Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:56 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 77 45 12 2722 1197 181 Max 78 46 13 2726 1215 187 Sum 2803 1639 463 98069 43407 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2054 a.u. unit-cell volume = 994.8784 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.205425 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 98069 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43407 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 312, 116) NL pseudopotentials 0.75 Mb ( 156, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2725) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 312, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 95.99678, renormalised to 96.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 11.0 secs total energy = -622.91600449 Ry Harris-Foulkes estimate = -626.85219994 Ry estimated scf accuracy < 5.07011293 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 3.3 total cpu time spent up to now is 22.0 secs total energy = -622.43822185 Ry Harris-Foulkes estimate = -638.46451920 Ry estimated scf accuracy < 64.76087678 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.3 total cpu time spent up to now is 32.9 secs total energy = -623.22799228 Ry Harris-Foulkes estimate = -629.04204651 Ry estimated scf accuracy < 37.88750910 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 5.2 total cpu time spent up to now is 41.4 secs total energy = -625.52418273 Ry Harris-Foulkes estimate = -627.30442456 Ry estimated scf accuracy < 29.59198862 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.9 secs total energy = -625.99320349 Ry Harris-Foulkes estimate = -626.75661456 Ry estimated scf accuracy < 16.69083562 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 52.4 secs total energy = -626.29875075 Ry Harris-Foulkes estimate = -626.53419143 Ry estimated scf accuracy < 6.16141910 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 57.9 secs total energy = -626.42000434 Ry Harris-Foulkes estimate = -626.40260688 Ry estimated scf accuracy < 0.64521513 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 63.7 secs total energy = -626.33019285 Ry Harris-Foulkes estimate = -626.44402363 Ry estimated scf accuracy < 1.89303225 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.2 secs total energy = -626.40918839 Ry Harris-Foulkes estimate = -626.42592994 Ry estimated scf accuracy < 0.87580703 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.7 secs total energy = -626.41844519 Ry Harris-Foulkes estimate = -626.42100465 Ry estimated scf accuracy < 0.14804403 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.4 total cpu time spent up to now is 81.3 secs total energy = -626.42662864 Ry Harris-Foulkes estimate = -626.42814842 Ry estimated scf accuracy < 0.04402161 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 7.3 total cpu time spent up to now is 91.5 secs total energy = -626.43555712 Ry Harris-Foulkes estimate = -626.43663769 Ry estimated scf accuracy < 0.02314218 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 2.2 total cpu time spent up to now is 97.6 secs total energy = -626.43553026 Ry Harris-Foulkes estimate = -626.43645954 Ry estimated scf accuracy < 0.00428308 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 3.1 total cpu time spent up to now is 104.6 secs total energy = -626.43616491 Ry Harris-Foulkes estimate = -626.43648237 Ry estimated scf accuracy < 0.02232692 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 110.1 secs total energy = -626.43608426 Ry Harris-Foulkes estimate = -626.43627860 Ry estimated scf accuracy < 0.01358626 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 115.5 secs total energy = -626.43601446 Ry Harris-Foulkes estimate = -626.43616893 Ry estimated scf accuracy < 0.00449896 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 121.0 secs total energy = -626.43606858 Ry Harris-Foulkes estimate = -626.43608762 Ry estimated scf accuracy < 0.00021253 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 5.6 total cpu time spent up to now is 130.4 secs total energy = -626.43611336 Ry Harris-Foulkes estimate = -626.43612974 Ry estimated scf accuracy < 0.00040789 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 135.9 secs total energy = -626.43611777 Ry Harris-Foulkes estimate = -626.43612128 Ry estimated scf accuracy < 0.00008068 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-08, avg # of iterations = 1.2 total cpu time spent up to now is 141.4 secs total energy = -626.43611829 Ry Harris-Foulkes estimate = -626.43612012 Ry estimated scf accuracy < 0.00004785 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 146.9 secs total energy = -626.43611939 Ry Harris-Foulkes estimate = -626.43611945 Ry estimated scf accuracy < 0.00000066 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 5.0 total cpu time spent up to now is 160.5 secs total energy = -626.43612043 Ry Harris-Foulkes estimate = -626.43612050 Ry estimated scf accuracy < 0.00000271 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 166.0 secs total energy = -626.43612039 Ry Harris-Foulkes estimate = -626.43612044 Ry estimated scf accuracy < 0.00000172 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 171.5 secs total energy = -626.43612040 Ry Harris-Foulkes estimate = -626.43612041 Ry estimated scf accuracy < 0.00000040 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 177.0 secs total energy = -626.43612041 Ry Harris-Foulkes estimate = -626.43612041 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 5.1 total cpu time spent up to now is 186.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -11.2757 -11.2757 -10.1853 -10.1853 -10.1334 -10.1334 -10.1285 -10.1285 -10.1285 -10.1285 -10.0677 -10.0677 -10.0627 -10.0627 -10.0627 -10.0627 1.0343 1.0343 1.8092 1.8092 1.8175 1.8175 1.8176 1.8176 2.0566 2.0566 2.4818 2.4818 2.4818 2.4818 3.2472 3.2472 3.2480 3.2480 3.2480 3.2480 3.8112 3.8112 3.8112 3.8112 3.8173 3.8173 3.8361 3.8361 3.8361 3.8361 4.3129 4.3129 4.3163 4.3163 4.3163 4.3163 5.0441 5.0441 5.0698 5.0698 5.0698 5.0698 5.4320 5.4320 5.4482 5.4482 5.4482 5.4482 7.1324 7.1324 7.1324 7.1324 7.8060 7.8060 7.9910 7.9910 7.9910 7.9910 8.0912 8.0912 8.1198 8.1198 8.1198 8.1198 8.3729 8.3729 8.3729 8.3729 8.5096 8.5096 8.5096 8.5096 8.6025 8.6025 8.6744 8.6744 8.6745 8.6745 8.6813 8.6813 8.7999 8.7999 8.8976 8.8976 8.8976 8.8976 9.6161 9.6161 9.6161 9.6161 9.6721 9.6721 10.2897 10.2897 10.2897 10.2897 10.3064 10.3064 10.5826 10.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7058 0.7058 0.0018 0.0018 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5405 PWs) bands (ev): -11.1851 -11.1851 -10.2767 -10.2767 -10.1588 -10.1588 -10.1352 -10.1352 -10.1312 -10.1312 -10.0666 -10.0666 -10.0622 -10.0622 -10.0619 -10.0619 1.1998 1.1998 1.9424 1.9424 1.9475 1.9475 1.9874 1.9874 2.0858 2.0858 2.5538 2.5538 2.5546 2.5546 3.2478 3.2478 3.2738 3.2738 3.2744 3.2744 3.5605 3.5605 3.5607 3.5607 3.7049 3.7049 4.0167 4.0167 4.0189 4.0189 4.2284 4.2284 4.2553 4.2553 4.2568 4.2568 4.8205 4.8205 4.8387 4.8387 5.0055 5.0055 5.1797 5.1797 5.3525 5.3525 5.3635 5.3635 7.3532 7.3532 7.3542 7.3542 7.7725 7.7725 8.0008 8.0008 8.0248 8.0248 8.0863 8.0863 8.1750 8.1750 8.1907 8.1907 8.2243 8.2243 8.2338 8.2338 8.5508 8.5508 8.5690 8.5690 8.6435 8.6435 8.6766 8.6766 8.7482 8.7482 8.7529 8.7529 8.8038 8.8038 8.8759 8.8759 8.9142 8.9142 9.4956 9.4956 9.4975 9.4975 9.5377 9.5377 10.2372 10.2372 10.2445 10.2445 10.2573 10.2573 10.4941 10.4941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.9870 0.9870 0.6425 0.6425 0.0089 0.0089 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5429 PWs) bands (ev): -10.9522 -10.9522 -10.5489 -10.5489 -10.1415 -10.1415 -10.1366 -10.1366 -10.1353 -10.1353 -10.0921 -10.0921 -10.0625 -10.0625 -10.0616 -10.0616 1.5670 1.5670 2.0195 2.0195 2.2117 2.2117 2.2153 2.2153 2.3672 2.3672 2.7406 2.7406 2.7425 2.7425 3.1472 3.1472 3.1488 3.1488 3.3537 3.3537 3.4299 3.4299 3.4332 3.4332 3.5640 3.5640 4.0404 4.0404 4.0532 4.0532 4.1212 4.1212 4.1368 4.1368 4.1529 4.1529 4.1550 4.1550 4.5081 4.5081 4.5283 4.5283 5.2465 5.2465 5.2566 5.2566 5.3384 5.3384 7.5351 7.5351 7.7131 7.7131 7.7186 7.7186 8.0005 8.0005 8.0007 8.0007 8.0451 8.0451 8.0964 8.0964 8.1588 8.1588 8.2657 8.2657 8.3273 8.3273 8.5640 8.5640 8.6091 8.6091 8.6648 8.6648 8.6735 8.6735 8.7645 8.7645 8.8186 8.8186 8.9416 8.9416 8.9681 8.9681 9.1405 9.1405 9.2451 9.2451 9.2503 9.2503 9.3669 9.3669 10.1490 10.1490 10.1616 10.1616 10.1933 10.1933 10.2007 10.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.3780 0.3780 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5405 PWs) bands (ev): -11.1851 -11.1851 -10.2767 -10.2767 -10.1587 -10.1587 -10.1352 -10.1352 -10.1312 -10.1312 -10.0666 -10.0666 -10.0622 -10.0622 -10.0619 -10.0619 1.1998 1.1998 1.9424 1.9424 1.9475 1.9475 1.9874 1.9874 2.0858 2.0858 2.5538 2.5538 2.5546 2.5546 3.2479 3.2479 3.2738 3.2738 3.2744 3.2744 3.5605 3.5605 3.5607 3.5607 3.7049 3.7049 4.0167 4.0167 4.0189 4.0189 4.2284 4.2284 4.2553 4.2553 4.2568 4.2568 4.8205 4.8205 4.8387 4.8387 5.0055 5.0055 5.1797 5.1797 5.3525 5.3525 5.3635 5.3635 7.3532 7.3532 7.3542 7.3542 7.7725 7.7725 8.0008 8.0008 8.0248 8.0248 8.0863 8.0863 8.1750 8.1750 8.1907 8.1907 8.2243 8.2243 8.2338 8.2338 8.5508 8.5508 8.5690 8.5690 8.6435 8.6435 8.6766 8.6766 8.7482 8.7482 8.7529 8.7529 8.8038 8.8038 8.8759 8.8759 8.9142 8.9142 9.4956 9.4956 9.4975 9.4975 9.5377 9.5377 10.2372 10.2372 10.2445 10.2445 10.2573 10.2573 10.4942 10.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.9870 0.9870 0.6425 0.6425 0.0089 0.0089 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5397 PWs) bands (ev): -11.1556 -11.1556 -10.2295 -10.2295 -10.1723 -10.1723 -10.1685 -10.1685 -10.1602 -10.1602 -10.1472 -10.1472 -10.0294 -10.0294 -10.0260 -10.0260 1.2520 1.2520 1.9663 1.9663 2.0319 2.0319 2.0358 2.0358 2.0835 2.0835 2.5385 2.5385 2.6250 2.6250 3.2293 3.2293 3.2293 3.2293 3.3123 3.3123 3.3952 3.3952 3.7205 3.7205 3.7227 3.7227 3.9020 3.9020 4.0953 4.0953 4.2210 4.2210 4.2234 4.2234 4.3014 4.3014 4.5674 4.5674 4.8375 4.8375 5.0354 5.0354 5.0429 5.0429 5.3729 5.3729 5.3766 5.3766 7.2516 7.2516 7.5753 7.5753 7.7997 7.7997 7.9513 7.9513 8.0336 8.0336 8.0731 8.0731 8.1121 8.1121 8.1761 8.1761 8.2347 8.2347 8.3426 8.3426 8.5087 8.5087 8.5676 8.5676 8.6009 8.6009 8.6950 8.6950 8.7116 8.7116 8.7384 8.7384 8.7748 8.7748 8.8314 8.8314 9.0983 9.0983 9.3159 9.3159 9.5487 9.5487 9.5722 9.5722 10.1937 10.1937 10.2051 10.2051 10.2656 10.2656 10.3098 10.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9955 0.9955 0.9383 0.9383 0.1915 0.1915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5416 PWs) bands (ev): -10.9682 -10.9682 -10.4233 -10.4233 -10.2525 -10.2525 -10.1820 -10.1820 -10.1807 -10.1807 -10.0850 -10.0850 -10.0244 -10.0244 -10.0190 -10.0190 1.5524 1.5524 2.0651 2.0651 2.2085 2.2085 2.2877 2.2877 2.3472 2.3472 2.6702 2.6702 2.8013 2.8013 3.0014 3.0014 3.2003 3.2003 3.2437 3.2437 3.5117 3.5117 3.5194 3.5194 3.6130 3.6130 4.0083 4.0083 4.0322 4.0322 4.0643 4.0643 4.1135 4.1135 4.1626 4.1626 4.2882 4.2882 4.3524 4.3524 4.9600 4.9600 5.0555 5.0555 5.1247 5.1247 5.3441 5.3441 7.5153 7.5153 7.6503 7.6503 7.8839 7.8839 7.9083 7.9083 8.0192 8.0192 8.0721 8.0721 8.0999 8.0999 8.1643 8.1643 8.2098 8.2098 8.4020 8.4020 8.4627 8.4627 8.5446 8.5446 8.6419 8.6419 8.6996 8.6996 8.7516 8.7516 8.7845 8.7845 8.8562 8.8562 8.9183 8.9183 9.0467 9.0467 9.3233 9.3233 9.4091 9.4091 9.4196 9.4196 9.9965 9.9965 10.1106 10.1106 10.1643 10.1643 10.2713 10.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9882 0.9882 0.8817 0.8817 0.0367 0.0367 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5410 PWs) bands (ev): -10.8166 -10.8166 -10.5863 -10.5863 -10.3122 -10.3122 -10.1620 -10.1620 -10.1607 -10.1607 -10.0498 -10.0498 -10.0407 -10.0407 -10.0241 -10.0241 1.7418 1.7418 2.0103 2.0103 2.3677 2.3677 2.4250 2.4250 2.4522 2.4522 2.8503 2.8503 2.8531 2.8531 2.9243 2.9243 3.1008 3.1008 3.3313 3.3313 3.3968 3.3968 3.4211 3.4211 3.5407 3.5407 3.6810 3.6810 3.8486 3.8486 4.1138 4.1138 4.1525 4.1525 4.1572 4.1572 4.2965 4.2965 4.5608 4.5608 4.6337 4.6337 5.0267 5.0267 5.1053 5.1053 5.2941 5.2941 7.5436 7.5436 7.7924 7.7924 7.8129 7.8129 7.9019 7.9019 7.9891 7.9891 8.0357 8.0357 8.1321 8.1321 8.2102 8.2102 8.3131 8.3131 8.3661 8.3661 8.4371 8.4371 8.5243 8.5243 8.5936 8.5936 8.7478 8.7478 8.7655 8.7655 8.7984 8.7984 8.9456 8.9456 8.9827 8.9827 9.1655 9.1655 9.1968 9.1968 9.3355 9.3355 9.3479 9.3479 10.0927 10.0927 10.1089 10.1089 10.1866 10.1866 10.2038 10.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.9677 0.9677 0.7281 0.7281 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5404 PWs) bands (ev): -11.0455 -11.0455 -10.3502 -10.3502 -10.2978 -10.2978 -10.1285 -10.1285 -10.1177 -10.1177 -10.0815 -10.0815 -10.0804 -10.0804 -10.0157 -10.0157 1.4344 1.4344 2.0597 2.0597 2.1114 2.1114 2.2090 2.2090 2.2315 2.2315 2.6461 2.6461 2.6605 2.6605 3.1234 3.1234 3.3052 3.3052 3.3466 3.3466 3.3894 3.3894 3.4391 3.4391 3.6362 3.6362 3.9824 3.9824 4.0321 4.0321 4.1495 4.1495 4.1739 4.1739 4.2375 4.2375 4.3381 4.3381 4.6724 4.6724 4.9311 4.9311 5.0959 5.0959 5.2144 5.2144 5.2628 5.2628 7.5024 7.5024 7.6772 7.6772 7.7286 7.7286 7.9045 7.9045 8.0351 8.0351 8.0485 8.0485 8.1154 8.1154 8.1791 8.1791 8.2843 8.2843 8.3494 8.3494 8.4769 8.4769 8.5351 8.5351 8.6440 8.6440 8.7296 8.7296 8.7390 8.7390 8.7641 8.7641 8.8243 8.8243 8.9769 8.9769 9.1107 9.1107 9.2523 9.2523 9.3633 9.3633 9.4724 9.4724 10.1686 10.1686 10.1737 10.1737 10.2081 10.2081 10.3438 10.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9953 0.9953 0.9708 0.9708 0.2850 0.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5429 PWs) bands (ev): -10.9522 -10.9522 -10.5489 -10.5489 -10.1415 -10.1415 -10.1365 -10.1365 -10.1354 -10.1354 -10.0920 -10.0920 -10.0626 -10.0626 -10.0616 -10.0616 1.5670 1.5670 2.0195 2.0195 2.2117 2.2117 2.2153 2.2153 2.3672 2.3672 2.7406 2.7406 2.7425 2.7425 3.1472 3.1472 3.1488 3.1488 3.3537 3.3537 3.4299 3.4299 3.4332 3.4332 3.5641 3.5641 4.0404 4.0404 4.0531 4.0531 4.1212 4.1212 4.1368 4.1368 4.1530 4.1530 4.1551 4.1551 4.5081 4.5081 4.5283 4.5283 5.2466 5.2466 5.2567 5.2567 5.3384 5.3384 7.5351 7.5351 7.7131 7.7131 7.7186 7.7186 8.0005 8.0005 8.0007 8.0007 8.0452 8.0452 8.0965 8.0965 8.1588 8.1588 8.2657 8.2657 8.3273 8.3273 8.5640 8.5640 8.6091 8.6091 8.6648 8.6648 8.6735 8.6735 8.7645 8.7645 8.8186 8.8186 8.9416 8.9416 8.9681 8.9681 9.1405 9.1405 9.2451 9.2451 9.2503 9.2503 9.3669 9.3669 10.1490 10.1490 10.1616 10.1616 10.1933 10.1933 10.2007 10.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9700 0.9700 0.3781 0.3781 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5416 PWs) bands (ev): -10.9682 -10.9682 -10.4233 -10.4233 -10.2525 -10.2525 -10.1820 -10.1820 -10.1807 -10.1807 -10.0850 -10.0850 -10.0243 -10.0243 -10.0190 -10.0190 1.5524 1.5524 2.0651 2.0651 2.2085 2.2085 2.2877 2.2877 2.3472 2.3472 2.6702 2.6702 2.8013 2.8013 3.0014 3.0014 3.2003 3.2003 3.2437 3.2437 3.5117 3.5117 3.5194 3.5194 3.6131 3.6131 4.0083 4.0083 4.0322 4.0322 4.0644 4.0644 4.1135 4.1135 4.1626 4.1626 4.2882 4.2882 4.3524 4.3524 4.9600 4.9600 5.0555 5.0555 5.1247 5.1247 5.3441 5.3441 7.5153 7.5153 7.6502 7.6502 7.8839 7.8839 7.9083 7.9083 8.0192 8.0192 8.0721 8.0721 8.0999 8.0999 8.1643 8.1643 8.2098 8.2098 8.4020 8.4020 8.4627 8.4627 8.5446 8.5446 8.6419 8.6419 8.6996 8.6996 8.7516 8.7516 8.7845 8.7845 8.8562 8.8562 8.9183 8.9183 9.0467 9.0467 9.3233 9.3233 9.4091 9.4091 9.4196 9.4196 9.9965 9.9965 10.1106 10.1106 10.1643 10.1643 10.2713 10.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9882 0.9882 0.8817 0.8817 0.0367 0.0367 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5418 PWs) bands (ev): -10.8443 -10.8443 -10.4738 -10.4738 -10.2222 -10.2222 -10.2143 -10.2143 -10.2104 -10.2104 -10.2097 -10.2097 -9.9933 -9.9933 -9.9915 -9.9915 1.7297 1.7297 2.0709 2.0709 2.2710 2.2710 2.4909 2.4909 2.4913 2.4913 2.6954 2.6954 2.8424 2.8424 3.0531 3.0531 3.1796 3.1796 3.1805 3.1805 3.5116 3.5116 3.5135 3.5135 3.7136 3.7136 3.7385 3.7385 3.8520 3.8520 4.0670 4.0670 4.1810 4.1810 4.2216 4.2216 4.2238 4.2238 4.2273 4.2273 4.6792 4.6792 4.6822 4.6822 5.4081 5.4081 5.4097 5.4097 7.5489 7.5489 7.7173 7.7173 7.7426 7.7426 7.9551 7.9551 8.0588 8.0588 8.0881 8.0881 8.1067 8.1067 8.1208 8.1208 8.2473 8.2473 8.3883 8.3883 8.4015 8.4015 8.4782 8.4782 8.6269 8.6269 8.7184 8.7184 8.7281 8.7281 8.7504 8.7504 8.8954 8.8954 8.9774 8.9774 8.9983 8.9983 9.3500 9.3500 9.3543 9.3543 9.4463 9.4463 9.7670 9.7670 10.0687 10.0687 10.0700 10.0700 10.1772 10.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9979 0.9979 0.9892 0.9892 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5430 PWs) bands (ev): -10.6612 -10.6612 -10.6135 -10.6135 -10.4027 -10.4027 -10.2095 -10.2095 -10.2022 -10.2022 -10.0767 -10.0767 -10.0032 -10.0032 -10.0012 -10.0012 1.9276 1.9276 1.9733 1.9733 2.4606 2.4606 2.4821 2.4821 2.5650 2.5650 2.8021 2.8021 3.0075 3.0075 3.1029 3.1029 3.1103 3.1103 3.1191 3.1191 3.3361 3.3361 3.4224 3.4224 3.4955 3.4955 3.5345 3.5345 3.8375 3.8375 4.0935 4.0935 4.0988 4.0988 4.1421 4.1421 4.3930 4.3930 4.5160 4.5160 4.5678 4.5678 4.7575 4.7575 5.1430 5.1430 5.3743 5.3743 7.6073 7.6073 7.7464 7.7464 7.8175 7.8175 7.8364 7.8364 7.9826 7.9826 8.0111 8.0111 8.2101 8.2101 8.2184 8.2184 8.3430 8.3430 8.4036 8.4036 8.4243 8.4243 8.4560 8.4560 8.5481 8.5481 8.6180 8.6180 8.6557 8.6557 8.7450 8.7450 9.1031 9.1031 9.1514 9.1514 9.1612 9.1612 9.1991 9.1991 9.2052 9.2052 9.2954 9.2954 10.0200 10.0200 10.0393 10.0393 10.0852 10.0852 10.1372 10.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5410 PWs) bands (ev): -10.8166 -10.8166 -10.5863 -10.5863 -10.3122 -10.3122 -10.1620 -10.1620 -10.1607 -10.1607 -10.0498 -10.0498 -10.0407 -10.0407 -10.0241 -10.0241 1.7418 1.7418 2.0103 2.0103 2.3677 2.3677 2.4250 2.4250 2.4522 2.4522 2.8503 2.8503 2.8530 2.8530 2.9243 2.9243 3.1008 3.1008 3.3313 3.3313 3.3968 3.3968 3.4211 3.4211 3.5408 3.5408 3.6809 3.6809 3.8486 3.8486 4.1138 4.1138 4.1526 4.1526 4.1572 4.1572 4.2965 4.2965 4.5608 4.5608 4.6337 4.6337 5.0267 5.0267 5.1053 5.1053 5.2941 5.2941 7.5436 7.5436 7.7924 7.7924 7.8129 7.8129 7.9019 7.9019 7.9891 7.9891 8.0358 8.0358 8.1321 8.1321 8.2102 8.2102 8.3131 8.3131 8.3661 8.3661 8.4371 8.4371 8.5243 8.5243 8.5936 8.5936 8.7478 8.7478 8.7655 8.7655 8.7984 8.7984 8.9456 8.9456 8.9827 8.9827 9.1655 9.1655 9.1968 9.1968 9.3355 9.3355 9.3479 9.3479 10.0927 10.0927 10.1089 10.1089 10.1866 10.1866 10.2038 10.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.9677 0.9677 0.7281 0.7281 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5416 PWs) bands (ev): -10.9682 -10.9682 -10.4233 -10.4233 -10.2525 -10.2525 -10.1820 -10.1820 -10.1807 -10.1807 -10.0850 -10.0850 -10.0243 -10.0243 -10.0191 -10.0191 1.5524 1.5524 2.0651 2.0651 2.2085 2.2085 2.2877 2.2877 2.3472 2.3472 2.6702 2.6702 2.8013 2.8013 3.0014 3.0014 3.2002 3.2002 3.2437 3.2437 3.5117 3.5117 3.5193 3.5193 3.6130 3.6130 4.0083 4.0083 4.0322 4.0322 4.0643 4.0643 4.1135 4.1135 4.1626 4.1626 4.2882 4.2882 4.3524 4.3524 4.9600 4.9600 5.0555 5.0555 5.1246 5.1246 5.3442 5.3442 7.5153 7.5153 7.6502 7.6502 7.8839 7.8839 7.9083 7.9083 8.0192 8.0192 8.0721 8.0721 8.0999 8.0999 8.1643 8.1643 8.2098 8.2098 8.4020 8.4020 8.4627 8.4627 8.5446 8.5446 8.6419 8.6419 8.6996 8.6996 8.7516 8.7516 8.7845 8.7845 8.8562 8.8562 8.9183 8.9183 9.0467 9.0467 9.3233 9.3233 9.4091 9.4091 9.4196 9.4196 9.9965 9.9965 10.1106 10.1106 10.1643 10.1643 10.2713 10.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9882 0.9882 0.8817 0.8817 0.0367 0.0367 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5404 PWs) bands (ev): -11.0455 -11.0455 -10.3502 -10.3502 -10.2978 -10.2978 -10.1285 -10.1285 -10.1177 -10.1177 -10.0815 -10.0815 -10.0804 -10.0804 -10.0157 -10.0157 1.4344 1.4344 2.0597 2.0597 2.1114 2.1114 2.2090 2.2090 2.2315 2.2315 2.6461 2.6461 2.6605 2.6605 3.1234 3.1234 3.3052 3.3052 3.3466 3.3466 3.3894 3.3894 3.4391 3.4391 3.6362 3.6362 3.9824 3.9824 4.0321 4.0321 4.1495 4.1495 4.1739 4.1739 4.2375 4.2375 4.3381 4.3381 4.6724 4.6724 4.9310 4.9310 5.0959 5.0959 5.2144 5.2144 5.2628 5.2628 7.5024 7.5024 7.6772 7.6772 7.7286 7.7286 7.9045 7.9045 8.0351 8.0351 8.0485 8.0485 8.1154 8.1154 8.1791 8.1791 8.2843 8.2843 8.3494 8.3494 8.4769 8.4769 8.5351 8.5351 8.6440 8.6440 8.7296 8.7296 8.7390 8.7390 8.7641 8.7641 8.8243 8.8243 8.9769 8.9769 9.1107 9.1107 9.2523 9.2523 9.3633 9.3633 9.4724 9.4724 10.1686 10.1686 10.1737 10.1737 10.2081 10.2081 10.3438 10.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9953 0.9953 0.9708 0.9708 0.2851 0.2851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5396 PWs) bands (ev): -10.7693 -10.7693 -10.5036 -10.5036 -10.3859 -10.3859 -10.3118 -10.3118 -10.0828 -10.0828 -10.0652 -10.0652 -10.0366 -10.0366 -10.0082 -10.0082 1.8131 1.8131 2.0395 2.0395 2.3817 2.3817 2.5576 2.5576 2.5639 2.5639 2.7938 2.7938 2.8208 2.8208 2.9422 2.9422 3.1172 3.1172 3.2732 3.2732 3.3253 3.3253 3.4486 3.4486 3.5262 3.5262 3.7081 3.7081 3.8437 3.8437 3.9257 3.9257 4.1078 4.1078 4.1275 4.1275 4.3958 4.3958 4.5575 4.5575 4.7677 4.7677 5.0143 5.0143 5.0425 5.0425 5.1605 5.1605 7.6268 7.6268 7.7333 7.7333 7.7604 7.7604 7.9611 7.9611 7.9835 7.9835 8.0016 8.0016 8.1442 8.1442 8.2574 8.2574 8.2996 8.2996 8.3802 8.3802 8.4197 8.4197 8.4918 8.4918 8.6022 8.6022 8.6312 8.6312 8.7167 8.7167 8.7536 8.7536 8.9785 8.9785 9.0681 9.0681 9.1063 9.1063 9.2678 9.2678 9.2868 9.2868 9.3917 9.3917 9.9895 9.9895 10.1001 10.1001 10.1134 10.1134 10.2141 10.2141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5410 PWs) bands (ev): -10.8166 -10.8166 -10.5863 -10.5863 -10.3122 -10.3122 -10.1620 -10.1620 -10.1607 -10.1607 -10.0498 -10.0498 -10.0408 -10.0408 -10.0241 -10.0241 1.7418 1.7418 2.0103 2.0103 2.3677 2.3677 2.4250 2.4250 2.4522 2.4522 2.8503 2.8503 2.8531 2.8531 2.9243 2.9243 3.1008 3.1008 3.3313 3.3313 3.3968 3.3968 3.4211 3.4211 3.5408 3.5408 3.6810 3.6810 3.8486 3.8486 4.1138 4.1138 4.1526 4.1526 4.1572 4.1572 4.2965 4.2965 4.5607 4.5607 4.6337 4.6337 5.0267 5.0267 5.1053 5.1053 5.2941 5.2941 7.5436 7.5436 7.7924 7.7924 7.8129 7.8129 7.9019 7.9019 7.9891 7.9891 8.0358 8.0358 8.1321 8.1321 8.2102 8.2102 8.3131 8.3131 8.3661 8.3661 8.4371 8.4371 8.5243 8.5243 8.5936 8.5936 8.7478 8.7478 8.7655 8.7655 8.7984 8.7984 8.9456 8.9456 8.9827 8.9827 9.1655 9.1655 9.1968 9.1968 9.3355 9.3355 9.3479 9.3479 10.0927 10.0927 10.1089 10.1089 10.1866 10.1866 10.2038 10.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.9677 0.9677 0.7281 0.7281 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5396 PWs) bands (ev): -10.7693 -10.7693 -10.5036 -10.5036 -10.3859 -10.3859 -10.3118 -10.3118 -10.0827 -10.0827 -10.0652 -10.0652 -10.0366 -10.0366 -10.0082 -10.0082 1.8131 1.8131 2.0395 2.0395 2.3817 2.3817 2.5576 2.5576 2.5639 2.5639 2.7938 2.7938 2.8208 2.8208 2.9422 2.9422 3.1172 3.1172 3.2732 3.2732 3.3253 3.3253 3.4486 3.4486 3.5263 3.5263 3.7081 3.7081 3.8437 3.8437 3.9257 3.9257 4.1079 4.1079 4.1275 4.1275 4.3958 4.3958 4.5574 4.5574 4.7676 4.7676 5.0143 5.0143 5.0425 5.0425 5.1605 5.1605 7.6268 7.6268 7.7333 7.7333 7.7604 7.7604 7.9611 7.9611 7.9835 7.9835 8.0016 8.0016 8.1442 8.1442 8.2574 8.2574 8.2996 8.2996 8.3802 8.3802 8.4197 8.4197 8.4917 8.4917 8.6022 8.6022 8.6312 8.6312 8.7167 8.7167 8.7536 8.7536 8.9785 8.9785 9.0681 9.0681 9.1063 9.1063 9.2678 9.2678 9.2868 9.2868 9.3917 9.3917 9.9895 9.9895 10.1001 10.1001 10.1134 10.1134 10.2141 10.2141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5430 PWs) bands (ev): -10.6611 -10.6611 -10.6136 -10.6136 -10.4027 -10.4027 -10.2094 -10.2094 -10.2022 -10.2022 -10.0767 -10.0767 -10.0031 -10.0031 -10.0012 -10.0012 1.9276 1.9276 1.9732 1.9732 2.4606 2.4606 2.4821 2.4821 2.5650 2.5650 2.8021 2.8021 3.0075 3.0075 3.1029 3.1029 3.1102 3.1102 3.1191 3.1191 3.3361 3.3361 3.4225 3.4225 3.4955 3.4955 3.5344 3.5344 3.8375 3.8375 4.0935 4.0935 4.0988 4.0988 4.1421 4.1421 4.3930 4.3930 4.5160 4.5160 4.5678 4.5678 4.7575 4.7575 5.1430 5.1430 5.3743 5.3743 7.6073 7.6073 7.7465 7.7465 7.8175 7.8175 7.8364 7.8364 7.9826 7.9826 8.0111 8.0111 8.2101 8.2101 8.2184 8.2184 8.3430 8.3430 8.4036 8.4036 8.4243 8.4243 8.4560 8.4560 8.5481 8.5481 8.6180 8.6180 8.6557 8.6557 8.7450 8.7450 9.1031 9.1031 9.1514 9.1514 9.1611 9.1611 9.1991 9.1991 9.2052 9.2052 9.2954 9.2954 10.0200 10.0200 10.0393 10.0393 10.0852 10.0852 10.1372 10.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8118 ev ! total energy = -626.43612041 Ry Harris-Foulkes estimate = -626.43612041 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.85150508 Ry hartree contribution = 128.20783624 Ry xc contribution = -243.12519475 Ry ewald contribution = -436.66624158 Ry smearing contrib. (-TS) = -0.00101523 Ry convergence has been achieved in 26 iterations Writing output data file Fe3O4.save init_run : 3.82s CPU 3.92s WALL ( 1 calls) electrons : 179.66s CPU 181.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.04s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 150.88s CPU 152.56s WALL ( 26 calls) sum_band : 26.06s CPU 26.28s WALL ( 26 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 27 calls) v_h : 0.02s CPU 0.01s WALL ( 27 calls) v_xc : 0.14s CPU 0.16s WALL ( 27 calls) newd : 2.36s CPU 2.40s WALL ( 27 calls) mix_rho : 0.14s CPU 0.13s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.41s WALL ( 1007 calls) cegterg : 145.06s CPU 146.41s WALL ( 494 calls) Called by sum_band: sum_band:bec : 4.10s CPU 4.10s WALL ( 494 calls) addusdens : 1.09s CPU 1.11s WALL ( 26 calls) Called by *egterg: h_psi : 91.65s CPU 92.70s WALL ( 1699 calls) s_psi : 8.87s CPU 8.90s WALL ( 1699 calls) g_psi : 0.18s CPU 0.15s WALL ( 1186 calls) cdiaghg : 32.44s CPU 32.71s WALL ( 1680 calls) cegterg:over : 4.91s CPU 4.92s WALL ( 1186 calls) cegterg:upda : 3.42s CPU 3.53s WALL ( 1186 calls) cegterg:last : 1.74s CPU 1.71s WALL ( 497 calls) cdiaghg:chol : 2.00s CPU 2.00s WALL ( 1680 calls) cdiaghg:inve : 1.48s CPU 1.52s WALL ( 1680 calls) cdiaghg:para : 2.69s CPU 2.64s WALL ( 3360 calls) Called by h_psi: h_psi:vloc : 72.62s CPU 73.56s WALL ( 1699 calls) h_psi:vnl : 18.71s CPU 18.85s WALL ( 1699 calls) add_vuspsi : 9.88s CPU 9.95s WALL ( 1699 calls) General routines calbec : 12.49s CPU 12.62s WALL ( 2193 calls) fft : 0.31s CPU 0.35s WALL ( 821 calls) ffts : 0.06s CPU 0.05s WALL ( 212 calls) fftw : 82.05s CPU 83.14s WALL ( 657380 calls) interpolate : 0.12s CPU 0.14s WALL ( 212 calls) Parallel routines fft_scatter : 24.63s CPU 25.07s WALL ( 658413 calls) PWSCF : 3m 6.82s CPU 3m10.26s WALL This run was terminated on: 18:16: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=