Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:15:39 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 70 34 9 4668 1616 241 Max 71 35 10 4675 1633 252 Sum 2553 1257 357 168195 58501 8889 bravais-lattice index = 14 lattice parameter (alat) = 7.0336 a.u. unit-cell volume = 606.0735 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 7.033560 celldm(2)= 1.000000 celldm(3)= 1.741805 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.741805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574117 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) V 13.00 50.94150 V( 1.00) Mn 15.00 54.93800 Mn( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1435292), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2870585), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1435292), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2870585), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1435292), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2870585), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1435292), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2870585), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1435292), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2870585), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1435292), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2870585), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1435292), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2870585), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1435292), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2870585), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1435292), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2870585), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1435292), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2870585), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 168195 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 58501 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 422, 80) NL pseudopotentials 0.53 Mb ( 211, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4668) G-vector shells 0.02 Mb ( 2233) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 422, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.40 Mb ( 164, 2, 80) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 65.99668, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 10.8 secs total energy = -729.59556460 Ry Harris-Foulkes estimate = -742.20561853 Ry estimated scf accuracy < 14.36385085 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 21.8 secs total energy = -739.75704749 Ry Harris-Foulkes estimate = -786.54663362 Ry estimated scf accuracy < 166.66996955 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 30.5 secs total energy = -742.63611789 Ry Harris-Foulkes estimate = -746.49735133 Ry estimated scf accuracy < 46.79724000 Ry iteration # 4 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 35.9 secs total energy = -743.24570706 Ry Harris-Foulkes estimate = -742.96324479 Ry estimated scf accuracy < 28.06021312 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 40.8 secs total energy = -740.77537532 Ry Harris-Foulkes estimate = -743.28629071 Ry estimated scf accuracy < 28.61483999 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 47.6 secs total energy = -741.57299789 Ry Harris-Foulkes estimate = -741.66349098 Ry estimated scf accuracy < 0.84665371 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 5.7 total cpu time spent up to now is 55.6 secs total energy = -741.98345398 Ry Harris-Foulkes estimate = -741.76876916 Ry estimated scf accuracy < 1.35221073 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 5.2 total cpu time spent up to now is 63.1 secs total energy = -742.32950496 Ry Harris-Foulkes estimate = -742.43956740 Ry estimated scf accuracy < 30.82798800 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 68.0 secs total energy = -741.71629166 Ry Harris-Foulkes estimate = -742.33577766 Ry estimated scf accuracy < 27.71735799 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.9 total cpu time spent up to now is 73.2 secs total energy = -741.20652851 Ry Harris-Foulkes estimate = -741.86085393 Ry estimated scf accuracy < 8.19264800 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.6 total cpu time spent up to now is 80.7 secs total energy = -741.81354252 Ry Harris-Foulkes estimate = -741.82827748 Ry estimated scf accuracy < 2.35520075 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.1 total cpu time spent up to now is 85.6 secs total energy = -741.92396532 Ry Harris-Foulkes estimate = -741.81528556 Ry estimated scf accuracy < 2.01154070 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 90.5 secs total energy = -741.83365228 Ry Harris-Foulkes estimate = -741.94782564 Ry estimated scf accuracy < 4.35165940 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 95.4 secs total energy = -741.77559071 Ry Harris-Foulkes estimate = -741.84414154 Ry estimated scf accuracy < 2.70219876 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 100.3 secs total energy = -741.74876148 Ry Harris-Foulkes estimate = -741.78401101 Ry estimated scf accuracy < 1.47856036 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.2 secs total energy = -741.74661331 Ry Harris-Foulkes estimate = -741.75342003 Ry estimated scf accuracy < 0.99212251 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 110.1 secs total energy = -741.74709047 Ry Harris-Foulkes estimate = -741.74780373 Ry estimated scf accuracy < 0.84460473 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 115.4 secs total energy = -741.75008300 Ry Harris-Foulkes estimate = -741.74768830 Ry estimated scf accuracy < 0.79776244 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.0 negative rho (up, down): 4.411E-05 0.000E+00 total cpu time spent up to now is 120.4 secs total energy = -741.65057945 Ry Harris-Foulkes estimate = -741.75042067 Ry estimated scf accuracy < 0.83732976 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.6 total cpu time spent up to now is 125.5 secs total energy = -741.70841999 Ry Harris-Foulkes estimate = -741.72548097 Ry estimated scf accuracy < 0.21781527 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 131.4 secs total energy = -741.72356991 Ry Harris-Foulkes estimate = -741.72541538 Ry estimated scf accuracy < 0.08063153 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.3 total cpu time spent up to now is 136.8 secs total energy = -741.72032383 Ry Harris-Foulkes estimate = -741.72460155 Ry estimated scf accuracy < 0.05837932 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 1.7 total cpu time spent up to now is 142.0 secs total energy = -741.72174661 Ry Harris-Foulkes estimate = -741.72192041 Ry estimated scf accuracy < 0.01401627 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 3.2 total cpu time spent up to now is 147.8 secs total energy = -741.72145078 Ry Harris-Foulkes estimate = -741.72203650 Ry estimated scf accuracy < 0.00953558 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.2 total cpu time spent up to now is 152.8 secs total energy = -741.72155103 Ry Harris-Foulkes estimate = -741.72169647 Ry estimated scf accuracy < 0.00092570 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 5.5 total cpu time spent up to now is 161.4 secs total energy = -741.72183496 Ry Harris-Foulkes estimate = -741.72184406 Ry estimated scf accuracy < 0.00032661 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 1.1 total cpu time spent up to now is 166.4 secs total energy = -741.72181782 Ry Harris-Foulkes estimate = -741.72183685 Ry estimated scf accuracy < 0.00018471 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.4 total cpu time spent up to now is 171.4 secs total energy = -741.72182543 Ry Harris-Foulkes estimate = -741.72182556 Ry estimated scf accuracy < 0.00000343 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 4.8 total cpu time spent up to now is 180.2 secs total energy = -741.72182812 Ry Harris-Foulkes estimate = -741.72182810 Ry estimated scf accuracy < 0.00000078 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.3 total cpu time spent up to now is 185.2 secs total energy = -741.72182801 Ry Harris-Foulkes estimate = -741.72182813 Ry estimated scf accuracy < 0.00000127 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 190.1 secs total energy = -741.72182801 Ry Harris-Foulkes estimate = -741.72182804 Ry estimated scf accuracy < 0.00000030 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.9 total cpu time spent up to now is 196.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7255 PWs) bands (ev): -64.6360 -64.6360 -64.6309 -64.6309 -50.5340 -50.5340 -50.3891 -50.3891 -34.4228 -34.4228 -34.4110 -34.4110 -33.2246 -33.2246 -33.2165 -33.2165 -33.2116 -33.2116 -33.2033 -33.2033 -25.0202 -25.0202 -24.7853 -24.7853 -24.2695 -24.2695 -24.0921 -24.0921 -23.9958 -23.9958 -23.7816 -23.7816 0.8949 0.8949 2.1297 2.1297 7.6331 7.6331 9.7689 9.7689 10.3405 10.3405 10.4249 10.4249 11.3465 11.3465 11.6123 11.6123 11.7464 11.7464 11.8058 11.8058 11.9820 11.9820 12.1924 12.1924 12.8514 12.8514 12.8699 12.8699 12.9306 12.9306 13.1514 13.1514 13.5536 13.5536 13.6586 13.6586 14.3601 14.3601 14.3966 14.3966 15.0260 15.0260 15.1894 15.1894 15.2256 15.2256 15.6321 15.6321 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 0.9994 0.9994 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 0.1435 ( 7319 PWs) bands (ev): -64.6405 -64.6405 -64.6355 -64.6355 -50.5341 -50.5341 -50.3891 -50.3891 -34.4229 -34.4229 -34.4110 -34.4110 -33.2247 -33.2247 -33.2168 -33.2168 -33.2117 -33.2117 -33.2032 -33.2032 -25.0202 -25.0202 -24.7853 -24.7853 -24.2695 -24.2695 -24.0921 -24.0921 -23.9958 -23.9958 -23.7816 -23.7816 1.0464 1.0464 1.9160 1.9160 7.8574 7.8574 9.3119 9.3119 10.3849 10.3849 10.4750 10.4750 11.5435 11.5435 11.7401 11.7401 11.7435 11.7435 11.7627 11.7627 11.8907 11.8907 12.5362 12.5362 12.6808 12.6808 12.8042 12.8042 12.8512 12.8512 13.0516 13.0516 13.5292 13.5292 13.6002 13.6002 14.2687 14.2687 14.3204 14.3204 15.0934 15.0934 15.4213 15.4213 15.4667 15.4667 15.8628 15.8628 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 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 0.0000-0.2871 ( 7290 PWs) bands (ev): -64.6410 -64.6410 -64.6313 -64.6313 -50.5341 -50.5341 -50.3891 -50.3891 -34.4229 -34.4229 -34.4110 -34.4110 -33.2246 -33.2246 -33.2167 -33.2167 -33.2117 -33.2117 -33.2031 -33.2031 -25.0202 -25.0202 -24.7853 -24.7853 -24.2695 -24.2695 -24.0921 -24.0921 -23.9958 -23.9958 -23.7816 -23.7816 1.3921 1.3921 1.5106 1.5106 8.4188 8.4188 8.5462 8.5462 10.4387 10.4387 10.5353 10.5353 11.6606 11.6606 11.7768 11.7768 11.7896 11.7896 11.9372 11.9372 12.0029 12.0029 12.3496 12.3496 12.6398 12.6398 12.8036 12.8036 12.8599 12.8599 12.9828 12.9828 13.4522 13.4522 13.6559 13.6559 14.1498 14.1498 14.2101 14.2101 15.1593 15.1593 15.8571 15.8572 16.0424 16.0424 16.0644 16.0644 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 0.9995 0.9995 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 0.1429-0.0000 ( 7310 PWs) bands (ev): -64.6387 -64.6387 -64.6359 -64.6359 -50.5268 -50.5268 -50.3962 -50.3962 -34.4225 -34.4225 -34.4119 -34.4119 -33.2248 -33.2248 -33.2173 -33.2173 -33.2115 -33.2115 -33.2038 -33.2038 -25.0056 -25.0056 -24.7925 -24.7925 -24.2476 -24.2476 -24.0920 -24.0920 -24.0068 -24.0068 -23.8081 -23.8081 1.0545 1.0545 2.2055 2.2055 7.8226 7.8226 9.8070 9.8070 9.9304 9.9304 10.3780 10.3780 10.4408 10.4408 11.3898 11.3898 11.5705 11.5705 11.8763 11.8763 12.2048 12.2048 12.5565 12.5565 12.7874 12.7874 12.8533 12.8533 12.9888 12.9888 13.1569 13.1569 13.5630 13.5630 13.9922 13.9922 14.2975 14.2975 14.3523 14.3523 14.9896 14.9896 15.1152 15.1152 15.1390 15.1390 15.4933 15.4934 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 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 0.1429 0.1435 ( 7293 PWs) bands (ev): -64.6383 -64.6383 -64.6342 -64.6342 -50.5268 -50.5268 -50.3962 -50.3962 -34.4225 -34.4225 -34.4118 -34.4118 -33.2248 -33.2248 -33.2173 -33.2173 -33.2115 -33.2115 -33.2036 -33.2036 -25.0056 -25.0056 -24.7925 -24.7925 -24.2476 -24.2476 -24.0920 -24.0920 -24.0068 -24.0068 -23.8081 -23.8081 1.1982 1.1982 2.0113 2.0113 7.9979 7.9979 9.2954 9.2954 9.9408 9.9408 10.4374 10.4374 10.6988 10.6988 11.5167 11.5167 11.6019 11.6019 11.8822 11.8822 12.2333 12.2333 12.4629 12.4629 12.7506 12.7506 12.8402 12.8402 13.0375 13.0375 13.2258 13.2258 13.5861 13.5861 13.9160 13.9160 14.2294 14.2294 14.2745 14.2745 15.0142 15.0142 15.1835 15.1835 15.4530 15.4530 15.6883 15.6883 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 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 0.1429-0.2871 ( 7302 PWs) bands (ev): -64.6392 -64.6392 -64.6347 -64.6347 -50.5268 -50.5268 -50.3962 -50.3962 -34.4226 -34.4226 -34.4118 -34.4118 -33.2247 -33.2247 -33.2174 -33.2174 -33.2116 -33.2116 -33.2036 -33.2036 -25.0056 -25.0056 -24.7925 -24.7925 -24.2476 -24.2476 -24.0921 -24.0921 -24.0068 -24.0068 -23.8081 -23.8081 1.5205 1.5205 1.6397 1.6397 8.5180 8.5180 8.5358 8.5358 9.9517 9.9517 10.5004 10.5004 10.9065 10.9065 11.4523 11.4523 11.8744 11.8744 11.9630 11.9630 11.9694 11.9694 12.4877 12.4877 12.7441 12.7441 12.8754 12.8754 13.1878 13.1878 13.2189 13.2189 13.4068 13.4068 13.8831 13.8831 14.1357 14.1357 14.2930 14.2930 15.1009 15.1009 15.1949 15.1949 15.8060 15.8060 15.8961 15.8961 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 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 k = 0.0000 0.2857-0.0000 ( 7292 PWs) bands (ev): -64.6367 -64.6367 -64.6358 -64.6358 -50.5065 -50.5065 -50.4161 -50.4161 -34.4214 -34.4214 -34.4140 -34.4140 -33.2247 -33.2247 -33.2192 -33.2192 -33.2106 -33.2106 -33.2049 -33.2049 -24.9656 -24.9656 -24.8158 -24.8158 -24.1851 -24.1851 -24.0900 -24.0900 -24.0336 -24.0336 -23.8809 -23.8809 1.4859 1.4859 2.3593 2.3593 8.2400 8.2400 8.9023 8.9023 9.1272 9.1272 10.0484 10.0484 10.4047 10.4047 11.0655 11.0655 11.5269 11.5269 12.0733 12.0733 12.2264 12.2264 12.6689 12.6689 12.9138 12.9138 13.0683 13.0683 13.1289 13.1289 13.2688 13.2688 13.5137 13.5137 14.2834 14.2834 14.3573 14.3573 14.4104 14.4104 14.8610 14.8610 15.0244 15.0244 15.0845 15.0845 15.3404 15.3404 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 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 0.2857 0.1435 ( 7323 PWs) bands (ev): -64.6399 -64.6399 -64.6368 -64.6368 -50.5065 -50.5065 -50.4161 -50.4161 -34.4214 -34.4214 -34.4141 -34.4141 -33.2248 -33.2248 -33.2193 -33.2193 -33.2107 -33.2107 -33.2050 -33.2050 -24.9656 -24.9656 -24.8158 -24.8158 -24.1851 -24.1851 -24.0900 -24.0900 -24.0336 -24.0336 -23.8809 -23.8809 1.6027 1.6027 2.2254 2.2254 8.1452 8.1452 8.6303 8.6303 9.3800 9.3800 10.0988 10.0988 10.4551 10.4551 11.0470 11.0470 11.7171 11.7171 12.0033 12.0033 12.1928 12.1928 12.7720 12.7720 12.7832 12.7832 12.9393 12.9393 13.3529 13.3529 13.3948 13.3948 13.6249 13.6249 14.0765 14.0765 14.2147 14.2147 14.3322 14.3322 14.8670 14.8670 15.0035 15.0035 15.2258 15.2258 15.3599 15.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.2857-0.2871 ( 7308 PWs) bands (ev): -64.6387 -64.6387 -64.6359 -64.6359 -50.5065 -50.5065 -50.4161 -50.4161 -34.4214 -34.4214 -34.4140 -34.4140 -33.2247 -33.2247 -33.2193 -33.2193 -33.2107 -33.2107 -33.2048 -33.2048 -24.9656 -24.9656 -24.8158 -24.8158 -24.1851 -24.1851 -24.0900 -24.0900 -24.0336 -24.0336 -23.8809 -23.8809 1.8513 1.8513 1.9594 1.9594 8.2289 8.2289 8.2820 8.2820 9.5011 9.5011 10.1964 10.1964 10.5151 10.5151 11.0234 11.0234 11.8434 11.8434 12.0017 12.0017 12.1224 12.1224 12.7706 12.7706 12.8486 12.8486 13.2144 13.2144 13.2636 13.2636 13.3901 13.3901 13.5436 13.5436 14.1367 14.1367 14.2122 14.2122 14.4022 14.4022 14.5794 14.5794 14.9262 14.9262 15.3491 15.3491 15.3801 15.3801 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 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 0.4286-0.0000 ( 7312 PWs) bands (ev): -64.6377 -64.6377 -64.6375 -64.6375 -50.4773 -50.4773 -50.4450 -50.4450 -34.4195 -34.4195 -34.4169 -34.4169 -33.2240 -33.2240 -33.2219 -33.2219 -33.2088 -33.2088 -33.2068 -33.2068 -24.9110 -24.9110 -24.8568 -24.8568 -24.0935 -24.0935 -24.0795 -24.0795 -24.0621 -24.0621 -23.9825 -23.9825 2.0214 2.0214 2.3648 2.3648 8.0307 8.0307 8.0480 8.0480 9.3164 9.3164 9.8439 9.8439 10.4832 10.4832 10.6895 10.6895 11.8189 11.8189 11.9401 11.9401 12.6459 12.6459 12.6678 12.6678 12.8775 12.8775 12.9205 12.9205 13.5717 13.5717 13.5747 13.5747 13.6804 13.6804 14.0251 14.0251 14.2873 14.2873 14.4747 14.4747 14.5194 14.5194 14.5798 14.5798 15.0081 15.0081 15.0501 15.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 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 0.4286 0.1435 ( 7319 PWs) bands (ev): -64.6381 -64.6381 -64.6379 -64.6379 -50.4773 -50.4773 -50.4450 -50.4450 -34.4195 -34.4195 -34.4168 -34.4168 -33.2240 -33.2240 -33.2219 -33.2219 -33.2089 -33.2089 -33.2068 -33.2068 -24.9110 -24.9110 -24.8568 -24.8568 -24.0935 -24.0935 -24.0795 -24.0795 -24.0621 -24.0621 -23.9825 -23.9825 2.0812 2.0812 2.3289 2.3289 7.7779 7.7779 7.8622 7.8622 9.6074 9.6074 9.9604 9.9604 10.5190 10.5190 10.7004 10.7004 11.8730 11.8730 11.9325 11.9325 12.5870 12.5870 12.8659 12.8659 12.9086 12.9086 12.9964 12.9964 13.5062 13.5062 13.6261 13.6261 13.6834 13.6834 13.8988 13.8988 14.3340 14.3340 14.4190 14.4190 14.5519 14.5519 14.6567 14.6567 14.7994 14.7994 14.8437 14.8437 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 0.9999 0.9999 0.9962 0.9962 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 0.4286-0.2871 ( 7306 PWs) bands (ev): -64.6374 -64.6374 -64.6369 -64.6369 -50.4773 -50.4773 -50.4450 -50.4450 -34.4195 -34.4195 -34.4168 -34.4168 -33.2239 -33.2239 -33.2218 -33.2218 -33.2089 -33.2089 -33.2068 -33.2068 -24.9110 -24.9110 -24.8568 -24.8568 -24.0935 -24.0935 -24.0795 -24.0795 -24.0621 -24.0621 -23.9825 -23.9825 2.1923 2.1923 2.2418 2.2418 7.6331 7.6331 7.6582 7.6582 9.8332 9.8332 10.0400 10.0400 10.5581 10.5581 10.7115 10.7115 11.8758 11.8758 12.0108 12.0108 12.4814 12.4814 12.9187 12.9187 13.1360 13.1360 13.2173 13.2173 13.3212 13.3212 13.6050 13.6050 13.7073 13.7073 13.9272 13.9272 14.2975 14.2975 14.4229 14.4229 14.4702 14.4702 14.5638 14.5638 14.7311 14.7311 14.7594 14.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9782 0.9782 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 = 0.1429 0.1429-0.0000 ( 7318 PWs) bands (ev): -64.6391 -64.6391 -64.6366 -64.6366 -50.5202 -50.5202 -50.4026 -50.4026 -34.4222 -34.4222 -34.4127 -34.4127 -33.2249 -33.2249 -33.2177 -33.2177 -33.2116 -33.2116 -33.2042 -33.2042 -24.9957 -24.9957 -24.8011 -24.8011 -24.2307 -24.2307 -24.0858 -24.0858 -24.0255 -24.0255 -23.8209 -23.8209 1.2067 1.2067 2.2767 2.2767 8.0023 8.0023 9.6583 9.6583 9.9280 9.9280 10.2950 10.2950 10.3053 10.3053 10.5265 10.5265 11.6245 11.6245 11.9446 11.9446 12.1805 12.1805 12.5809 12.5809 12.9918 12.9918 13.0343 13.0343 13.0686 13.0686 13.1683 13.1683 13.4906 13.4906 14.0680 14.0680 14.3093 14.3093 14.3987 14.3987 14.8495 14.8495 14.9083 14.9083 15.2029 15.2029 15.5542 15.5542 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 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 = 0.1429 0.1429 0.1435 ( 7306 PWs) bands (ev): -64.6395 -64.6395 -64.6347 -64.6347 -50.5202 -50.5202 -50.4026 -50.4026 -34.4222 -34.4222 -34.4126 -34.4126 -33.2249 -33.2249 -33.2177 -33.2177 -33.2117 -33.2117 -33.2041 -33.2041 -24.9957 -24.9957 -24.8011 -24.8011 -24.2307 -24.2307 -24.0858 -24.0858 -24.0255 -24.0255 -23.8209 -23.8209 1.3423 1.3423 2.1002 2.1002 8.1367 8.1367 9.2385 9.2385 9.8704 9.8704 10.2204 10.2204 10.4798 10.4798 10.8588 10.8588 11.6782 11.6782 11.9530 11.9530 12.3010 12.3010 12.3228 12.3228 12.9191 12.9191 13.0521 13.0521 13.1436 13.1436 13.3274 13.3274 13.4971 13.4971 14.0234 14.0234 14.1830 14.1830 14.3660 14.3660 14.9440 14.9440 14.9936 14.9936 15.3519 15.3519 15.6998 15.6999 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 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 = 0.1429 0.1429-0.2871 ( 7308 PWs) bands (ev): -64.6396 -64.6396 -64.6351 -64.6351 -50.5202 -50.5202 -50.4026 -50.4026 -34.4223 -34.4223 -34.4126 -34.4126 -33.2249 -33.2249 -33.2178 -33.2178 -33.2117 -33.2117 -33.2040 -33.2040 -24.9957 -24.9957 -24.8012 -24.8012 -24.2307 -24.2307 -24.0858 -24.0858 -24.0255 -24.0255 -23.8209 -23.8209 1.6413 1.6413 1.7611 1.7611 8.5731 8.5731 8.5795 8.5795 9.8578 9.8578 10.2032 10.2032 10.6087 10.6087 11.0193 11.0193 11.9247 11.9247 11.9824 11.9824 12.0682 12.0682 12.2440 12.2440 13.0933 13.0933 13.1281 13.1281 13.2238 13.2238 13.2828 13.2828 13.3547 13.3547 13.9237 13.9237 14.2589 14.2589 14.3119 14.3119 15.0005 15.0005 15.1047 15.1047 15.6680 15.6680 15.7049 15.7049 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 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 = 0.1429 0.2857-0.0000 ( 7311 PWs) bands (ev): -64.6386 -64.6386 -64.6362 -64.6362 -50.5019 -50.5019 -50.4204 -50.4204 -34.4213 -34.4213 -34.4147 -34.4147 -33.2251 -33.2251 -33.2192 -33.2192 -33.2112 -33.2112 -33.2052 -33.2052 -24.9664 -24.9664 -24.8277 -24.8277 -24.1913 -24.1913 -24.0685 -24.0685 -24.0598 -24.0598 -23.8614 -23.8614 1.6153 1.6153 2.4208 2.4208 8.3758 8.3758 9.0205 9.0205 9.0880 9.0880 10.1095 10.1095 10.2889 10.2889 10.4110 10.4110 11.6343 11.6343 11.9356 11.9356 12.3280 12.3280 12.4297 12.4297 12.9808 12.9808 13.1241 13.1241 13.2930 13.2930 13.3252 13.3252 13.5198 13.5198 14.3199 14.3199 14.3696 14.3696 14.5444 14.5444 14.5656 14.5656 14.7623 14.7623 15.1169 15.1169 15.2912 15.2912 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 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 = 0.1429 0.2857 0.1435 ( 7320 PWs) bands (ev): -64.6388 -64.6388 -64.6372 -64.6372 -50.5019 -50.5019 -50.4204 -50.4204 -34.4213 -34.4213 -34.4146 -34.4146 -33.2251 -33.2251 -33.2193 -33.2193 -33.2112 -33.2112 -33.2052 -33.2052 -24.9664 -24.9664 -24.8277 -24.8277 -24.1913 -24.1913 -24.0686 -24.0686 -24.0598 -24.0598 -23.8615 -23.8615 1.7240 1.7240 2.2991 2.2991 8.3092 8.3092 8.6305 8.6305 9.4641 9.4641 10.0650 10.0650 10.2507 10.2507 10.5516 10.5516 11.7384 11.7384 11.9617 11.9617 12.2386 12.2386 12.5093 12.5093 12.8797 12.8797 13.1790 13.1790 13.3690 13.3690 13.4533 13.4533 13.5503 13.5503 14.1075 14.1075 14.3190 14.3190 14.3599 14.3599 14.6822 14.6822 14.9184 14.9184 15.1749 15.1749 15.3059 15.3059 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 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 = 0.1429 0.2857-0.2871 ( 7326 PWs) bands (ev): -64.6405 -64.6405 -64.6364 -64.6364 -50.5019 -50.5019 -50.4204 -50.4204 -34.4213 -34.4213 -34.4146 -34.4146 -33.2251 -33.2251 -33.2193 -33.2193 -33.2113 -33.2113 -33.2051 -33.2051 -24.9664 -24.9664 -24.8278 -24.8278 -24.1913 -24.1913 -24.0686 -24.0686 -24.0598 -24.0598 -23.8615 -23.8615 1.9511 1.9511 2.0588 2.0588 8.3220 8.3220 8.3880 8.3880 9.6186 9.6186 10.0380 10.0380 10.1959 10.1959 10.6532 10.6532 11.9089 11.9089 12.0130 12.0130 12.1278 12.1278 12.5000 12.5000 13.0591 13.0591 13.1788 13.1788 13.3537 13.3537 13.3886 13.3886 13.5945 13.5945 14.1559 14.1559 14.2278 14.2278 14.3885 14.3885 14.7177 14.7177 14.7349 14.7349 15.3046 15.3046 15.3216 15.3216 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 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 = 0.1429 0.4286-0.0000 ( 7345 PWs) bands (ev): -64.6396 -64.6396 -64.6395 -64.6395 -50.4755 -50.4755 -50.4464 -50.4464 -34.4196 -34.4196 -34.4172 -34.4172 -33.2248 -33.2248 -33.2214 -33.2214 -33.2100 -33.2100 -33.2065 -33.2065 -24.9214 -24.9214 -24.8707 -24.8707 -24.1523 -24.1523 -24.1136 -24.1136 -24.0024 -24.0024 -23.9273 -23.9273 2.1153 2.1153 2.4290 2.4290 8.1327 8.1327 8.1849 8.1849 9.3767 9.3767 9.8788 9.8788 10.3342 10.3342 10.4321 10.4321 11.7960 11.7960 11.8583 11.8583 12.3937 12.3937 12.5623 12.5623 12.8553 12.8553 13.0923 13.0923 13.5515 13.5515 13.5709 13.5709 13.6698 13.6698 13.9200 13.9200 14.2384 14.2384 14.2540 14.2540 14.7614 14.7614 14.8864 14.8864 15.0295 15.0295 15.0605 15.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 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 = 0.1429 0.4286 0.1435 ( 7332 PWs) bands (ev): -64.6392 -64.6392 -64.6383 -64.6383 -50.4755 -50.4755 -50.4464 -50.4464 -34.4196 -34.4196 -34.4172 -34.4172 -33.2248 -33.2248 -33.2213 -33.2213 -33.2100 -33.2100 -33.2065 -33.2065 -24.9214 -24.9214 -24.8707 -24.8707 -24.1522 -24.1522 -24.1136 -24.1136 -24.0024 -24.0024 -23.9273 -23.9273 2.1690 2.1690 2.3952 2.3952 7.9506 7.9506 7.9901 7.9901 9.6238 9.6238 9.9824 9.9824 10.3172 10.3172 10.4207 10.4207 11.8514 11.8514 11.9085 11.9085 12.4112 12.4112 12.6543 12.6543 12.8889 12.8889 13.1805 13.1805 13.4203 13.4203 13.5866 13.5866 13.6676 13.6676 13.8197 13.8197 14.2971 14.2971 14.3845 14.3845 14.7023 14.7023 14.8473 14.8473 14.8920 14.8920 14.9722 14.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0115 0.0115 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 = 0.1429 0.4286-0.2871 ( 7350 PWs) bands (ev): -64.6401 -64.6401 -64.6399 -64.6399 -50.4755 -50.4755 -50.4464 -50.4464 -34.4196 -34.4196 -34.4172 -34.4172 -33.2248 -33.2248 -33.2214 -33.2214 -33.2101 -33.2101 -33.2066 -33.2066 -24.9214 -24.9214 -24.8708 -24.8708 -24.1522 -24.1522 -24.1137 -24.1137 -24.0024 -24.0024 -23.9273 -23.9273 2.2675 2.2675 2.3165 2.3165 7.7844 7.7844 7.8505 7.8505 9.8966 9.8966 10.0249 10.0249 10.2635 10.2635 10.3690 10.3690 11.9162 11.9162 12.0229 12.0229 12.3770 12.3770 12.7318 12.7318 12.9931 12.9931 13.2867 13.2867 13.2995 13.2995 13.4774 13.4774 13.7203 13.7203 13.7773 13.7773 14.4014 14.4014 14.4407 14.4407 14.5786 14.5786 14.6329 14.6329 14.8453 14.8453 14.9938 14.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9452 0.9452 0.2077 0.2077 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 = 0.2857 0.2857-0.0000 ( 7338 PWs) bands (ev): -64.6392 -64.6392 -64.6388 -64.6388 -50.4890 -50.4890 -50.4326 -50.4326 -34.4208 -34.4208 -34.4162 -34.4162 -33.2255 -33.2255 -33.2201 -33.2201 -33.2116 -33.2116 -33.2060 -33.2060 -24.9623 -24.9623 -24.8608 -24.8608 -24.1969 -24.1969 -24.1268 -24.1268 -23.9925 -23.9925 -23.8459 -23.8459 1.9555 1.9555 2.5479 2.5479 8.5060 8.5060 9.0818 9.0818 9.1635 9.1635 9.5215 9.5215 10.1007 10.1007 10.2883 10.2883 11.6955 11.6955 11.7822 11.7822 12.1446 12.1446 12.4407 12.4407 12.7663 12.7663 13.3165 13.3165 13.3747 13.3747 13.4746 13.4746 13.5619 13.5619 14.0761 14.0761 14.3520 14.3520 14.4034 14.4034 14.5230 14.5230 14.8426 14.8426 15.1462 15.1462 15.1814 15.1814 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 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 = 0.2857 0.2857 0.1435 ( 7341 PWs) bands (ev): -64.6405 -64.6405 -64.6379 -64.6379 -50.4890 -50.4890 -50.4326 -50.4326 -34.4208 -34.4208 -34.4162 -34.4162 -33.2256 -33.2256 -33.2201 -33.2201 -33.2116 -33.2116 -33.2059 -33.2059 -24.9623 -24.9623 -24.8608 -24.8608 -24.1969 -24.1969 -24.1268 -24.1268 -23.9925 -23.9925 -23.8459 -23.8459 2.0382 2.0382 2.4632 2.4632 8.4901 8.4901 8.6876 8.6876 9.2471 9.2471 9.9387 9.9387 10.0243 10.0243 10.1524 10.1524 11.7429 11.7429 11.8982 11.8982 12.1966 12.1966 12.4507 12.4507 12.7167 12.7167 13.3200 13.3200 13.4715 13.4715 13.4939 13.4939 13.5407 13.5407 14.0118 14.0118 14.2629 14.2629 14.4540 14.4540 14.5435 14.5435 14.9189 14.9189 15.1283 15.1283 15.2218 15.2218 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 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 = 0.2857 0.2857-0.2871 ( 7336 PWs) bands (ev): -64.6392 -64.6392 -64.6387 -64.6387 -50.4890 -50.4890 -50.4326 -50.4326 -34.4208 -34.4208 -34.4162 -34.4162 -33.2256 -33.2256 -33.2201 -33.2201 -33.2116 -33.2116 -33.2059 -33.2059 -24.9623 -24.9623 -24.8608 -24.8608 -24.1969 -24.1969 -24.1268 -24.1268 -23.9925 -23.9925 -23.8459 -23.8459 2.2024 2.2024 2.2969 2.2969 8.3061 8.3061 8.7020 8.7020 9.4398 9.4398 9.6992 9.6992 9.9288 9.9288 10.3061 10.3061 11.9275 11.9275 12.0173 12.0173 12.2422 12.2422 12.3200 12.3200 12.7613 12.7613 13.2786 13.2786 13.4874 13.4874 13.5177 13.5177 13.5963 13.5963 13.9664 13.9664 14.3448 14.3448 14.4079 14.4079 14.6557 14.6557 14.8017 14.8017 15.0966 15.0966 15.3117 15.3117 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 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 = 0.2857 0.4286-0.0000 ( 7344 PWs) bands (ev): -64.6398 -64.6398 -64.6390 -64.6390 -50.4706 -50.4706 -50.4505 -50.4505 -34.4197 -34.4197 -34.4181 -34.4181 -33.2255 -33.2255 -33.2216 -33.2216 -33.2110 -33.2110 -33.2070 -33.2070 -24.9421 -24.9421 -24.9043 -24.9043 -24.1919 -24.1919 -24.1699 -24.1699 -23.9196 -23.9196 -23.8654 -23.8654 2.3508 2.3508 2.5756 2.5756 8.3084 8.3084 8.4769 8.4769 9.5056 9.5056 9.6555 9.6555 10.0948 10.0948 10.2666 10.2666 11.7404 11.7404 11.7881 11.7881 12.0650 12.0650 12.3191 12.3191 12.7981 12.7981 13.0566 13.0566 13.4982 13.4982 13.5753 13.5753 13.6989 13.6989 13.8317 13.8317 14.2474 14.2474 14.2757 14.2757 14.7008 14.7008 14.9177 14.9177 15.1163 15.1163 15.2036 15.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0048 0.0048 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 = 0.2857 0.4286 0.1435 ( 7327 PWs) bands (ev): -64.6386 -64.6386 -64.6379 -64.6379 -50.4706 -50.4706 -50.4505 -50.4505 -34.4197 -34.4197 -34.4181 -34.4181 -33.2255 -33.2255 -33.2216 -33.2216 -33.2110 -33.2110 -33.2069 -33.2069 -24.9421 -24.9421 -24.9043 -24.9043 -24.1919 -24.1919 -24.1699 -24.1699 -23.9196 -23.9196 -23.8654 -23.8654 2.3869 2.3869 2.5491 2.5491 8.2514 8.2514 8.4062 8.4062 9.4118 9.4118 9.7835 9.7835 10.0805 10.0805 10.2003 10.2003 11.8085 11.8085 11.8767 11.8767 12.1728 12.1728 12.3545 12.3545 12.7290 12.7290 13.0053 13.0053 13.5194 13.5194 13.5649 13.5649 13.7017 13.7017 13.7933 13.7933 14.3122 14.3122 14.4076 14.4076 14.7387 14.7387 14.8945 14.8945 15.0273 15.0273 15.1738 15.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0749 0.0749 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 = 0.2857 0.4286-0.2871 ( 7318 PWs) bands (ev): -64.6379 -64.6379 -64.6374 -64.6374 -50.4706 -50.4706 -50.4505 -50.4505 -34.4197 -34.4197 -34.4181 -34.4181 -33.2255 -33.2255 -33.2216 -33.2216 -33.2109 -33.2109 -33.2069 -33.2069 -24.9421 -24.9421 -24.9043 -24.9043 -24.1919 -24.1919 -24.1699 -24.1699 -23.9196 -23.9196 -23.8654 -23.8654 2.4519 2.4519 2.4937 2.4937 8.1619 8.1619 8.3696 8.3696 9.5328 9.5328 9.6558 9.6558 10.0870 10.0870 10.1318 10.1318 11.9201 11.9201 11.9635 11.9635 12.2606 12.2606 12.4907 12.4907 12.5814 12.5814 12.9349 12.9349 13.5338 13.5338 13.5498 13.5498 13.7136 13.7136 13.7773 13.7773 14.4314 14.4314 14.5651 14.5651 14.7189 14.7189 14.7474 14.7474 14.9330 14.9330 15.2098 15.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.2078 0.2078 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 = 0.4286 0.4286-0.0000 ( 7350 PWs) bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -50.4638 -50.4638 -50.4566 -50.4566 -34.4196 -34.4196 -34.4190 -34.4190 -33.2253 -33.2253 -33.2231 -33.2231 -33.2104 -33.2104 -33.2081 -33.2081 -24.9517 -24.9517 -24.9375 -24.9375 -24.2077 -24.2077 -24.2008 -24.2008 -23.8599 -23.8599 -23.8400 -23.8400 2.5912 2.5912 2.6741 2.6741 8.3531 8.3531 8.4678 8.4678 9.6070 9.6070 9.7743 9.7743 9.9768 9.9768 10.1858 10.1858 11.6916 11.6916 11.7653 11.7653 11.9755 11.9755 12.1402 12.1402 12.7255 12.7255 12.8092 12.8092 13.5495 13.5495 13.5906 13.5906 13.7574 13.7574 13.8063 13.8063 14.1632 14.1632 14.1922 14.1922 14.6588 14.6588 14.8266 14.8266 15.2015 15.2015 15.3440 15.3440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5301 0.5301 0.0301 0.0301 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 = 0.4286 0.4286 0.1435 ( 7338 PWs) bands (ev): -64.6393 -64.6393 -64.6383 -64.6383 -50.4638 -50.4638 -50.4566 -50.4566 -34.4196 -34.4196 -34.4190 -34.4190 -33.2253 -33.2253 -33.2231 -33.2231 -33.2103 -33.2103 -33.2081 -33.2081 -24.9517 -24.9517 -24.9375 -24.9375 -24.2077 -24.2077 -24.2008 -24.2008 -23.8598 -23.8598 -23.8400 -23.8400 2.6027 2.6027 2.6625 2.6625 8.4165 8.4165 8.5778 8.5778 9.3732 9.3732 9.6976 9.6976 9.9524 9.9524 10.1252 10.1252 11.8268 11.8268 11.8628 11.8628 12.0162 12.0162 12.0920 12.0920 12.6426 12.6426 12.7367 12.7367 13.5945 13.5945 13.6087 13.6087 13.7598 13.7598 13.7931 13.7931 14.2712 14.2712 14.3165 14.3165 14.6884 14.6884 14.8368 14.8368 15.0006 15.0006 15.2536 15.2536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4870 0.4870 0.0755 0.0755 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 = 0.4286 0.4286-0.2871 ( 7284 PWs) bands (ev): -64.6355 -64.6355 -64.6351 -64.6351 -50.4638 -50.4638 -50.4566 -50.4566 -34.4196 -34.4196 -34.4190 -34.4190 -33.2253 -33.2253 -33.2231 -33.2231 -33.2101 -33.2101 -33.2079 -33.2079 -24.9517 -24.9517 -24.9375 -24.9375 -24.2077 -24.2077 -24.2008 -24.2008 -23.8598 -23.8598 -23.8400 -23.8400 2.6239 2.6239 2.6414 2.6414 8.4995 8.4995 8.7479 8.7479 9.1899 9.1899 9.4017 9.4017 10.0550 10.0550 10.0845 10.0845 11.7601 11.7601 11.7642 11.7642 12.3115 12.3115 12.3832 12.3832 12.4192 12.4192 12.5987 12.5987 13.6230 13.6230 13.6449 13.6449 13.7670 13.7670 13.7939 13.7939 14.4702 14.4702 14.5867 14.5867 14.6426 14.6426 14.6867 14.6867 14.7959 14.7959 15.0724 15.0724 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 0.9998 0.9998 0.3578 0.3578 0.0717 0.0717 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 13.7591 ev ! total energy = -741.72182802 Ry Harris-Foulkes estimate = -741.72182803 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.37399505 Ry hartree contribution = 203.96021906 Ry xc contribution = -109.17251950 Ry ewald contribution = -484.13518643 Ry smearing contrib. (-TS) = -0.00034610 Ry convergence has been achieved in 32 iterations Writing output data file MnVAs.save init_run : 2.33s CPU 2.47s WALL ( 1 calls) electrons : 186.91s CPU 192.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 1.99s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 155.88s CPU 157.95s WALL ( 32 calls) sum_band : 27.50s CPU 29.05s WALL ( 32 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 33 calls) v_h : 0.04s CPU 0.02s WALL ( 33 calls) v_xc : 0.21s CPU 0.23s WALL ( 33 calls) newd : 3.00s CPU 4.48s WALL ( 33 calls) mix_rho : 0.24s CPU 0.23s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.73s WALL ( 1950 calls) cegterg : 146.86s CPU 148.53s WALL ( 960 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.53s WALL ( 960 calls) addusdens : 1.73s CPU 2.93s WALL ( 32 calls) Called by *egterg: h_psi : 93.98s CPU 95.40s WALL ( 3290 calls) s_psi : 5.22s CPU 5.10s WALL ( 3290 calls) g_psi : 0.24s CPU 0.26s WALL ( 2300 calls) cdiaghg : 29.00s CPU 29.13s WALL ( 3260 calls) cegterg:over : 6.08s CPU 6.24s WALL ( 2300 calls) cegterg:upda : 4.75s CPU 4.77s WALL ( 2300 calls) cegterg:last : 2.44s CPU 2.44s WALL ( 990 calls) cdiaghg:chol : 1.80s CPU 1.73s WALL ( 3260 calls) cdiaghg:inve : 1.30s CPU 1.12s WALL ( 3260 calls) cdiaghg:para : 2.07s CPU 2.00s WALL ( 6520 calls) Called by h_psi: h_psi:vloc : 79.27s CPU 80.37s WALL ( 3290 calls) h_psi:vnl : 14.33s CPU 14.57s WALL ( 3290 calls) add_vuspsi : 7.42s CPU 7.66s WALL ( 3290 calls) General routines calbec : 9.77s CPU 9.83s WALL ( 4250 calls) fft : 0.56s CPU 0.58s WALL ( 1007 calls) ffts : 0.04s CPU 0.06s WALL ( 260 calls) fftw : 89.22s CPU 90.40s WALL ( 864732 calls) interpolate : 0.16s CPU 0.20s WALL ( 260 calls) Parallel routines fft_scatter : 30.71s CPU 31.52s WALL ( 865999 calls) PWSCF : 3m13.53s CPU 3m20.11s WALL This run was terminated on: 13:18:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=