Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:39: 7 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 80 47 14 2816 1259 211 Max 81 48 15 2819 1284 214 Sum 2887 1707 517 101411 45843 7647 bravais-lattice index = 14 lattice parameter (alat) = 11.9028 a.u. unit-cell volume = 1294.8131 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 11.902788 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.306130 celldm(5)= -0.306130 celldm(6)= -0.387740 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.387740 0.921769 0.000000 ) a(3) = ( -0.306130 -0.460884 0.832989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.420648 0.600248 ) b(2) = ( 0.000000 1.084871 0.600248 ) b(3) = ( 0.000000 0.000000 1.200497 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.1938700 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4608844 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.3061300 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4608844 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 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 0.2400993), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4801986), wk = 0.0160000 k( 4) = ( 0.0000000 0.2169742 0.1200497), wk = 0.0320000 k( 5) = ( 0.0000000 0.2169742 0.3601490), wk = 0.0320000 k( 6) = ( 0.0000000 0.2169742 0.6002483), wk = 0.0160000 k( 7) = ( 0.0000000 0.4339483 0.2400993), wk = 0.0320000 k( 8) = ( 0.0000000 0.4339483 0.4801986), wk = 0.0320000 k( 9) = ( 0.0000000 0.4339483 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0841296 0.1200497), wk = 0.0320000 k( 11) = ( 0.2000000 0.0841296 0.3601490), wk = 0.0320000 k( 12) = ( 0.2000000 0.0841296 0.6002483), wk = 0.0160000 k( 13) = ( 0.2000000 0.3011037 0.2400993), wk = 0.0320000 k( 14) = ( 0.2000000 0.3011037 0.4801986), wk = 0.0320000 k( 15) = ( 0.2000000 0.3011037 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5180779 0.3601490), wk = 0.0320000 k( 17) = ( 0.2000000 0.5180779 0.6002483), wk = 0.0160000 k( 18) = ( 0.2000000 0.5180779 -0.1200497), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3498187 -0.1200497), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3498187 0.3601490), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3498187 -0.6002483), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1328446 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1328446 0.2400993), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1328446 0.4801986), wk = 0.0320000 k( 25) = ( 0.4000000 0.1682591 0.2400993), wk = 0.0320000 k( 26) = ( 0.4000000 0.1682591 0.4801986), wk = 0.0320000 k( 27) = ( 0.4000000 0.1682591 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3852333 0.3601490), wk = 0.0320000 k( 29) = ( 0.4000000 0.3852333 0.6002483), wk = 0.0160000 k( 30) = ( 0.4000000 0.3852333 -0.1200497), wk = 0.0320000 k( 31) = ( 0.4000000 0.6022074 0.4801986), wk = 0.0320000 k( 32) = ( 0.4000000 0.6022074 0.9603973), wk = 0.0320000 k( 33) = ( 0.4000000 0.6022074 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2656892 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2656892 0.2400993), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2656892 0.4801986), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0487150 0.1200497), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0487150 0.3601490), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0487150 0.6002483), wk = 0.0160000 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 = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 101411 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 45843 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 322, 36) NL pseudopotentials 0.33 Mb ( 161, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2817) G-vector shells 0.01 Mb ( 1273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 322, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.96202, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.4 secs total energy = -145.38274482 Ry Harris-Foulkes estimate = -145.43005954 Ry estimated scf accuracy < 0.08903179 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.7 secs total energy = -145.40032101 Ry Harris-Foulkes estimate = -145.41106354 Ry estimated scf accuracy < 0.02166128 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 2.6 total cpu time spent up to now is 19.8 secs total energy = -145.40533276 Ry Harris-Foulkes estimate = -145.40538247 Ry estimated scf accuracy < 0.00074571 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 5.9 total cpu time spent up to now is 24.8 secs total energy = -145.40548094 Ry Harris-Foulkes estimate = -145.40546361 Ry estimated scf accuracy < 0.00002041 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 3.3 total cpu time spent up to now is 28.9 secs total energy = -145.40548812 Ry Harris-Foulkes estimate = -145.40548620 Ry estimated scf accuracy < 0.00000099 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 3.1 total cpu time spent up to now is 33.5 secs total energy = -145.40548867 Ry Harris-Foulkes estimate = -145.40548869 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.8 total cpu time spent up to now is 37.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5745 PWs) bands (ev): -29.6349 -29.6349 -29.6197 -29.6197 -13.3314 -13.3314 -13.2591 -13.2591 -13.1009 -13.1009 -13.0131 -13.0131 -12.9915 -12.9915 -12.9562 -12.9562 -7.5589 -7.5589 -6.9894 -6.9894 0.3926 0.3926 0.4237 0.4237 0.7428 0.7428 0.8874 0.8874 1.3823 1.3823 1.4157 1.4157 2.8256 2.8256 4.6178 4.6178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2401 ( 5722 PWs) bands (ev): -29.6334 -29.6334 -29.6212 -29.6212 -13.3254 -13.3254 -13.2673 -13.2673 -13.0941 -13.0941 -13.0273 -13.0273 -12.9821 -12.9821 -12.9577 -12.9577 -7.5043 -7.5043 -7.0447 -7.0447 0.3371 0.3371 0.4373 0.4373 0.6008 0.6008 1.0457 1.0457 1.0840 1.0840 1.4892 1.4892 3.4532 3.4532 4.7604 4.7605 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 0.9888 0.9888 0.8417 0.8417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4802 ( 5718 PWs) bands (ev): -29.6296 -29.6296 -29.6250 -29.6250 -13.3091 -13.3091 -13.2871 -13.2871 -13.0760 -13.0760 -13.0517 -13.0517 -12.9705 -12.9705 -12.9624 -12.9624 -7.3625 -7.3625 -7.1876 -7.1876 0.3028 0.3028 0.3979 0.3979 0.5340 0.5340 0.7248 0.7248 1.3258 1.3258 1.5070 1.5070 4.3252 4.3252 4.5001 4.5001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2170 0.1200 ( 5733 PWs) bands (ev): -29.6339 -29.6339 -29.6208 -29.6208 -13.3277 -13.3277 -13.2665 -13.2665 -13.0949 -13.0949 -13.0232 -13.0232 -12.9853 -12.9853 -12.9590 -12.9590 -7.5031 -7.5031 -7.0201 -7.0201 0.2771 0.2771 0.3013 0.3013 0.5721 0.5721 0.8309 0.8309 1.3474 1.3474 1.4662 1.4662 3.4393 3.4393 4.8523 4.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2170 0.3601 ( 5732 PWs) bands (ev): -29.6314 -29.6314 -29.6232 -29.6232 -13.3176 -13.3176 -13.2796 -13.2796 -13.0842 -13.0842 -13.0399 -13.0399 -12.9770 -12.9770 -12.9607 -12.9607 -7.4116 -7.4116 -7.1122 -7.1122 0.0910 0.0910 0.3776 0.3776 0.4206 0.4206 1.0643 1.0643 1.1658 1.1658 1.5176 1.5176 4.1276 4.1276 4.8089 4.8090 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 0.9575 0.9575 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2170 0.6002 ( 5743 PWs) bands (ev): -29.6280 -29.6280 -29.6266 -29.6266 -13.3031 -13.3031 -13.2958 -13.2958 -13.0706 -13.0706 -13.0564 -13.0564 -12.9717 -12.9717 -12.9629 -12.9629 -7.2846 -7.2846 -7.2395 -7.2395 0.0211 0.0211 0.2959 0.2959 0.5447 0.5447 0.8672 0.8672 1.3779 1.3779 1.4591 1.4591 4.5511 4.5511 4.6125 4.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4339 0.2401 ( 5732 PWs) bands (ev): -29.6316 -29.6316 -29.6230 -29.6230 -13.3196 -13.3196 -13.2805 -13.2805 -13.0844 -13.0844 -13.0369 -13.0369 -12.9797 -12.9797 -12.9627 -12.9627 -7.3917 -7.3917 -7.0901 -7.0901 -0.0454 -0.0454 0.1509 0.1509 0.3620 0.3620 1.0062 1.0062 1.2909 1.2909 1.5342 1.5342 4.3513 4.3514 5.0976 5.0976 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4339 0.4802 ( 5749 PWs) bands (ev): -29.6302 -29.6302 -29.6244 -29.6244 -13.3139 -13.3139 -13.2874 -13.2874 -13.0787 -13.0787 -13.0445 -13.0445 -12.9773 -12.9773 -12.9629 -12.9629 -7.3396 -7.3396 -7.1422 -7.1422 -0.1647 -0.1647 0.2608 0.2608 0.3565 0.3565 0.9396 0.9396 1.3446 1.3446 1.5257 1.5257 4.7224 4.7224 4.8493 4.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4339-0.0000 ( 5728 PWs) bands (ev): -29.6322 -29.6322 -29.6224 -29.6224 -13.3223 -13.3223 -13.2771 -13.2771 -13.0866 -13.0866 -13.0336 -13.0336 -12.9809 -12.9809 -12.9627 -12.9627 -7.4171 -7.4171 -7.0647 -7.0647 -0.0633 -0.0633 0.2873 0.2873 0.4239 0.4239 0.7282 0.7282 1.4081 1.4081 1.5275 1.5275 4.1660 4.1660 5.0956 5.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0841 0.1200 ( 5733 PWs) bands (ev): -29.6339 -29.6339 -29.6208 -29.6208 -13.3277 -13.3277 -13.2665 -13.2665 -13.0949 -13.0949 -13.0232 -13.0232 -12.9853 -12.9853 -12.9590 -12.9590 -7.5031 -7.5031 -7.0201 -7.0201 0.2771 0.2771 0.3013 0.3013 0.5721 0.5721 0.8309 0.8309 1.3474 1.3474 1.4662 1.4662 3.4393 3.4393 4.8523 4.8523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0841 0.3601 ( 5732 PWs) bands (ev): -29.6314 -29.6314 -29.6232 -29.6232 -13.3176 -13.3176 -13.2796 -13.2796 -13.0842 -13.0842 -13.0399 -13.0399 -12.9770 -12.9770 -12.9607 -12.9607 -7.4116 -7.4116 -7.1122 -7.1122 0.0910 0.0910 0.3776 0.3776 0.4206 0.4206 1.0643 1.0643 1.1658 1.1658 1.5176 1.5176 4.1276 4.1276 4.8090 4.8090 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 0.9575 0.9575 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0841 0.6002 ( 5743 PWs) bands (ev): -29.6280 -29.6280 -29.6266 -29.6266 -13.3031 -13.3031 -13.2958 -13.2958 -13.0706 -13.0706 -13.0564 -13.0564 -12.9717 -12.9717 -12.9629 -12.9629 -7.2846 -7.2846 -7.2395 -7.2395 0.0211 0.0211 0.2959 0.2959 0.5447 0.5447 0.8672 0.8672 1.3779 1.3779 1.4591 1.4591 4.5511 4.5511 4.6125 4.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3011 0.2401 ( 5728 PWs) bands (ev): -29.6322 -29.6322 -29.6224 -29.6224 -13.3223 -13.3223 -13.2771 -13.2771 -13.0866 -13.0866 -13.0336 -13.0336 -12.9809 -12.9809 -12.9627 -12.9627 -7.4171 -7.4171 -7.0647 -7.0647 -0.0633 -0.0633 0.2873 0.2873 0.4239 0.4239 0.7282 0.7282 1.4081 1.4081 1.5275 1.5275 4.1660 4.1660 5.0956 5.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3011 0.4802 ( 5739 PWs) bands (ev): -29.6292 -29.6292 -29.6255 -29.6255 -13.3083 -13.3083 -13.2906 -13.2906 -13.0759 -13.0759 -13.0523 -13.0523 -12.9744 -12.9744 -12.9632 -12.9632 -7.3097 -7.3097 -7.1758 -7.1758 -0.1026 -0.1026 0.1071 0.1071 0.6255 0.6255 0.9888 0.9888 1.2224 1.2224 1.4315 1.4315 4.6233 4.6233 4.7864 4.7864 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3011-0.0000 ( 5693 PWs) bands (ev): -29.6333 -29.6333 -29.6212 -29.6212 -13.3277 -13.3277 -13.2721 -13.2721 -13.0900 -13.0900 -13.0246 -13.0246 -12.9846 -12.9846 -12.9632 -12.9632 -7.4583 -7.4583 -7.0211 -7.0211 0.1765 0.1765 0.1921 0.1921 0.3333 0.3333 0.5474 0.5474 1.5436 1.5436 1.5615 1.5615 3.9055 3.9055 5.0575 5.0575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5181 0.3601 ( 5749 PWs) bands (ev): -29.6302 -29.6302 -29.6244 -29.6244 -13.3139 -13.3139 -13.2874 -13.2874 -13.0787 -13.0787 -13.0445 -13.0445 -12.9773 -12.9773 -12.9629 -12.9629 -7.3396 -7.3396 -7.1422 -7.1422 -0.1647 -0.1647 0.2608 0.2608 0.3565 0.3565 0.9396 0.9396 1.3446 1.3446 1.5257 1.5257 4.7224 4.7224 4.8493 4.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5181 0.6002 ( 5739 PWs) bands (ev): -29.6292 -29.6292 -29.6255 -29.6255 -13.3083 -13.3083 -13.2906 -13.2906 -13.0759 -13.0759 -13.0523 -13.0523 -12.9744 -12.9744 -12.9632 -12.9632 -7.3097 -7.3097 -7.1758 -7.1758 -0.1026 -0.1026 0.1071 0.1071 0.6255 0.6255 0.9888 0.9888 1.2224 1.2224 1.4315 1.4315 4.6233 4.6233 4.7864 4.7864 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5181-0.1200 ( 5749 PWs) bands (ev): -29.6314 -29.6314 -29.6233 -29.6233 -13.3205 -13.3205 -13.2848 -13.2848 -13.0795 -13.0795 -13.0364 -13.0364 -12.9789 -12.9789 -12.9647 -12.9647 -7.3743 -7.3743 -7.1015 -7.1015 -0.0756 -0.0756 0.0600 0.0600 0.4712 0.4712 0.5604 0.5604 1.5920 1.5920 1.6397 1.6397 4.6586 4.6586 5.2828 5.2829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3498-0.1200 ( 5732 PWs) bands (ev): -29.6314 -29.6314 -29.6232 -29.6232 -13.3176 -13.3176 -13.2796 -13.2796 -13.0842 -13.0842 -13.0399 -13.0399 -12.9770 -12.9770 -12.9607 -12.9607 -7.4116 -7.4116 -7.1122 -7.1122 0.0910 0.0910 0.3776 0.3776 0.4206 0.4206 1.0643 1.0643 1.1658 1.1658 1.5176 1.5176 4.1276 4.1276 4.8089 4.8089 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 0.9575 0.9575 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3498 0.3601 ( 5759 PWs) bands (ev): -29.6303 -29.6303 -29.6245 -29.6245 -13.3149 -13.3149 -13.2881 -13.2881 -13.0775 -13.0775 -13.0416 -13.0416 -12.9773 -12.9773 -12.9612 -12.9612 -7.3621 -7.3621 -7.1554 -7.1554 0.0065 0.0065 0.0745 0.0745 0.5340 0.5340 0.9130 0.9130 1.4357 1.4357 1.6316 1.6316 4.3705 4.3705 4.9891 4.9891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3498-0.6002 ( 5755 PWs) bands (ev): -29.6292 -29.6292 -29.6255 -29.6255 -13.3117 -13.3117 -13.2949 -13.2949 -13.0709 -13.0709 -13.0458 -13.0458 -12.9756 -12.9756 -12.9626 -12.9626 -7.3165 -7.3165 -7.1972 -7.1972 -0.1027 -0.1027 0.0774 0.0774 0.6434 0.6434 0.6684 0.6684 1.6235 1.6235 1.6374 1.6374 4.7782 4.7782 4.8076 4.8076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1328 0.0000 ( 5722 PWs) bands (ev): -29.6334 -29.6334 -29.6212 -29.6212 -13.3254 -13.3254 -13.2673 -13.2673 -13.0941 -13.0941 -13.0273 -13.0273 -12.9821 -12.9821 -12.9577 -12.9577 -7.5043 -7.5043 -7.0447 -7.0447 0.3371 0.3371 0.4373 0.4373 0.6008 0.6008 1.0457 1.0457 1.0840 1.0840 1.4892 1.4892 3.4532 3.4532 4.7604 4.7605 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 0.9888 0.9888 0.8417 0.8417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1328 0.2401 ( 5764 PWs) bands (ev): -29.6323 -29.6323 -29.6224 -29.6224 -13.3215 -13.3215 -13.2747 -13.2747 -13.0882 -13.0882 -13.0331 -13.0331 -12.9796 -12.9796 -12.9585 -12.9585 -7.4590 -7.4590 -7.0879 -7.0879 0.2122 0.2122 0.3521 0.3521 0.5095 0.5095 1.1190 1.1190 1.1950 1.1950 1.5333 1.5333 3.7413 3.7413 5.0740 5.0741 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 0.2881 0.2881 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1328 0.4802 ( 5746 PWs) bands (ev): -29.6292 -29.6292 -29.6254 -29.6254 -13.3098 -13.3098 -13.2917 -13.2917 -13.0738 -13.0738 -13.0476 -13.0476 -12.9744 -12.9744 -12.9606 -12.9606 -7.3425 -7.3425 -7.2011 -7.2011 0.1000 0.1000 0.1301 0.1301 0.6536 0.6536 0.8935 0.8935 1.4279 1.4279 1.5763 1.5763 4.3279 4.3279 4.7115 4.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683 0.2401 ( 5732 PWs) bands (ev): -29.6316 -29.6316 -29.6230 -29.6230 -13.3196 -13.3196 -13.2805 -13.2805 -13.0844 -13.0844 -13.0369 -13.0369 -12.9797 -12.9797 -12.9627 -12.9627 -7.3917 -7.3917 -7.0901 -7.0901 -0.0454 -0.0454 0.1509 0.1509 0.3620 0.3620 1.0062 1.0062 1.2909 1.2909 1.5342 1.5342 4.3513 4.3513 5.0976 5.0976 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683 0.4802 ( 5749 PWs) bands (ev): -29.6302 -29.6302 -29.6244 -29.6244 -13.3139 -13.3139 -13.2874 -13.2874 -13.0787 -13.0787 -13.0445 -13.0445 -12.9773 -12.9773 -12.9629 -12.9629 -7.3396 -7.3396 -7.1422 -7.1422 -0.1647 -0.1647 0.2608 0.2608 0.3565 0.3565 0.9396 0.9396 1.3446 1.3446 1.5257 1.5257 4.7224 4.7224 4.8493 4.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683-0.0000 ( 5728 PWs) bands (ev): -29.6322 -29.6322 -29.6224 -29.6224 -13.3223 -13.3223 -13.2771 -13.2771 -13.0866 -13.0866 -13.0336 -13.0336 -12.9809 -12.9809 -12.9627 -12.9627 -7.4171 -7.4171 -7.0647 -7.0647 -0.0633 -0.0633 0.2873 0.2873 0.4239 0.4239 0.7282 0.7282 1.4081 1.4081 1.5275 1.5275 4.1660 4.1660 5.0956 5.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3852 0.3601 ( 5749 PWs) bands (ev): -29.6302 -29.6302 -29.6244 -29.6244 -13.3139 -13.3139 -13.2874 -13.2874 -13.0787 -13.0787 -13.0445 -13.0445 -12.9773 -12.9773 -12.9629 -12.9629 -7.3396 -7.3396 -7.1422 -7.1422 -0.1647 -0.1647 0.2608 0.2608 0.3565 0.3565 0.9396 0.9396 1.3446 1.3446 1.5257 1.5257 4.7224 4.7224 4.8493 4.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3852 0.6002 ( 5739 PWs) bands (ev): -29.6292 -29.6292 -29.6255 -29.6255 -13.3083 -13.3083 -13.2906 -13.2906 -13.0759 -13.0759 -13.0523 -13.0523 -12.9744 -12.9744 -12.9632 -12.9632 -7.3097 -7.3097 -7.1758 -7.1758 -0.1026 -0.1026 0.1071 0.1071 0.6255 0.6255 0.9888 0.9888 1.2224 1.2224 1.4315 1.4315 4.6233 4.6233 4.7864 4.7864 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3852-0.1200 ( 5749 PWs) bands (ev): -29.6314 -29.6314 -29.6233 -29.6233 -13.3205 -13.3205 -13.2848 -13.2848 -13.0795 -13.0795 -13.0364 -13.0364 -12.9789 -12.9789 -12.9647 -12.9647 -7.3743 -7.3743 -7.1015 -7.1015 -0.0756 -0.0756 0.0600 0.0600 0.4712 0.4712 0.5604 0.5604 1.5920 1.5920 1.6397 1.6397 4.6586 4.6586 5.2828 5.2829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6022 0.4802 ( 5743 PWs) bands (ev): -29.6280 -29.6280 -29.6266 -29.6266 -13.3031 -13.3031 -13.2958 -13.2958 -13.0706 -13.0706 -13.0564 -13.0564 -12.9717 -12.9717 -12.9629 -12.9629 -7.2846 -7.2846 -7.2395 -7.2395 0.0211 0.0211 0.2959 0.2959 0.5447 0.5447 0.8672 0.8672 1.3779 1.3779 1.4591 1.4591 4.5511 4.5511 4.6125 4.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6022 0.9604 ( 5755 PWs) bands (ev): -29.6292 -29.6292 -29.6255 -29.6255 -13.3117 -13.3117 -13.2949 -13.2949 -13.0709 -13.0709 -13.0458 -13.0458 -12.9756 -12.9756 -12.9626 -12.9626 -7.3165 -7.3165 -7.1972 -7.1972 -0.1027 -0.1027 0.0774 0.0774 0.6434 0.6434 0.6684 0.6684 1.6235 1.6235 1.6374 1.6374 4.7782 4.7782 4.8076 4.8076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6022-0.0000 ( 5758 PWs) bands (ev): -29.6297 -29.6297 -29.6250 -29.6250 -13.3155 -13.3155 -13.2957 -13.2957 -13.0675 -13.0675 -13.0443 -13.0443 -12.9721 -12.9721 -12.9669 -12.9669 -7.3279 -7.3279 -7.1795 -7.1795 -0.0535 -0.0535 -0.0497 -0.0497 0.4142 0.4142 0.6965 0.6965 1.7693 1.7693 1.7740 1.7740 4.8480 4.8480 4.9585 4.9585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2657 0.0000 ( 5718 PWs) bands (ev): -29.6296 -29.6296 -29.6250 -29.6250 -13.3091 -13.3091 -13.2871 -13.2871 -13.0760 -13.0760 -13.0517 -13.0517 -12.9705 -12.9705 -12.9624 -12.9624 -7.3625 -7.3625 -7.1876 -7.1876 0.3028 0.3028 0.3979 0.3979 0.5340 0.5340 0.7248 0.7248 1.3258 1.3258 1.5070 1.5070 4.3252 4.3252 4.5001 4.5001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2657 0.2401 ( 5746 PWs) bands (ev): -29.6292 -29.6292 -29.6254 -29.6254 -13.3098 -13.3098 -13.2917 -13.2917 -13.0738 -13.0738 -13.0476 -13.0476 -12.9744 -12.9744 -12.9606 -12.9606 -7.3425 -7.3425 -7.2011 -7.2011 0.1000 0.1000 0.1301 0.1301 0.6536 0.6536 0.8935 0.8935 1.4279 1.4279 1.5763 1.5763 4.3279 4.3279 4.7115 4.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2657 0.4802 ( 5748 PWs) bands (ev): -29.6281 -29.6281 -29.6266 -29.6266 -13.3087 -13.3087 -13.3012 -13.3012 -13.0647 -13.0647 -13.0486 -13.0486 -12.9735 -12.9735 -12.9628 -12.9628 -7.2935 -7.2935 -7.2396 -7.2396 -0.0524 -0.0524 -0.0429 -0.0429 0.6494 0.6494 0.7579 0.7579 1.6863 1.6863 1.7697 1.7697 4.5204 4.5204 4.8693 4.8693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0487 0.1200 ( 5732 PWs) bands (ev): -29.6314 -29.6314 -29.6232 -29.6232 -13.3176 -13.3176 -13.2796 -13.2796 -13.0842 -13.0842 -13.0399 -13.0399 -12.9770 -12.9770 -12.9607 -12.9607 -7.4116 -7.4116 -7.1122 -7.1122 0.0910 0.0910 0.3776 0.3776 0.4206 0.4206 1.0643 1.0643 1.1658 1.1658 1.5176 1.5176 4.1276 4.1276 4.8089 4.8089 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 0.9575 0.9575 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0487 0.3601 ( 5759 PWs) bands (ev): -29.6303 -29.6303 -29.6245 -29.6245 -13.3149 -13.3149 -13.2881 -13.2881 -13.0775 -13.0775 -13.0416 -13.0416 -12.9773 -12.9773 -12.9612 -12.9612 -7.3621 -7.3621 -7.1554 -7.1554 0.0065 0.0065 0.0745 0.0745 0.5340 0.5340 0.9130 0.9130 1.4357 1.4357 1.6316 1.6316 4.3705 4.3705 4.9891 4.9891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0487 0.6002 ( 5755 PWs) bands (ev): -29.6292 -29.6292 -29.6255 -29.6255 -13.3117 -13.3117 -13.2949 -13.2949 -13.0709 -13.0709 -13.0458 -13.0458 -12.9756 -12.9756 -12.9626 -12.9626 -7.3165 -7.3165 -7.1972 -7.1972 -0.1027 -0.1027 0.0774 0.0774 0.6434 0.6434 0.6684 0.6684 1.6235 1.6235 1.6374 1.6374 4.7782 4.7782 4.8076 4.8076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1067 ev ! total energy = -145.40548869 Ry Harris-Foulkes estimate = -145.40548869 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.99707480 Ry hartree contribution = 39.16242787 Ry xc contribution = -30.58283307 Ry ewald contribution = -84.98787394 Ry smearing contrib. (-TS) = -0.00013474 Ry convergence has been achieved in 7 iterations Writing output data file KP.save init_run : 1.72s CPU 1.81s WALL ( 1 calls) electrons : 33.52s CPU 34.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.44s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 27.10s CPU 27.57s WALL ( 8 calls) sum_band : 5.65s CPU 5.71s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.75s CPU 0.79s WALL ( 8 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 663 calls) cegterg : 25.21s CPU 25.52s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.26s WALL ( 312 calls) addusdens : 0.62s CPU 0.63s WALL ( 8 calls) Called by *egterg: h_psi : 19.29s CPU 19.51s WALL ( 1413 calls) s_psi : 0.86s CPU 0.88s WALL ( 1413 calls) g_psi : 0.02s CPU 0.04s WALL ( 1062 calls) cdiaghg : 4.48s CPU 4.52s WALL ( 1335 calls) cegterg:over : 0.49s CPU 0.53s WALL ( 1062 calls) cegterg:upda : 0.48s CPU 0.52s WALL ( 1062 calls) cegterg:last : 0.19s CPU 0.18s WALL ( 312 calls) cdiaghg:chol : 0.27s CPU 0.28s WALL ( 1335 calls) cdiaghg:inve : 0.13s CPU 0.10s WALL ( 1335 calls) cdiaghg:para : 0.28s CPU 0.28s WALL ( 2670 calls) Called by h_psi: h_psi:vloc : 17.33s CPU 17.50s WALL ( 1413 calls) h_psi:vnl : 1.94s CPU 1.97s WALL ( 1413 calls) add_vuspsi : 0.97s CPU 1.01s WALL ( 1413 calls) General routines calbec : 1.24s CPU 1.23s WALL ( 1725 calls) fft : 0.13s CPU 0.09s WALL ( 242 calls) ffts : 0.00s CPU 0.02s WALL ( 64 calls) fftw : 19.30s CPU 19.54s WALL ( 143924 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 6.80s CPU 6.77s WALL ( 144230 calls) PWSCF : 38.39s CPU 40.16s WALL This run was terminated on: 19:39:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=