Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:50:41 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 49 49 13 3523 3523 505 Max 50 50 14 3536 3536 518 Sum 1793 1793 497 127153 127153 18479 bravais-lattice index = 14 lattice parameter (alat) = 8.4350 a.u. unit-cell volume = 1316.0827 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.434981 celldm(2)= 1.000000 celldm(3)= 2.192961 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 2.192961 ) 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 0.456004 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1520015), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1520015), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1520015), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1520015), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1520015), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1520015), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1520015), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1520015), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1520015), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1520015), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 127153 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 894, 88) NL pseudopotentials 1.60 Mb ( 447, 234) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.03 Mb ( 3536) G-vector shells 0.01 Mb ( 1734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 894, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.63 Mb ( 234, 2, 88) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 73.96371, renormalised to 74.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 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 16.8 secs total energy = -672.24975938 Ry Harris-Foulkes estimate = -673.29960490 Ry estimated scf accuracy < 1.32788071 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.6 total cpu time spent up to now is 28.3 secs total energy = -668.02877752 Ry Harris-Foulkes estimate = -676.46928887 Ry estimated scf accuracy < 57.82674938 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 4.6 total cpu time spent up to now is 41.0 secs total energy = -672.46264250 Ry Harris-Foulkes estimate = -673.40288993 Ry estimated scf accuracy < 7.68198973 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.6 secs total energy = -673.01945565 Ry Harris-Foulkes estimate = -673.08756954 Ry estimated scf accuracy < 0.30277664 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -673.02355016 Ry Harris-Foulkes estimate = -673.04269808 Ry estimated scf accuracy < 0.08839550 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.9 total cpu time spent up to now is 66.5 secs total energy = -673.01688875 Ry Harris-Foulkes estimate = -673.02849113 Ry estimated scf accuracy < 0.03243323 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.8 total cpu time spent up to now is 75.0 secs total energy = -673.02031682 Ry Harris-Foulkes estimate = -673.02092445 Ry estimated scf accuracy < 0.00218835 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 5.7 total cpu time spent up to now is 85.9 secs total energy = -673.02071952 Ry Harris-Foulkes estimate = -673.02083288 Ry estimated scf accuracy < 0.00055934 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-07, avg # of iterations = 1.9 total cpu time spent up to now is 93.2 secs total energy = -673.02077034 Ry Harris-Foulkes estimate = -673.02077895 Ry estimated scf accuracy < 0.00004840 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 3.2 total cpu time spent up to now is 102.2 secs total energy = -673.02077724 Ry Harris-Foulkes estimate = -673.02078653 Ry estimated scf accuracy < 0.00006131 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 110.1 secs total energy = -673.02077694 Ry Harris-Foulkes estimate = -673.02078038 Ry estimated scf accuracy < 0.00000881 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 118.5 secs total energy = -673.02077823 Ry Harris-Foulkes estimate = -673.02077839 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 126.9 secs total energy = -673.02077836 Ry Harris-Foulkes estimate = -673.02077838 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.9 total cpu time spent up to now is 135.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15829 PWs) bands (ev): -69.8723 -69.8723 -69.8620 -69.8620 -39.6509 -39.6509 -39.6330 -39.6330 -38.4941 -38.4941 -38.4635 -38.4635 -38.3899 -38.3899 -38.3860 -38.3860 -19.6412 -19.6412 -19.4426 -19.4426 -15.8094 -15.8094 -15.7890 -15.7890 -6.1668 -6.1668 -6.0377 -6.0377 -4.3277 -4.3277 -4.1263 -4.1263 -4.0351 -4.0351 -3.9999 -3.9999 -1.0921 -1.0921 -0.3859 -0.3859 2.2948 2.2948 2.3119 2.3119 2.3603 2.3603 2.4553 2.4553 2.8873 2.8873 2.9533 2.9533 4.8964 4.8964 5.9847 5.9847 6.3758 6.3758 6.5210 6.5210 6.8484 6.8484 7.1506 7.1506 7.2126 7.2126 8.1205 8.1205 8.2132 8.2132 8.6408 8.6408 8.7408 8.7408 8.7431 8.7431 8.8269 8.8269 9.2266 9.2266 10.2817 10.2817 10.5234 10.5234 10.6749 10.6749 10.9213 10.9213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1520 ( 15792 PWs) bands (ev): -69.8689 -69.8689 -69.8630 -69.8630 -39.6509 -39.6509 -39.6329 -39.6329 -38.4941 -38.4941 -38.4634 -38.4634 -38.3900 -38.3900 -38.3859 -38.3859 -19.6412 -19.6412 -19.4427 -19.4427 -15.8094 -15.8094 -15.7890 -15.7890 -6.1658 -6.1658 -6.0392 -6.0392 -4.3277 -4.3277 -4.1159 -4.1159 -4.0460 -4.0460 -3.9998 -3.9998 -1.0890 -1.0890 -0.3750 -0.3750 2.2504 2.2504 2.2945 2.2945 2.3601 2.3601 2.4550 2.4550 2.8870 2.8870 2.9534 2.9534 5.0740 5.0740 5.8543 5.8543 6.3554 6.3554 6.5165 6.5165 6.8594 6.8594 7.1595 7.1595 7.2200 7.2200 8.1420 8.1420 8.2078 8.2078 8.6686 8.6686 8.7528 8.7528 8.7549 8.7549 8.8396 8.8396 9.2314 9.2314 10.2706 10.2706 10.3946 10.3946 10.5141 10.5141 11.2456 11.3260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15854 PWs) bands (ev): -69.8715 -69.8715 -69.8641 -69.8641 -39.6501 -39.6501 -39.6339 -39.6339 -38.4927 -38.4927 -38.4651 -38.4651 -38.3898 -38.3898 -38.3861 -38.3861 -19.6227 -19.6227 -19.4428 -19.4428 -15.8243 -15.8243 -15.8044 -15.8044 -6.1814 -6.1814 -6.0335 -6.0335 -4.3398 -4.3398 -4.1802 -4.1802 -4.0175 -4.0175 -3.9856 -3.9856 -1.0118 -1.0118 -0.3501 -0.3501 2.3272 2.3272 2.3560 2.3560 2.3840 2.3840 2.4724 2.4724 2.8620 2.8620 2.9385 2.9385 5.0335 5.0335 5.9386 5.9386 6.2395 6.2395 6.4794 6.4794 6.5866 6.5866 7.0004 7.0004 7.2780 7.2780 8.1442 8.1442 8.2386 8.2386 8.3908 8.3908 8.6592 8.6592 8.7001 8.7001 9.0613 9.0613 9.2942 9.2942 9.6759 9.6759 10.2671 10.2671 10.9441 10.9441 11.2096 11.2096 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 0.9674 0.9674 0.0000 0.0000 0.0000 0.0000 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 0.1520 ( 15857 PWs) bands (ev): -69.8703 -69.8703 -69.8655 -69.8655 -39.6501 -39.6501 -39.6339 -39.6339 -38.4927 -38.4927 -38.4651 -38.4651 -38.3898 -38.3898 -38.3861 -38.3861 -19.6227 -19.6227 -19.4428 -19.4428 -15.8243 -15.8243 -15.8044 -15.8044 -6.1808 -6.1808 -6.0345 -6.0345 -4.3414 -4.3414 -4.1738 -4.1738 -4.0207 -4.0207 -3.9873 -3.9873 -1.0076 -1.0076 -0.3456 -0.3456 2.3134 2.3134 2.3283 2.3283 2.3824 2.3824 2.4724 2.4724 2.8633 2.8633 2.9457 2.9457 5.1298 5.1298 5.8170 5.8170 6.2550 6.2550 6.4751 6.4751 6.6105 6.6105 7.0109 7.0109 7.2798 7.2798 8.1557 8.1557 8.2296 8.2296 8.4450 8.4450 8.6632 8.6632 8.7052 8.7052 9.0506 9.0506 9.2922 9.2922 9.6739 9.6739 10.2742 10.2742 11.0318 11.0318 11.4279 11.4279 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 0.3568 0.3568 0.0000 0.0000 0.0000 0.0000 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 ( 15878 PWs) bands (ev): -69.8710 -69.8710 -69.8659 -69.8659 -39.6476 -39.6476 -39.6364 -39.6364 -38.4886 -38.4886 -38.4695 -38.4695 -38.3892 -38.3892 -38.3867 -38.3867 -19.5750 -19.5750 -19.4489 -19.4489 -15.8566 -15.8566 -15.8405 -15.8405 -6.1887 -6.1887 -6.0487 -6.0487 -4.3498 -4.3498 -4.1974 -4.1974 -4.0552 -4.0552 -4.0107 -4.0107 -0.7845 -0.7845 -0.2779 -0.2779 2.4099 2.4099 2.4287 2.4287 2.4806 2.4806 2.5142 2.5142 2.7696 2.7696 2.9154 2.9154 5.1724 5.1724 5.5206 5.5206 5.9857 5.9857 6.3903 6.3903 6.5556 6.5556 6.8597 6.8597 7.4695 7.4695 8.0158 8.0158 8.2245 8.2245 8.3738 8.3738 8.4388 8.4388 8.4711 8.4711 9.1935 9.1935 9.2954 9.2954 9.4207 9.4207 9.9838 9.9838 11.0361 11.0361 11.6709 11.6709 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 0.9904 0.9904 0.4658 0.4658 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 = 0.0000 0.2857 0.1520 ( 15904 PWs) bands (ev): -69.8722 -69.8722 -69.8663 -69.8663 -39.6476 -39.6476 -39.6365 -39.6365 -38.4886 -38.4886 -38.4696 -38.4696 -38.3893 -38.3893 -38.3868 -38.3868 -19.5750 -19.5750 -19.4490 -19.4490 -15.8566 -15.8566 -15.8405 -15.8405 -6.1885 -6.1885 -6.0490 -6.0490 -4.3521 -4.3521 -4.1928 -4.1928 -4.0560 -4.0560 -4.0119 -4.0119 -0.7773 -0.7773 -0.2839 -0.2839 2.4101 2.4101 2.4274 2.4274 2.4780 2.4780 2.5147 2.5147 2.7698 2.7698 2.9185 2.9185 5.1312 5.1312 5.4317 5.4317 6.0885 6.0885 6.4079 6.4079 6.5550 6.5550 6.8702 6.8702 7.4682 7.4682 8.0339 8.0339 8.2075 8.2075 8.3766 8.3766 8.4367 8.4367 8.4674 8.4674 9.2572 9.2572 9.3903 9.3903 9.4205 9.4205 10.0094 10.0094 11.0865 11.0865 11.6193 11.6193 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 0.9883 0.9883 0.5052 0.5052 0.0960 0.0960 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 ( 15902 PWs) bands (ev): -69.8698 -69.8698 -69.8686 -69.8686 -39.6441 -39.6441 -39.6401 -39.6401 -38.4826 -38.4826 -38.4758 -38.4758 -38.3885 -38.3885 -38.3876 -38.3876 -19.5178 -19.5178 -19.4723 -19.4723 -15.8795 -15.8795 -15.8731 -15.8731 -6.1567 -6.1567 -6.0979 -6.0979 -4.2943 -4.2943 -4.1881 -4.1881 -4.1327 -4.1327 -4.0815 -4.0815 -0.4910 -0.4910 -0.2918 -0.2918 2.4870 2.4870 2.4970 2.4970 2.5546 2.5546 2.6096 2.6096 2.6784 2.6784 2.8207 2.8207 5.0002 5.0002 5.0721 5.0721 6.2275 6.2275 6.4133 6.4133 6.6394 6.6394 6.7324 6.7324 7.7658 7.7658 7.9931 7.9931 8.1014 8.1014 8.1536 8.1536 8.2479 8.2479 8.2643 8.2643 9.1427 9.1427 9.3032 9.3032 9.5543 9.5543 9.7327 9.7327 10.9993 10.9993 11.4745 11.4745 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 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 0.1520 ( 15902 PWs) bands (ev): -69.8698 -69.8698 -69.8685 -69.8685 -39.6441 -39.6441 -39.6401 -39.6401 -38.4826 -38.4826 -38.4758 -38.4758 -38.3885 -38.3885 -38.3876 -38.3876 -19.5178 -19.5178 -19.4723 -19.4723 -15.8795 -15.8795 -15.8731 -15.8731 -6.1567 -6.1567 -6.0980 -6.0980 -4.2959 -4.2959 -4.1871 -4.1871 -4.1325 -4.1325 -4.0809 -4.0809 -0.4846 -0.4846 -0.2952 -0.2952 2.4871 2.4871 2.4972 2.4972 2.5549 2.5549 2.6116 2.6116 2.6814 2.6814 2.8093 2.8093 4.9757 4.9757 5.0318 5.0318 6.2651 6.2651 6.4354 6.4354 6.6408 6.6408 6.7384 6.7384 7.7623 7.7623 8.0068 8.0068 8.1033 8.1033 8.1518 8.1518 8.2400 8.2400 8.2618 8.2618 9.2223 9.2223 9.3841 9.3841 9.5570 9.5570 9.7456 9.7456 11.0584 11.0584 11.6406 11.6406 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 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 ( 15849 PWs) bands (ev): -69.8708 -69.8708 -69.8644 -69.8644 -39.6493 -39.6493 -39.6347 -39.6347 -38.4914 -38.4914 -38.4666 -38.4666 -38.3895 -38.3895 -38.3863 -38.3863 -19.6050 -19.6050 -19.4420 -19.4420 -15.8391 -15.8391 -15.8199 -15.8199 -6.1951 -6.1951 -6.0296 -6.0296 -4.3580 -4.3580 -4.1944 -4.1944 -4.0482 -4.0482 -3.9525 -3.9525 -0.9364 -0.9364 -0.3161 -0.3161 2.3593 2.3593 2.3757 2.3757 2.4170 2.4170 2.4980 2.4980 2.8015 2.8015 2.9672 2.9672 5.1287 5.1287 5.9401 5.9401 6.1850 6.1850 6.3007 6.3007 6.4509 6.4509 6.9142 6.9142 7.3259 7.3259 8.1215 8.1215 8.1999 8.1999 8.2552 8.2552 8.5765 8.5765 8.6290 8.6290 9.2162 9.2162 9.3250 9.3250 9.5659 9.5659 9.8275 9.8275 11.2857 11.2857 11.4572 11.4572 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 0.0000 0.0000 0.0000 0.0000 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 0.1520 ( 15870 PWs) bands (ev): -69.8715 -69.8715 -69.8650 -69.8650 -39.6493 -39.6493 -39.6347 -39.6347 -38.4914 -38.4914 -38.4666 -38.4666 -38.3896 -38.3896 -38.3863 -38.3863 -19.6050 -19.6050 -19.4421 -19.4421 -15.8391 -15.8391 -15.8199 -15.8199 -6.1948 -6.1948 -6.0302 -6.0302 -4.3602 -4.3602 -4.1884 -4.1884 -4.0504 -4.0504 -3.9541 -3.9541 -0.9294 -0.9294 -0.3190 -0.3190 2.3510 2.3510 2.3641 2.3641 2.4099 2.4099 2.4973 2.4973 2.8128 2.8128 2.9676 2.9676 5.1610 5.1610 5.8554 5.8554 6.2029 6.2029 6.3175 6.3175 6.4484 6.4484 6.9326 6.9326 7.3213 7.3213 8.1669 8.1669 8.2151 8.2151 8.2567 8.2567 8.5742 8.5742 8.6267 8.6267 9.1971 9.1971 9.3262 9.3262 9.4929 9.4929 9.9749 9.9749 11.4445 11.4445 11.4953 11.4953 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 0.0000 0.0000 0.0000 0.0000 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 ( 15906 PWs) bands (ev): -69.8713 -69.8713 -69.8673 -69.8673 -39.6471 -39.6471 -39.6370 -39.6370 -38.4879 -38.4879 -38.4707 -38.4707 -38.3890 -38.3890 -38.3867 -38.3867 -19.5596 -19.5596 -19.4454 -19.4454 -15.8716 -15.8716 -15.8561 -15.8561 -6.2036 -6.2036 -6.0424 -6.0424 -4.3715 -4.3715 -4.1959 -4.1959 -4.0935 -4.0935 -3.9723 -3.9723 -0.7240 -0.7240 -0.2488 -0.2488 2.3840 2.3840 2.4460 2.4460 2.5105 2.5105 2.5925 2.5925 2.6950 2.6950 2.9736 2.9736 5.1575 5.1575 5.5388 5.5388 6.0293 6.0293 6.2582 6.2582 6.4731 6.4731 6.8008 6.8008 7.4731 7.4731 7.9017 7.9017 8.1453 8.1453 8.2131 8.2131 8.4362 8.4362 8.4741 8.4741 9.1338 9.1338 9.1642 9.1642 9.4974 9.4974 9.7352 9.7352 11.1392 11.1392 11.4625 11.4625 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 0.5140 0.5140 0.0610 0.0610 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 0.1520 ( 15910 PWs) bands (ev): -69.8721 -69.8721 -69.8668 -69.8668 -39.6471 -39.6471 -39.6371 -39.6371 -38.4878 -38.4878 -38.4707 -38.4707 -38.3890 -38.3890 -38.3868 -38.3868 -19.5596 -19.5596 -19.4454 -19.4454 -15.8716 -15.8716 -15.8561 -15.8561 -6.2035 -6.2035 -6.0426 -6.0426 -4.3735 -4.3735 -4.1920 -4.1920 -4.0943 -4.0943 -3.9731 -3.9731 -0.7115 -0.7115 -0.2624 -0.2624 2.3871 2.3871 2.4460 2.4460 2.5103 2.5103 2.5895 2.5895 2.6970 2.6970 2.9744 2.9744 5.1204 5.1204 5.4926 5.4926 6.0867 6.0867 6.2587 6.2587 6.4652 6.4652 6.8196 6.8196 7.4716 7.4716 7.9412 7.9412 8.1413 8.1413 8.2177 8.2177 8.4327 8.4327 8.4711 8.4711 9.1437 9.1437 9.1854 9.1854 9.5094 9.5094 9.7984 9.7984 11.1221 11.1221 11.6730 11.6730 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 0.5777 0.5777 0.0753 0.0753 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 ( 15928 PWs) bands (ev): -69.8714 -69.8714 -69.8685 -69.8685 -39.6439 -39.6439 -39.6404 -39.6404 -38.4825 -38.4825 -38.4764 -38.4764 -38.3883 -38.3883 -38.3875 -38.3875 -19.5060 -19.5060 -19.4648 -19.4648 -15.8949 -15.8949 -15.8885 -15.8885 -6.1825 -6.1825 -6.0800 -6.0800 -4.3189 -4.3189 -4.2135 -4.2135 -4.1461 -4.1461 -4.0293 -4.0293 -0.4503 -0.4503 -0.2634 -0.2634 2.4234 2.4234 2.5306 2.5306 2.5522 2.5522 2.5778 2.5778 2.7499 2.7499 2.9098 2.9098 4.9781 4.9781 5.0694 5.0694 6.2446 6.2446 6.3827 6.3827 6.5374 6.5374 6.6704 6.6704 7.6956 7.6956 7.8184 7.8184 8.0382 8.0382 8.0724 8.0724 8.2816 8.2816 8.3419 8.3419 8.9641 8.9641 8.9781 8.9781 9.6351 9.6351 9.6955 9.6955 11.1193 11.1193 11.3615 11.3615 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 0.9991 0.9991 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 0.1520 ( 15920 PWs) bands (ev): -69.8706 -69.8706 -69.8688 -69.8688 -39.6439 -39.6439 -39.6404 -39.6404 -38.4825 -38.4825 -38.4764 -38.4764 -38.3883 -38.3883 -38.3875 -38.3875 -19.5060 -19.5060 -19.4648 -19.4648 -15.8949 -15.8949 -15.8885 -15.8885 -6.1825 -6.1825 -6.0800 -6.0800 -4.3205 -4.3205 -4.2134 -4.2134 -4.1441 -4.1441 -4.0296 -4.0296 -0.4402 -0.4402 -0.2697 -0.2697 2.4200 2.4200 2.5299 2.5299 2.5478 2.5478 2.5719 2.5719 2.7514 2.7514 2.9081 2.9081 4.9790 4.9790 5.0568 5.0568 6.2468 6.2468 6.3903 6.3903 6.5302 6.5302 6.6777 6.6777 7.6962 7.6962 7.8338 7.8338 8.0473 8.0473 8.0788 8.0788 8.2838 8.2838 8.3412 8.3412 8.9868 8.9868 8.9958 8.9958 9.6350 9.6350 9.7030 9.7030 11.2694 11.2694 11.5905 11.5905 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 0.9991 0.9991 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 ( 15915 PWs) bands (ev): -69.8720 -69.8720 -69.8671 -69.8671 -39.6457 -39.6457 -39.6387 -39.6387 -38.4855 -38.4855 -38.4737 -38.4737 -38.3884 -38.3884 -38.3869 -38.3869 -19.5210 -19.5210 -19.4409 -19.4409 -15.9047 -15.9047 -15.8923 -15.8923 -6.2147 -6.2147 -6.0501 -6.0501 -4.3896 -4.3896 -4.2001 -4.2001 -4.1145 -4.1145 -3.9839 -3.9839 -0.5569 -0.5569 -0.1936 -0.1936 2.3443 2.3443 2.5404 2.5404 2.5624 2.5624 2.6342 2.6342 2.7103 2.7103 3.0157 3.0157 5.0307 5.0307 5.3418 5.3418 6.0390 6.0390 6.2521 6.2521 6.3717 6.3717 6.7352 6.7352 7.5238 7.5238 7.7129 7.7129 7.9638 7.9638 7.9792 7.9792 8.3828 8.3828 8.4923 8.4923 8.9150 8.9150 9.0587 9.0587 9.3716 9.3716 9.6107 9.6107 11.1949 11.1949 11.2268 11.2268 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 0.9816 0.9816 0.0168 0.0168 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 0.1520 ( 15898 PWs) bands (ev): -69.8715 -69.8715 -69.8667 -69.8667 -39.6457 -39.6457 -39.6387 -39.6387 -38.4855 -38.4855 -38.4737 -38.4737 -38.3884 -38.3884 -38.3868 -38.3868 -19.5210 -19.5210 -19.4409 -19.4409 -15.9047 -15.9047 -15.8923 -15.8923 -6.2148 -6.2148 -6.0502 -6.0502 -4.3911 -4.3911 -4.1981 -4.1981 -4.1144 -4.1144 -3.9844 -3.9844 -0.5357 -0.5357 -0.2164 -0.2164 2.3437 2.3437 2.5404 2.5404 2.5632 2.5632 2.6347 2.6347 2.7087 2.7087 3.0143 3.0143 5.0329 5.0329 5.3411 5.3411 6.0143 6.0143 6.2484 6.2484 6.3648 6.3648 6.7436 6.7436 7.5178 7.5178 7.7533 7.7533 7.9727 7.9727 7.9911 7.9911 8.3806 8.3806 8.4965 8.4965 8.9085 8.9085 9.0290 9.0290 9.3742 9.3742 9.6239 9.6239 11.2794 11.2794 11.7556 11.7557 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 0.9843 0.9843 0.0124 0.0124 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 ( 15937 PWs) bands (ev): -69.8719 -69.8719 -69.8685 -69.8685 -39.6435 -39.6435 -39.6411 -39.6411 -38.4820 -38.4820 -38.4778 -38.4778 -38.3877 -38.3877 -38.3872 -38.3872 -19.4778 -19.4778 -19.4490 -19.4490 -15.9293 -15.9293 -15.9240 -15.9240 -6.1995 -6.1995 -6.0799 -6.0799 -4.3529 -4.3529 -4.2368 -4.2368 -4.1187 -4.1187 -4.0317 -4.0317 -0.3461 -0.3461 -0.2042 -0.2042 2.3603 2.3603 2.4669 2.4669 2.6392 2.6392 2.6841 2.6841 2.8552 2.8552 2.9839 2.9839 4.8719 4.8719 4.9743 4.9743 6.1347 6.1347 6.3412 6.3412 6.4501 6.4501 6.6460 6.6460 7.6141 7.6141 7.6470 7.6470 7.8127 7.8127 7.8223 7.8223 8.3315 8.3315 8.4601 8.4601 8.7303 8.7303 8.7365 8.7365 9.4500 9.4500 9.5354 9.5354 11.1787 11.1787 11.2585 11.2585 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 0.9996 0.9996 0.1542 0.1542 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 0.1520 ( 15914 PWs) bands (ev): -69.8705 -69.8705 -69.8685 -69.8685 -39.6435 -39.6435 -39.6410 -39.6410 -38.4820 -38.4820 -38.4778 -38.4778 -38.3877 -38.3877 -38.3871 -38.3871 -19.4778 -19.4778 -19.4490 -19.4490 -15.9293 -15.9293 -15.9240 -15.9240 -6.1996 -6.1996 -6.0799 -6.0799 -4.3543 -4.3543 -4.2363 -4.2363 -4.1174 -4.1174 -4.0320 -4.0320 -0.3311 -0.3311 -0.2140 -0.2140 2.3482 2.3482 2.4543 2.4543 2.6396 2.6396 2.6851 2.6851 2.8548 2.8548 2.9831 2.9831 4.9055 4.9055 4.9846 4.9846 6.1310 6.1310 6.3311 6.3311 6.4234 6.4234 6.6327 6.6327 7.6124 7.6124 7.6637 7.6637 7.8243 7.8243 7.8433 7.8433 8.3317 8.3317 8.4579 8.4579 8.7119 8.7119 8.7333 8.7333 9.4419 9.4419 9.5187 9.5187 11.4515 11.4515 11.6657 11.6657 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 0.9996 0.9996 0.1769 0.1769 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 ( 15929 PWs) bands (ev): -69.8702 -69.8702 -69.8697 -69.8697 -39.6428 -39.6428 -39.6420 -39.6420 -38.4810 -38.4810 -38.4795 -38.4795 -38.3872 -38.3872 -38.3870 -38.3870 -19.4507 -19.4507 -19.4403 -19.4403 -15.9562 -15.9562 -15.9538 -15.9538 -6.1806 -6.1806 -6.1121 -6.1121 -4.3339 -4.3339 -4.2559 -4.2559 -4.1060 -4.1060 -4.0762 -4.0762 -0.2329 -0.2329 -0.1782 -0.1782 2.3627 2.3627 2.4084 2.4084 2.7610 2.7610 2.7992 2.7992 2.9112 2.9112 2.9790 2.9790 4.7365 4.7365 4.7815 4.7815 6.1287 6.1287 6.2449 6.2449 6.5372 6.5372 6.6173 6.6173 7.5963 7.5963 7.5993 7.5993 7.6471 7.6471 7.6606 7.6606 8.3116 8.3116 8.4289 8.4289 8.5402 8.5402 8.5897 8.5897 9.3771 9.3771 9.4094 9.4094 11.1831 11.1831 11.2918 11.2918 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 0.9999 0.9999 0.6431 0.6431 0.0005 0.0005 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 0.1520 ( 15915 PWs) bands (ev): -69.8700 -69.8700 -69.8692 -69.8692 -39.6428 -39.6428 -39.6420 -39.6420 -38.4810 -38.4810 -38.4795 -38.4795 -38.3872 -38.3872 -38.3870 -38.3870 -19.4507 -19.4507 -19.4403 -19.4403 -15.9562 -15.9562 -15.9538 -15.9538 -6.1806 -6.1806 -6.1122 -6.1122 -4.3349 -4.3349 -4.2560 -4.2560 -4.1051 -4.1051 -4.0759 -4.0759 -0.2232 -0.2232 -0.1818 -0.1818 2.3511 2.3511 2.4002 2.4002 2.7611 2.7611 2.7998 2.7998 2.9101 2.9101 2.9773 2.9773 4.7579 4.7579 4.7833 4.7833 6.1347 6.1347 6.2336 6.2336 6.5203 6.5203 6.6035 6.6035 7.5940 7.5940 7.6064 7.6064 7.6533 7.6533 7.6751 7.6751 8.3071 8.3071 8.4132 8.4132 8.5395 8.5395 8.5913 8.5913 9.3792 9.3792 9.4041 9.4041 11.5253 11.5253 11.7079 11.7079 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 0.9999 0.9999 0.8513 0.8513 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4369 ev ! total energy = -673.02077837 Ry Harris-Foulkes estimate = -673.02077837 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -412.73685732 Ry hartree contribution = 235.26599667 Ry xc contribution = -129.67871198 Ry ewald contribution = -365.87038847 Ry smearing contrib. (-TS) = -0.00081727 Ry convergence has been achieved in 14 iterations Writing output data file BaMnSbF.save init_run : 2.88s CPU 3.00s WALL ( 1 calls) electrons : 127.77s CPU 130.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.43s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 109.89s CPU 110.67s WALL ( 14 calls) sum_band : 15.91s CPU 16.72s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.07s WALL ( 15 calls) newd : 1.93s CPU 2.82s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.59s WALL ( 580 calls) cegterg : 100.03s CPU 100.70s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.57s WALL ( 280 calls) addusdens : 1.00s CPU 1.74s WALL ( 14 calls) Called by *egterg: h_psi : 66.14s CPU 66.54s WALL ( 1283 calls) s_psi : 4.98s CPU 4.94s WALL ( 1283 calls) g_psi : 0.21s CPU 0.21s WALL ( 983 calls) cdiaghg : 15.49s CPU 15.54s WALL ( 1263 calls) cegterg:over : 5.32s CPU 5.38s WALL ( 983 calls) cegterg:upda : 4.96s CPU 5.05s WALL ( 983 calls) cegterg:last : 1.77s CPU 1.76s WALL ( 280 calls) cdiaghg:chol : 0.93s CPU 0.91s WALL ( 1263 calls) cdiaghg:inve : 0.66s CPU 0.63s WALL ( 1263 calls) cdiaghg:para : 1.16s CPU 1.17s WALL ( 2526 calls) Called by h_psi: h_psi:vloc : 54.16s CPU 54.60s WALL ( 1283 calls) h_psi:vnl : 11.65s CPU 11.62s WALL ( 1283 calls) add_vuspsi : 6.26s CPU 6.25s WALL ( 1283 calls) General routines calbec : 7.34s CPU 7.35s WALL ( 1563 calls) fft : 0.19s CPU 0.20s WALL ( 281 calls) fftw : 61.16s CPU 61.70s WALL ( 303608 calls) Parallel routines fft_scatter : 20.94s CPU 21.06s WALL ( 303889 calls) PWSCF : 2m16.84s CPU 2m21.25s WALL This run was terminated on: 13:53: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=