Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5:16 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 80 78 21 2832 2771 397 Max 82 79 22 2834 2786 403 Sum 2893 2839 769 101987 99965 14361 bravais-lattice index = 14 lattice parameter (alat) = 11.3558 a.u. unit-cell volume = 1035.4585 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 80.0000 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)= 11.355752 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 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) Mn 15.00 54.93800 Mn( 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 =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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: 101987 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 99965 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 714, 132) NL pseudopotentials 1.72 Mb ( 357, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2834) G-vector shells 0.00 Mb ( 640) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.75 Mb ( 714, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 1.27 Mb ( 316, 2, 132) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 109.99681, renormalised to 110.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 72.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 19.2 secs total energy = -896.11314968 Ry Harris-Foulkes estimate = -914.69676034 Ry estimated scf accuracy < 21.67387718 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 44.4 secs total energy = -900.48455525 Ry Harris-Foulkes estimate = -981.25727362 Ry estimated scf accuracy < 329.79148077 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 68.4 secs total energy = -910.86231459 Ry Harris-Foulkes estimate = -921.67608701 Ry estimated scf accuracy < 63.88600054 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 81.6 secs total energy = -915.79055521 Ry Harris-Foulkes estimate = -916.91920932 Ry estimated scf accuracy < 53.73500358 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 91.9 secs total energy = -915.94304974 Ry Harris-Foulkes estimate = -915.97410657 Ry estimated scf accuracy < 49.90931481 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 102.4 secs total energy = -917.59172176 Ry Harris-Foulkes estimate = -916.11359906 Ry estimated scf accuracy < 49.43829709 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 113.5 secs total energy = -911.39081601 Ry Harris-Foulkes estimate = -917.99045470 Ry estimated scf accuracy < 58.80892899 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.4 total cpu time spent up to now is 123.9 secs total energy = -914.04596007 Ry Harris-Foulkes estimate = -913.84022784 Ry estimated scf accuracy < 8.72498024 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-03, avg # of iterations = 1.0 total cpu time spent up to now is 134.1 secs total energy = -912.85296331 Ry Harris-Foulkes estimate = -914.15733876 Ry estimated scf accuracy < 17.22606225 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-03, avg # of iterations = 1.0 total cpu time spent up to now is 144.3 secs total energy = -913.60142852 Ry Harris-Foulkes estimate = -913.73644798 Ry estimated scf accuracy < 8.09273212 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 154.5 secs total energy = -913.62988881 Ry Harris-Foulkes estimate = -913.66273129 Ry estimated scf accuracy < 1.76826462 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.3 total cpu time spent up to now is 165.6 secs total energy = -913.68264952 Ry Harris-Foulkes estimate = -913.66596719 Ry estimated scf accuracy < 0.89266500 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 176.4 secs total energy = -913.73947115 Ry Harris-Foulkes estimate = -913.72606482 Ry estimated scf accuracy < 5.07110340 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 186.6 secs total energy = -913.64553723 Ry Harris-Foulkes estimate = -913.75352525 Ry estimated scf accuracy < 7.81091205 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 196.8 secs total energy = -913.67757226 Ry Harris-Foulkes estimate = -913.67763350 Ry estimated scf accuracy < 1.70934298 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 207.0 secs total energy = -913.58899113 Ry Harris-Foulkes estimate = -913.68069790 Ry estimated scf accuracy < 2.02182925 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 217.1 secs total energy = -913.65410717 Ry Harris-Foulkes estimate = -913.65971275 Ry estimated scf accuracy < 0.40308682 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 1.7 total cpu time spent up to now is 227.9 secs total energy = -913.65435933 Ry Harris-Foulkes estimate = -913.65914840 Ry estimated scf accuracy < 0.20990601 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.3 total cpu time spent up to now is 239.0 secs total energy = -913.66081461 Ry Harris-Foulkes estimate = -913.66145815 Ry estimated scf accuracy < 0.06560409 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 6.7 total cpu time spent up to now is 253.8 secs total energy = -913.66589862 Ry Harris-Foulkes estimate = -913.66689338 Ry estimated scf accuracy < 0.05825439 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-05, avg # of iterations = 1.1 total cpu time spent up to now is 264.0 secs total energy = -913.66627267 Ry Harris-Foulkes estimate = -913.66641573 Ry estimated scf accuracy < 0.01994298 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.6 total cpu time spent up to now is 276.1 secs total energy = -913.66624432 Ry Harris-Foulkes estimate = -913.66667575 Ry estimated scf accuracy < 0.01664833 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 286.8 secs total energy = -913.66624496 Ry Harris-Foulkes estimate = -913.66641883 Ry estimated scf accuracy < 0.00191795 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 5.5 total cpu time spent up to now is 300.8 secs total energy = -913.66645008 Ry Harris-Foulkes estimate = -913.66648027 Ry estimated scf accuracy < 0.00187799 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 310.9 secs total energy = -913.66643897 Ry Harris-Foulkes estimate = -913.66646880 Ry estimated scf accuracy < 0.00095420 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 321.1 secs total energy = -913.66645624 Ry Harris-Foulkes estimate = -913.66645806 Ry estimated scf accuracy < 0.00002279 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 5.4 total cpu time spent up to now is 339.1 secs total energy = -913.66646837 Ry Harris-Foulkes estimate = -913.66646887 Ry estimated scf accuracy < 0.00000330 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 1.5 total cpu time spent up to now is 349.7 secs total energy = -913.66646858 Ry Harris-Foulkes estimate = -913.66646868 Ry estimated scf accuracy < 0.00000122 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.5 total cpu time spent up to now is 361.5 secs total energy = -913.66646868 Ry Harris-Foulkes estimate = -913.66646871 Ry estimated scf accuracy < 0.00000033 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 1.9 total cpu time spent up to now is 372.3 secs total energy = -913.66646869 Ry Harris-Foulkes estimate = -913.66646870 Ry estimated scf accuracy < 0.00000004 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 4.6 total cpu time spent up to now is 391.2 secs total energy = -913.66646870 Ry Harris-Foulkes estimate = -913.66646870 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 401.4 secs total energy = -913.66646870 Ry Harris-Foulkes estimate = -913.66646870 Ry estimated scf accuracy < 0.00000001 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-12, avg # of iterations = 1.0 total cpu time spent up to now is 411.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12387 PWs) bands (ev): -69.6302 -69.6302 -69.6297 -69.6297 -39.4113 -39.4113 -39.4091 -39.4091 -38.2087 -38.2087 -38.2087 -38.2087 -38.2062 -38.2062 -38.2062 -38.2062 -10.7812 -10.7812 -9.7634 -9.7634 -9.5085 -9.5085 -9.5053 -9.5053 -9.5053 -9.5053 -9.4826 -9.4826 -9.4802 -9.4802 -9.4802 -9.4802 1.5993 1.5993 2.3570 2.3570 2.3607 2.3607 2.3607 2.3607 2.7941 2.7941 3.1528 3.1528 3.1528 3.1528 3.9638 3.9638 3.9638 3.9638 4.2929 4.2929 4.2962 4.2962 4.2962 4.2962 4.6012 4.6012 4.6062 4.6062 4.6062 4.6062 4.7342 4.7342 4.7342 4.7342 4.7460 4.7460 5.5900 5.5900 5.6174 5.6174 5.6174 5.6174 5.9320 5.9320 5.9580 5.9580 5.9580 5.9580 7.8687 7.8687 7.8687 7.8687 8.6562 8.6562 8.6562 8.6562 8.7059 8.7059 8.8163 8.8163 8.9519 8.9519 8.9519 8.9519 9.0864 9.0864 9.0864 9.0864 9.1301 9.1301 9.1757 9.1757 9.1761 9.1761 9.1761 9.1761 9.2392 9.2392 9.2392 9.2392 9.2625 9.2625 9.2625 9.2625 9.3160 9.3160 10.1882 10.1882 10.1882 10.1882 10.2340 10.2340 11.0819 11.0819 11.0819 11.0819 11.0940 11.0940 11.1223 11.1223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9935 0.9935 0.9935 0.9935 0.9650 0.9650 0.9650 0.9650 0.3501 0.3501 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 ( 12479 PWs) bands (ev): -69.6349 -69.6349 -69.6325 -69.6325 -39.4112 -39.4112 -39.4093 -39.4093 -38.2088 -38.2088 -38.2085 -38.2085 -38.2065 -38.2065 -38.2062 -38.2062 -10.7013 -10.7013 -9.8287 -9.8287 -9.5563 -9.5563 -9.5274 -9.5274 -9.5239 -9.5239 -9.4713 -9.4713 -9.4630 -9.4630 -9.4630 -9.4630 1.7652 1.7652 2.4850 2.4850 2.4871 2.4871 2.5437 2.5437 2.8017 2.8017 3.1933 3.1933 3.1939 3.1939 3.8845 3.8845 3.8845 3.8845 4.2589 4.2589 4.3147 4.3147 4.3176 4.3176 4.5246 4.5246 4.5281 4.5281 4.5431 4.5431 4.6043 4.6043 4.7517 4.7517 4.7644 4.7644 5.4177 5.4177 5.4366 5.4366 5.5409 5.5409 5.6995 5.6995 5.9023 5.9023 5.9209 5.9209 8.0605 8.0605 8.0626 8.0626 8.6064 8.6064 8.6680 8.6680 8.6889 8.6889 8.8040 8.8040 8.9331 8.9331 8.9431 8.9431 8.9989 8.9989 9.0292 9.0292 9.1004 9.1004 9.1537 9.1537 9.1573 9.1573 9.2223 9.2223 9.2225 9.2225 9.2415 9.2415 9.3594 9.3594 9.3920 9.3920 9.4101 9.4101 10.0709 10.0709 10.1001 10.1001 10.1275 10.1275 11.0019 11.0019 11.0404 11.0405 11.0471 11.0471 11.0712 11.0728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9981 0.9981 0.9923 0.9923 0.0218 0.0218 0.0020 0.0020 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 ( 12485 PWs) bands (ev): -69.6348 -69.6348 -69.6332 -69.6332 -39.4109 -39.4109 -39.4097 -39.4097 -38.2089 -38.2089 -38.2080 -38.2080 -38.2071 -38.2071 -38.2061 -38.2061 -10.5145 -10.5145 -10.0208 -10.0208 -9.5722 -9.5722 -9.5458 -9.5458 -9.5412 -9.5412 -9.4906 -9.4906 -9.4479 -9.4479 -9.4469 -9.4469 2.1328 2.1328 2.6900 2.6900 2.7479 2.7479 2.7495 2.7495 3.0208 3.0208 3.2975 3.2975 3.2982 3.2982 3.6861 3.6861 3.6876 3.6876 4.0833 4.0833 4.3224 4.3224 4.3291 4.3291 4.4578 4.4578 4.4681 4.4681 4.4701 4.4701 4.4708 4.4708 4.6353 4.6353 4.6534 4.6534 4.8328 4.8328 5.2077 5.2077 5.2262 5.2262 5.8307 5.8307 5.8878 5.8878 5.9066 5.9066 8.3623 8.3623 8.3734 8.3734 8.3908 8.3908 8.6564 8.6564 8.6631 8.6631 8.7473 8.7473 8.7878 8.7878 8.8520 8.8520 9.0038 9.0038 9.0502 9.0502 9.1048 9.1048 9.1495 9.1495 9.1873 9.1873 9.2481 9.2481 9.2859 9.2859 9.2945 9.2945 9.5375 9.5375 9.5748 9.5748 9.6530 9.6530 9.9322 9.9322 9.9468 9.9468 9.9473 9.9473 10.7670 10.7670 10.9422 10.9422 10.9447 10.9447 10.9727 10.9727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9875 0.9875 0.8315 0.8315 0.7230 0.7230 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 0.2309-0.0816 ( 12479 PWs) bands (ev): -69.6349 -69.6349 -69.6325 -69.6325 -39.4112 -39.4112 -39.4093 -39.4093 -38.2088 -38.2088 -38.2085 -38.2085 -38.2065 -38.2065 -38.2062 -38.2062 -10.7013 -10.7013 -9.8287 -9.8287 -9.5563 -9.5563 -9.5274 -9.5274 -9.5239 -9.5239 -9.4713 -9.4713 -9.4630 -9.4630 -9.4630 -9.4630 1.7652 1.7652 2.4850 2.4850 2.4871 2.4871 2.5437 2.5437 2.8017 2.8017 3.1933 3.1933 3.1939 3.1939 3.8845 3.8845 3.8845 3.8845 4.2589 4.2589 4.3147 4.3147 4.3176 4.3176 4.5246 4.5246 4.5281 4.5281 4.5431 4.5431 4.6043 4.6043 4.7517 4.7517 4.7644 4.7644 5.4177 5.4177 5.4366 5.4366 5.5409 5.5409 5.6995 5.6995 5.9023 5.9023 5.9209 5.9209 8.0605 8.0605 8.0626 8.0626 8.6064 8.6064 8.6680 8.6680 8.6889 8.6889 8.8040 8.8040 8.9331 8.9331 8.9431 8.9431 8.9989 8.9989 9.0292 9.0292 9.1004 9.1004 9.1537 9.1537 9.1573 9.1573 9.2223 9.2223 9.2225 9.2225 9.2415 9.2415 9.3594 9.3594 9.3920 9.3920 9.4101 9.4101 10.0709 10.0709 10.1001 10.1001 10.1275 10.1275 11.0019 11.0019 11.0405 11.0405 11.0472 11.0472 11.0712 11.0712 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9981 0.9981 0.9923 0.9923 0.0218 0.0218 0.0020 0.0020 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 ( 12531 PWs) bands (ev): -69.6367 -69.6367 -69.6347 -69.6347 -39.4112 -39.4112 -39.4094 -39.4094 -38.2087 -38.2087 -38.2087 -38.2087 -38.2065 -38.2065 -38.2064 -38.2064 -10.6742 -10.6742 -9.8403 -9.8403 -9.5490 -9.5490 -9.5472 -9.5472 -9.5385 -9.5385 -9.5108 -9.5108 -9.4433 -9.4433 -9.4410 -9.4410 1.8185 1.8185 2.5175 2.5175 2.5729 2.5729 2.5740 2.5740 2.8039 2.8039 3.1463 3.1463 3.2805 3.2805 3.7259 3.7259 4.0064 4.0064 4.2030 4.2030 4.2053 4.2053 4.4476 4.4476 4.4782 4.4782 4.4810 4.4810 4.5801 4.5801 4.7069 4.7069 4.7239 4.7239 4.7343 4.7343 5.2084 5.2084 5.4619 5.4619 5.5508 5.5508 5.5563 5.5563 5.9222 5.9222 5.9283 5.9283 8.0055 8.0055 8.2258 8.2258 8.5964 8.5964 8.6800 8.6800 8.7077 8.7077 8.7691 8.7691 8.9492 8.9492 8.9512 8.9512 9.0011 9.0011 9.0341 9.0341 9.0996 9.0996 9.1033 9.1033 9.1375 9.1375 9.1800 9.1800 9.2031 9.2031 9.2624 9.2624 9.3182 9.3182 9.3197 9.3197 9.6063 9.6063 9.9980 9.9980 10.0989 10.0989 10.1219 10.1219 10.7535 10.7535 11.0031 11.0031 11.0099 11.0099 11.1238 11.1238 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 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 0.9995 0.9995 0.9651 0.9651 0.3141 0.3141 0.2909 0.2909 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 ( 12504 PWs) bands (ev): -69.6355 -69.6355 -69.6341 -69.6341 -39.4109 -39.4109 -39.4097 -39.4097 -38.2089 -38.2089 -38.2082 -38.2082 -38.2069 -38.2069 -38.2062 -38.2062 -10.5146 -10.5146 -9.9812 -9.9812 -9.6308 -9.6308 -9.5631 -9.5631 -9.5464 -9.5464 -9.4739 -9.4739 -9.4444 -9.4444 -9.4291 -9.4291 2.1236 2.1236 2.7156 2.7156 2.7881 2.7881 2.8247 2.8247 2.9253 2.9253 3.2317 3.2317 3.4015 3.4015 3.5095 3.5095 3.8385 3.8385 4.0705 4.0705 4.2545 4.2545 4.2981 4.2981 4.4351 4.4351 4.4803 4.4803 4.4917 4.4917 4.5704 4.5704 4.5994 4.5994 4.7474 4.7474 4.9426 4.9426 4.9835 4.9835 5.5778 5.5778 5.5946 5.5946 5.7310 5.7310 5.9531 5.9531 8.2513 8.2513 8.4796 8.4796 8.5036 8.5036 8.5733 8.5733 8.6772 8.6772 8.8027 8.8027 8.8427 8.8427 8.9407 8.9407 8.9693 8.9693 8.9715 8.9715 9.0793 9.0793 9.1132 9.1132 9.1477 9.1477 9.1736 9.1736 9.3021 9.3021 9.3332 9.3332 9.4513 9.4513 9.5023 9.5023 9.7592 9.7592 9.8352 9.8352 9.9883 9.9883 10.0040 10.0040 10.6109 10.6109 10.8898 10.8898 10.9009 10.9009 11.0365 11.0365 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 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 0.6000 0.6000 0.1320 0.1320 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 0.2309-0.5715 ( 12548 PWs) bands (ev): -69.6368 -69.6368 -69.6362 -69.6362 -39.4107 -39.4107 -39.4099 -39.4099 -38.2090 -38.2090 -38.2077 -38.2077 -38.2075 -38.2075 -38.2062 -38.2062 -10.4108 -10.4108 -10.0813 -10.0813 -9.6813 -9.6813 -9.5570 -9.5570 -9.5210 -9.5210 -9.4761 -9.4761 -9.4369 -9.4369 -9.4342 -9.4342 2.3148 2.3148 2.6626 2.6626 2.8986 2.8986 2.9913 2.9913 3.0786 3.0786 3.3821 3.3821 3.4209 3.4209 3.4762 3.4762 3.6511 3.6511 3.8593 3.8593 4.1654 4.1654 4.2956 4.2956 4.3024 4.3024 4.4189 4.4189 4.4677 4.4677 4.4876 4.4876 4.5209 4.5209 4.7439 4.7439 4.9823 4.9823 5.2057 5.2057 5.2952 5.2952 5.6606 5.6606 5.6708 5.6708 5.9140 5.9140 8.3559 8.3559 8.4941 8.4941 8.4983 8.4983 8.5957 8.5957 8.6441 8.6441 8.7559 8.7559 8.8337 8.8337 8.8966 8.8966 8.9590 8.9590 8.9965 8.9965 9.0499 9.0499 9.1100 9.1100 9.1399 9.1399 9.1554 9.1554 9.3606 9.3606 9.3950 9.3950 9.5956 9.5956 9.6114 9.6114 9.7352 9.7352 9.8485 9.8485 9.8667 9.8667 9.9255 9.9255 10.7263 10.7263 10.8322 10.8322 10.8585 10.8585 10.9120 10.9120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0199 0.0199 0.0016 0.0016 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 0.2309-0.3266 ( 12508 PWs) bands (ev): -69.6353 -69.6353 -69.6345 -69.6345 -39.4110 -39.4110 -39.4096 -39.4096 -38.2089 -38.2089 -38.2082 -38.2082 -38.2069 -38.2069 -38.2062 -38.2062 -10.5811 -10.5811 -9.9250 -9.9250 -9.6370 -9.6370 -9.5342 -9.5342 -9.5178 -9.5178 -9.4797 -9.4797 -9.4558 -9.4558 -9.4378 -9.4378 2.0023 2.0023 2.6471 2.6471 2.7033 2.7033 2.7685 2.7685 2.8375 2.8375 3.2318 3.2318 3.2724 3.2724 3.7351 3.7351 3.7389 3.7389 4.2425 4.2425 4.2653 4.2653 4.3242 4.3242 4.4504 4.4504 4.4615 4.4615 4.4817 4.4817 4.5241 4.5241 4.6886 4.6886 4.8311 4.8311 4.8466 4.8466 5.4072 5.4072 5.5160 5.5160 5.6549 5.6549 5.7513 5.7513 5.8664 5.8664 8.2291 8.2291 8.3396 8.3396 8.5235 8.5235 8.6079 8.6079 8.6536 8.6536 8.8271 8.8271 8.8874 8.8874 8.9502 8.9502 8.9531 8.9531 8.9880 8.9880 9.0676 9.0676 9.1288 9.1288 9.1536 9.1536 9.1719 9.1719 9.2705 9.2705 9.2888 9.2888 9.4396 9.4396 9.5620 9.5620 9.6006 9.6006 9.9630 9.9630 9.9812 9.9812 10.0123 10.0123 10.8592 10.8592 10.9160 10.9160 10.9585 10.9585 10.9835 10.9835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9387 0.9387 0.7992 0.7992 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 0.4619-0.1633 ( 12485 PWs) bands (ev): -69.6348 -69.6348 -69.6332 -69.6332 -39.4109 -39.4109 -39.4097 -39.4097 -38.2089 -38.2089 -38.2080 -38.2080 -38.2071 -38.2071 -38.2061 -38.2061 -10.5145 -10.5145 -10.0208 -10.0208 -9.5722 -9.5722 -9.5458 -9.5458 -9.5412 -9.5412 -9.4906 -9.4906 -9.4479 -9.4479 -9.4469 -9.4469 2.1328 2.1328 2.6900 2.6900 2.7479 2.7479 2.7495 2.7495 3.0208 3.0208 3.2975 3.2975 3.2982 3.2982 3.6861 3.6861 3.6876 3.6876 4.0833 4.0833 4.3224 4.3224 4.3291 4.3291 4.4578 4.4578 4.4681 4.4681 4.4701 4.4701 4.4708 4.4708 4.6353 4.6353 4.6534 4.6534 4.8328 4.8328 5.2077 5.2077 5.2262 5.2262 5.8307 5.8307 5.8878 5.8878 5.9066 5.9066 8.3623 8.3623 8.3734 8.3734 8.3908 8.3908 8.6564 8.6564 8.6631 8.6631 8.7473 8.7473 8.7878 8.7878 8.8520 8.8520 9.0038 9.0038 9.0502 9.0502 9.1048 9.1048 9.1495 9.1495 9.1873 9.1873 9.2481 9.2481 9.2859 9.2859 9.2946 9.2946 9.5375 9.5375 9.5748 9.5748 9.6530 9.6530 9.9322 9.9322 9.9468 9.9468 9.9473 9.9473 10.7670 10.7670 10.9423 10.9423 10.9447 10.9447 10.9727 10.9728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9875 0.9875 0.8315 0.8315 0.7229 0.7229 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 0.0816 ( 12504 PWs) bands (ev): -69.6355 -69.6355 -69.6341 -69.6341 -39.4109 -39.4109 -39.4097 -39.4097 -38.2089 -38.2089 -38.2082 -38.2082 -38.2069 -38.2069 -38.2062 -38.2062 -10.5146 -10.5146 -9.9812 -9.9812 -9.6308 -9.6308 -9.5631 -9.5631 -9.5464 -9.5464 -9.4739 -9.4739 -9.4444 -9.4444 -9.4291 -9.4291 2.1236 2.1236 2.7156 2.7156 2.7881 2.7881 2.8247 2.8247 2.9253 2.9253 3.2317 3.2317 3.4015 3.4015 3.5095 3.5095 3.8385 3.8385 4.0705 4.0705 4.2545 4.2545 4.2981 4.2981 4.4351 4.4351 4.4803 4.4803 4.4917 4.4917 4.5704 4.5704 4.5994 4.5994 4.7474 4.7474 4.9426 4.9426 4.9835 4.9835 5.5778 5.5778 5.5946 5.5946 5.7310 5.7310 5.9531 5.9531 8.2513 8.2513 8.4796 8.4796 8.5036 8.5036 8.5733 8.5733 8.6772 8.6772 8.8027 8.8027 8.8427 8.8427 8.9407 8.9407 8.9693 8.9693 8.9715 8.9715 9.0793 9.0793 9.1132 9.1132 9.1477 9.1477 9.1736 9.1736 9.3021 9.3021 9.3332 9.3332 9.4513 9.4513 9.5023 9.5023 9.7592 9.7592 9.8352 9.8352 9.9883 9.9883 10.0040 10.0040 10.6109 10.6109 10.8898 10.8898 10.9009 10.9009 11.0365 11.0365 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 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 0.6000 0.6000 0.1320 0.1320 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 0.3266 ( 12523 PWs) bands (ev): -69.6359 -69.6359 -69.6353 -69.6353 -39.4106 -39.4106 -39.4100 -39.4100 -38.2085 -38.2085 -38.2085 -38.2085 -38.2066 -38.2066 -38.2066 -38.2066 -10.3987 -10.3987 -10.0745 -10.0745 -9.5830 -9.5830 -9.5817 -9.5817 -9.5780 -9.5780 -9.5639 -9.5639 -9.4130 -9.4130 -9.4115 -9.4115 2.3119 2.3119 2.7181 2.7181 2.8436 2.8436 3.0394 3.0394 3.0406 3.0406 3.2290 3.2290 3.3805 3.3805 3.6440 3.6440 4.0085 4.0085 4.0093 4.0093 4.0181 4.0181 4.1844 4.1844 4.2630 4.2630 4.2668 4.2668 4.5121 4.5121 4.6070 4.6070 4.7399 4.7399 4.7418 4.7418 4.8175 4.8175 5.0246 5.0246 5.2457 5.2457 5.2470 5.2470 6.0327 6.0327 6.0331 6.0331 8.3005 8.3005 8.4447 8.4447 8.6031 8.6031 8.6652 8.6652 8.6696 8.6696 8.7066 8.7066 8.7618 8.7618 8.8457 8.8457 9.0251 9.0251 9.0575 9.0575 9.0702 9.0702 9.1316 9.1316 9.1338 9.1338 9.1931 9.1931 9.2454 9.2454 9.3211 9.3211 9.5544 9.5544 9.5613 9.5613 9.6196 9.6196 9.8389 9.8389 9.9488 9.9488 9.9548 9.9548 10.4186 10.4186 10.7862 10.7862 10.8290 10.8290 10.8356 10.8356 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 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 0.9898 0.9898 0.2702 0.2702 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 0.4619-0.6532 ( 12512 PWs) bands (ev): -69.6355 -69.6355 -69.6349 -69.6349 -39.4104 -39.4104 -39.4102 -39.4102 -38.2088 -38.2088 -38.2080 -38.2080 -38.2071 -38.2071 -38.2063 -38.2063 -10.2678 -10.2678 -10.1906 -10.1906 -9.6947 -9.6947 -9.5793 -9.5793 -9.5628 -9.5628 -9.4777 -9.4777 -9.4254 -9.4254 -9.4150 -9.4150 2.5264 2.5264 2.5891 2.5891 3.0521 3.0521 3.0535 3.0535 3.1077 3.1077 3.3426 3.3426 3.5973 3.5973 3.6150 3.6150 3.6464 3.6464 3.7238 3.7238 4.0342 4.0342 4.1864 4.1864 4.1920 4.1920 4.3479 4.3479 4.3825 4.3825 4.4529 4.4529 4.5858 4.5858 4.9119 4.9119 4.9390 4.9390 5.1702 5.1702 5.1982 5.1982 5.3538 5.3538 5.7849 5.7849 6.0095 6.0095 8.3551 8.3551 8.4903 8.4903 8.5895 8.5895 8.6297 8.6297 8.6441 8.6441 8.7091 8.7091 8.8032 8.8032 8.8528 8.8528 8.9989 8.9989 9.0214 9.0214 9.0673 9.0673 9.0958 9.0958 9.1375 9.1375 9.2622 9.2622 9.2721 9.2721 9.3163 9.3163 9.6020 9.6020 9.6914 9.6914 9.7197 9.7197 9.7869 9.7869 9.8235 9.8235 9.8983 9.8983 10.6469 10.6469 10.7022 10.7022 10.7916 10.7916 10.8398 10.8398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.9313 0.9313 0.3455 0.3455 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 ( 12548 PWs) bands (ev): -69.6368 -69.6368 -69.6362 -69.6362 -39.4107 -39.4107 -39.4099 -39.4099 -38.2090 -38.2090 -38.2077 -38.2077 -38.2075 -38.2075 -38.2062 -38.2062 -10.4108 -10.4108 -10.0813 -10.0813 -9.6813 -9.6813 -9.5570 -9.5570 -9.5210 -9.5210 -9.4761 -9.4761 -9.4369 -9.4369 -9.4342 -9.4342 2.3148 2.3148 2.6626 2.6626 2.8986 2.8986 2.9913 2.9913 3.0786 3.0786 3.3821 3.3821 3.4209 3.4209 3.4762 3.4762 3.6511 3.6511 3.8593 3.8593 4.1654 4.1654 4.2956 4.2956 4.3024 4.3024 4.4189 4.4189 4.4677 4.4677 4.4876 4.4876 4.5209 4.5209 4.7439 4.7439 4.9823 4.9823 5.2057 5.2057 5.2952 5.2952 5.6606 5.6606 5.6708 5.6708 5.9140 5.9140 8.3559 8.3559 8.4941 8.4941 8.4983 8.4983 8.5957 8.5957 8.6441 8.6441 8.7559 8.7559 8.8337 8.8337 8.8966 8.8966 8.9590 8.9590 8.9965 8.9965 9.0499 9.0499 9.1100 9.1100 9.1399 9.1399 9.1554 9.1554 9.3606 9.3606 9.3950 9.3950 9.5956 9.5956 9.6114 9.6114 9.7352 9.7352 9.8485 9.8485 9.8667 9.8667 9.9255 9.9255 10.7263 10.7263 10.8322 10.8322 10.8585 10.8585 10.9120 10.9120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0199 0.0199 0.0016 0.0016 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 0.3464-0.2449 ( 12504 PWs) bands (ev): -69.6355 -69.6355 -69.6341 -69.6341 -39.4109 -39.4109 -39.4097 -39.4097 -38.2089 -38.2089 -38.2082 -38.2082 -38.2069 -38.2069 -38.2062 -38.2062 -10.5146 -10.5146 -9.9812 -9.9812 -9.6308 -9.6308 -9.5631 -9.5631 -9.5464 -9.5464 -9.4739 -9.4739 -9.4444 -9.4444 -9.4291 -9.4291 2.1236 2.1236 2.7156 2.7156 2.7881 2.7881 2.8247 2.8247 2.9253 2.9253 3.2317 3.2317 3.4015 3.4015 3.5095 3.5095 3.8385 3.8385 4.0705 4.0705 4.2545 4.2545 4.2981 4.2981 4.4351 4.4351 4.4803 4.4803 4.4917 4.4917 4.5704 4.5704 4.5994 4.5994 4.7474 4.7474 4.9426 4.9426 4.9835 4.9835 5.5778 5.5778 5.5946 5.5946 5.7310 5.7310 5.9531 5.9531 8.2513 8.2513 8.4796 8.4796 8.5036 8.5036 8.5733 8.5733 8.6772 8.6772 8.8027 8.8027 8.8427 8.8427 8.9407 8.9407 8.9693 8.9693 8.9715 8.9715 9.0793 9.0793 9.1132 9.1132 9.1477 9.1477 9.1736 9.1736 9.3021 9.3021 9.3332 9.3332 9.4513 9.4513 9.5023 9.5023 9.7592 9.7592 9.8352 9.8352 9.9883 9.9883 10.0040 10.0040 10.6109 10.6109 10.8898 10.8898 10.9009 10.9009 11.0365 11.0365 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 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 0.6000 0.6000 0.1320 0.1320 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 0.3464-0.0000 ( 12508 PWs) bands (ev): -69.6353 -69.6353 -69.6345 -69.6345 -39.4110 -39.4110 -39.4096 -39.4096 -38.2089 -38.2089 -38.2082 -38.2082 -38.2069 -38.2069 -38.2062 -38.2062 -10.5811 -10.5811 -9.9250 -9.9250 -9.6370 -9.6370 -9.5342 -9.5342 -9.5178 -9.5178 -9.4797 -9.4797 -9.4558 -9.4558 -9.4378 -9.4378 2.0023 2.0023 2.6471 2.6471 2.7033 2.7033 2.7685 2.7685 2.8375 2.8375 3.2318 3.2318 3.2724 3.2724 3.7351 3.7351 3.7389 3.7389 4.2425 4.2425 4.2653 4.2653 4.3242 4.3242 4.4504 4.4504 4.4615 4.4615 4.4817 4.4817 4.5241 4.5241 4.6886 4.6886 4.8311 4.8311 4.8466 4.8466 5.4072 5.4072 5.5160 5.5160 5.6549 5.6549 5.7513 5.7513 5.8664 5.8664 8.2291 8.2291 8.3396 8.3396 8.5235 8.5235 8.6079 8.6079 8.6536 8.6536 8.8271 8.8271 8.8874 8.8874 8.9502 8.9502 8.9531 8.9531 8.9880 8.9880 9.0676 9.0676 9.1288 9.1288 9.1536 9.1536 9.1719 9.1719 9.2705 9.2705 9.2888 9.2888 9.4396 9.4396 9.5620 9.5620 9.6006 9.6006 9.9630 9.9630 9.9812 9.9812 10.0123 10.0123 10.8592 10.8592 10.9160 10.9160 10.9585 10.9585 10.9835 10.9835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9387 0.9387 0.7992 0.7992 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 0.3464-0.7348 ( 12490 PWs) bands (ev): -69.6345 -69.6345 -69.6342 -69.6342 -39.4105 -39.4105 -39.4100 -39.4100 -38.2088 -38.2088 -38.2078 -38.2078 -38.2073 -38.2073 -38.2062 -38.2062 -10.3521 -10.3521 -10.1082 -10.1082 -9.6921 -9.6921 -9.6329 -9.6329 -9.4846 -9.4846 -9.4608 -9.4608 -9.4520 -9.4520 -9.4249 -9.4249 2.3989 2.3989 2.6781 2.6781 2.9729 2.9729 3.0962 3.0962 3.1362 3.1362 3.3186 3.3186 3.3886 3.3886 3.4965 3.4965 3.6864 3.6864 3.8336 3.8336 4.0652 4.0652 4.2151 4.2151 4.3524 4.3524 4.3799 4.3799 4.4045 4.4045 4.4356 4.4356 4.5468 4.5468 4.7996 4.7996 4.9632 4.9632 5.1642 5.1642 5.3517 5.3517 5.6492 5.6492 5.6943 5.6943 5.7803 5.7803 8.3976 8.3976 8.4744 8.4744 8.4932 8.4932 8.6641 8.6641 8.6811 8.6811 8.7670 8.7670 8.8252 8.8252 8.8605 8.8605 8.9312 8.9312 9.0158 9.0158 9.0291 9.0291 9.1105 9.1105 9.1623 9.1623 9.1840 9.1840 9.2996 9.2996 9.3915 9.3915 9.5858 9.5858 9.6528 9.6528 9.7374 9.7374 9.7734 9.7734 9.8927 9.8927 9.9423 9.9423 10.6368 10.6368 10.8173 10.8173 10.8462 10.8462 10.9042 10.9042 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 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 0.6428 0.6428 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 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 12548 PWs) bands (ev): -69.6368 -69.6368 -69.6362 -69.6362 -39.4107 -39.4107 -39.4099 -39.4099 -38.2090 -38.2090 -38.2077 -38.2077 -38.2075 -38.2075 -38.2062 -38.2062 -10.4108 -10.4108 -10.0813 -10.0813 -9.6813 -9.6813 -9.5570 -9.5570 -9.5210 -9.5210 -9.4761 -9.4761 -9.4369 -9.4369 -9.4342 -9.4342 2.3148 2.3148 2.6626 2.6626 2.8986 2.8986 2.9913 2.9913 3.0786 3.0786 3.3821 3.3821 3.4209 3.4209 3.4762 3.4762 3.6511 3.6511 3.8593 3.8593 4.1654 4.1654 4.2956 4.2956 4.3024 4.3024 4.4189 4.4189 4.4677 4.4677 4.4876 4.4876 4.5209 4.5209 4.7439 4.7439 4.9823 4.9823 5.2057 5.2057 5.2952 5.2952 5.6606 5.6606 5.6708 5.6708 5.9140 5.9140 8.3559 8.3559 8.4941 8.4941 8.4983 8.4983 8.5957 8.5957 8.6441 8.6441 8.7559 8.7559 8.8337 8.8337 8.8966 8.8966 8.9590 8.9590 8.9965 8.9965 9.0499 9.0499 9.1100 9.1100 9.1399 9.1399 9.1554 9.1554 9.3606 9.3606 9.3950 9.3950 9.5956 9.5956 9.6114 9.6114 9.7352 9.7352 9.8485 9.8485 9.8667 9.8667 9.9255 9.9255 10.7263 10.7263 10.8322 10.8322 10.8585 10.8585 10.9120 10.9120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0199 0.0199 0.0016 0.0016 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 0.5715 ( 12490 PWs) bands (ev): -69.6345 -69.6345 -69.6342 -69.6342 -39.4105 -39.4105 -39.4100 -39.4100 -38.2088 -38.2088 -38.2078 -38.2078 -38.2073 -38.2073 -38.2062 -38.2062 -10.3521 -10.3521 -10.1082 -10.1082 -9.6921 -9.6921 -9.6329 -9.6329 -9.4846 -9.4846 -9.4608 -9.4608 -9.4520 -9.4520 -9.4249 -9.4249 2.3989 2.3989 2.6781 2.6781 2.9729 2.9729 3.0962 3.0962 3.1362 3.1362 3.3186 3.3186 3.3886 3.3886 3.4965 3.4965 3.6864 3.6864 3.8336 3.8336 4.0652 4.0652 4.2151 4.2151 4.3524 4.3524 4.3799 4.3799 4.4045 4.4045 4.4356 4.4356 4.5468 4.5468 4.7996 4.7996 4.9632 4.9632 5.1642 5.1642 5.3517 5.3517 5.6492 5.6492 5.6943 5.6943 5.7803 5.7803 8.3976 8.3976 8.4744 8.4744 8.4932 8.4932 8.6641 8.6641 8.6811 8.6811 8.7670 8.7670 8.8252 8.8252 8.8605 8.8605 8.9312 8.9312 9.0158 9.0158 9.0291 9.0291 9.1105 9.1105 9.1623 9.1623 9.1840 9.1840 9.2996 9.2996 9.3915 9.3915 9.5858 9.5858 9.6528 9.6528 9.7374 9.7374 9.7734 9.7734 9.8927 9.8927 9.9423 9.9423 10.6368 10.6368 10.8173 10.8173 10.8462 10.8462 10.9042 10.9042 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 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 0.6428 0.6428 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 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 12512 PWs) bands (ev): -69.6355 -69.6355 -69.6349 -69.6349 -39.4104 -39.4104 -39.4102 -39.4102 -38.2088 -38.2088 -38.2080 -38.2080 -38.2071 -38.2071 -38.2063 -38.2063 -10.2678 -10.2678 -10.1906 -10.1906 -9.6947 -9.6947 -9.5793 -9.5793 -9.5628 -9.5628 -9.4777 -9.4777 -9.4254 -9.4254 -9.4150 -9.4150 2.5264 2.5264 2.5891 2.5891 3.0521 3.0521 3.0535 3.0535 3.1077 3.1077 3.3426 3.3426 3.5973 3.5973 3.6150 3.6150 3.6464 3.6464 3.7238 3.7238 4.0342 4.0342 4.1864 4.1864 4.1920 4.1920 4.3479 4.3479 4.3825 4.3825 4.4529 4.4529 4.5858 4.5858 4.9119 4.9119 4.9390 4.9390 5.1702 5.1702 5.1982 5.1982 5.3538 5.3538 5.7849 5.7849 6.0095 6.0095 8.3551 8.3551 8.4903 8.4903 8.5895 8.5895 8.6297 8.6297 8.6441 8.6441 8.7091 8.7091 8.8032 8.8032 8.8528 8.8528 8.9989 8.9989 9.0214 9.0214 9.0673 9.0673 9.0958 9.0958 9.1375 9.1375 9.2622 9.2622 9.2721 9.2721 9.3163 9.3163 9.6020 9.6020 9.6914 9.6914 9.7197 9.7197 9.7869 9.7869 9.8235 9.8235 9.8983 9.8983 10.6469 10.6469 10.7022 10.7022 10.7916 10.7916 10.8398 10.8398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.9313 0.9313 0.3454 0.3454 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 9.3076 ev ! total energy = -913.66646870 Ry Harris-Foulkes estimate = -913.66646870 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -311.07957593 Ry hartree contribution = 235.24758353 Ry xc contribution = -226.99637130 Ry ewald contribution = -610.83667785 Ry smearing contrib. (-TS) = -0.00142716 Ry convergence has been achieved in 33 iterations Writing output data file MnxFeO2x2.save init_run : 5.30s CPU 5.53s WALL ( 1 calls) electrons : 401.01s CPU 404.54s WALL ( 1 calls) Called by init_run: wfcinit : 5.00s CPU 5.10s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 340.97s CPU 343.86s WALL ( 33 calls) sum_band : 56.52s CPU 56.97s WALL ( 33 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 34 calls) v_h : 0.02s CPU 0.02s WALL ( 34 calls) v_xc : 0.20s CPU 0.20s WALL ( 34 calls) newd : 2.94s CPU 2.97s WALL ( 34 calls) mix_rho : 0.26s CPU 0.28s WALL ( 33 calls) Called by c_bands: init_us_2 : 1.34s CPU 1.29s WALL ( 1273 calls) cegterg : 323.76s CPU 326.04s WALL ( 627 calls) Called by sum_band: sum_band:bec : 3.88s CPU 3.90s WALL ( 627 calls) addusdens : 1.32s CPU 1.35s WALL ( 33 calls) Called by *egterg: h_psi : 219.29s CPU 221.01s WALL ( 2104 calls) s_psi : 17.11s CPU 17.05s WALL ( 2104 calls) g_psi : 0.46s CPU 0.48s WALL ( 1458 calls) cdiaghg : 46.11s CPU 46.52s WALL ( 2085 calls) cegterg:over : 13.67s CPU 13.81s WALL ( 1458 calls) cegterg:upda : 10.86s CPU 10.97s WALL ( 1458 calls) cegterg:last : 6.63s CPU 6.62s WALL ( 662 calls) cdiaghg:chol : 2.84s CPU 2.86s WALL ( 2085 calls) cdiaghg:inve : 2.18s CPU 2.19s WALL ( 2085 calls) cdiaghg:para : 3.77s CPU 3.85s WALL ( 4170 calls) Called by h_psi: h_psi:vloc : 178.94s CPU 180.53s WALL ( 2104 calls) h_psi:vnl : 39.36s CPU 39.52s WALL ( 2104 calls) add_vuspsi : 20.62s CPU 20.63s WALL ( 2104 calls) General routines calbec : 26.73s CPU 26.94s WALL ( 2731 calls) fft : 0.38s CPU 0.41s WALL ( 1038 calls) ffts : 0.10s CPU 0.10s WALL ( 268 calls) fftw : 205.58s CPU 207.38s WALL ( 927076 calls) interpolate : 0.23s CPU 0.22s WALL ( 268 calls) Parallel routines fft_scatter : 61.51s CPU 61.82s WALL ( 928382 calls) PWSCF : 6m52.13s CPU 6m57.63s WALL This run was terminated on: 18:12:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=