.1371 -12.9012 -12.8999 -12.7529 -12.7518 -12.5719 -12.5701 -12.3865 -12.3853 -12.3524 -12.3509 -3.4432 -3.4423 -2.9595 -2.9593 -1.5437 -1.5409 -1.0714 -1.0706 -0.5017 -0.4994 -0.3137 -0.3115 0.1460 0.1473 0.3682 0.3684 1.1574 1.1612 1.3570 1.3628 1.7815 1.7868 2.1727 2.1759 2.4587 2.4614 2.7397 2.7412 3.1529 3.1611 3.5118 3.5176 3.8804 3.8838 4.1000 4.1069 4.2340 4.2374 4.5886 4.5921 4.7808 4.7841 4.9962 4.9986 5.4135 5.4180 5.8487 5.8503 10.4536 10.4552 11.5688 11.5734 12.1693 12.1717 12.9843 12.9864 13.4816 13.4840 14.9246 14.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3970 0.1093 ( 4568 PWs) bands (ev): -14.0952 -14.0949 -13.5287 -13.5281 -13.3130 -13.3124 -12.8936 -12.8922 -12.8048 -12.8037 -12.5716 -12.5694 -12.4485 -12.4470 -12.2115 -12.2110 -3.6121 -3.6114 -2.6209 -2.6198 -1.9888 -1.9861 -0.8035 -0.8009 -0.3116 -0.3082 -0.2614 -0.2587 -0.0139 -0.0119 0.4272 0.4292 1.0735 1.0756 1.3392 1.3449 1.5412 1.5473 2.1878 2.1977 2.6003 2.6073 2.8437 2.8491 3.1315 3.1387 3.5651 3.5710 3.8696 3.8706 4.0595 4.0672 4.2335 4.2365 4.4191 4.4239 4.8924 4.8984 5.0093 5.0119 5.5617 5.5682 5.6459 5.6487 10.6112 10.6125 11.3630 11.3665 12.3520 12.3563 12.7864 12.7890 13.8629 13.8640 14.7849 14.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3970-0.2691 ( 4577 PWs) bands (ev): -13.9817 -13.9814 -13.7941 -13.7937 -13.1391 -13.1384 -12.9458 -12.9446 -12.7018 -12.7005 -12.6263 -12.6250 -12.4611 -12.4591 -12.2138 -12.2136 -3.6523 -3.6517 -2.5769 -2.5755 -1.9869 -1.9852 -0.7566 -0.7555 -0.5179 -0.5156 -0.2574 -0.2554 0.0389 0.0418 0.5373 0.5387 1.1238 1.1270 1.3549 1.3623 1.6503 1.6574 2.1041 2.1080 2.4392 2.4447 2.7452 2.7513 3.1814 3.1882 3.6121 3.6173 3.9306 3.9358 4.0867 4.0954 4.2589 4.2644 4.4725 4.4759 4.8514 4.8552 5.0032 5.0053 5.3863 5.3945 5.7588 5.7653 10.5220 10.5239 11.6048 11.6069 12.0355 12.0419 13.1041 13.1082 13.5668 13.5680 14.8855 14.8916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5953 ev ! total energy = -300.90674490 Ry Harris-Foulkes estimate = -300.90674490 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.78199494 Ry hartree contribution = 94.12698443 Ry xc contribution = -81.37346606 Ry ewald contribution = -206.87826833 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file SiO2.save init_run : 6.73s CPU 24.90s WALL ( 1 calls) electrons : 284.56s CPU 289.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 6.82s WALL ( 1 calls) potinit : 0.52s CPU 3.00s WALL ( 1 calls) Called by electrons: c_bands : 251.73s CPU 253.77s WALL ( 28 calls) sum_band : 29.49s CPU 30.56s WALL ( 28 calls) v_of_rho : 0.52s CPU 1.46s WALL ( 29 calls) v_h : 0.10s CPU 0.12s WALL ( 29 calls) v_xc : 0.41s CPU 0.87s WALL ( 29 calls) newd : 2.63s CPU 2.96s WALL ( 29 calls) mix_rho : 0.33s CPU 1.51s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.27s CPU 1.25s WALL ( 1368 calls) cegterg : 246.64s CPU 248.12s WALL ( 672 calls) Called by sum_band: sum_band:bec : 2.09s CPU 2.26s WALL ( 672 calls) addusdens : 1.12s CPU 1.22s WALL ( 28 calls) Called by *egterg: h_psi : 116.04s CPU 118.55s WALL ( 2324 calls) s_psi : 10.33s CPU 10.44s WALL ( 2324 calls) g_psi : 0.21s CPU 0.23s WALL ( 1628 calls) cdiaghg : 74.38s CPU 74.12s WALL ( 2300 calls) cegterg:over : 20.87s CPU 20.58s WALL ( 1628 calls) cegterg:upda : 4.13s CPU 4.71s WALL ( 1628 calls) cegterg:last : 2.25s CPU 2.43s WALL ( 672 calls) Called by h_psi: h_psi:vloc : 89.62s CPU 90.89s WALL ( 2324 calls) h_psi:vnl : 26.23s CPU 27.31s WALL ( 2324 calls) add_vuspsi : 8.16s CPU 8.76s WALL ( 2324 calls) General routines calbec : 25.00s CPU 25.17s WALL ( 2996 calls) fft : 0.86s CPU 2.65s WALL ( 883 calls) ffts : 0.07s CPU 0.36s WALL ( 228 calls) fftw : 102.42s CPU 103.31s WALL ( 617240 calls) interpolate : 0.22s CPU 0.73s WALL ( 228 calls) Parallel routines fft_scatter : 66.28s CPU 66.83s WALL ( 618351 calls) PWSCF : 4m57.33s CPU 5m54.89s WALL This run was terminated on: 6:52:52 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=