Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 9:37 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 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 59 59 16 2969 2969 440 Max 60 60 17 2973 2973 447 Sum 2129 2129 593 106939 106939 15945 bravais-lattice index = 14 lattice parameter (alat) = 8.0559 a.u. unit-cell volume = 757.7839 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.055902 celldm(2)= 1.000000 celldm(3)= 1.449449 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 1.449449 ) 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 0.689917 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 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) Li 3.00 6.94100 Li( 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 = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1724794), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3449587), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1724794), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3449587), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1724794), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3449587), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1724794), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3449587), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1724794), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3449587), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1724794), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3449587), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1724794), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3449587), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1724794), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3449587), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1724794), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3449587), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1724794), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3449587), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 106939 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 752, 56) NL pseudopotentials 0.71 Mb ( 376, 124) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2973) G-vector shells 0.01 Mb ( 1449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 752, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.21 Mb ( 124, 2, 56) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 45.98929, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 11.6 secs total energy = -480.11854014 Ry Harris-Foulkes estimate = -480.67747723 Ry estimated scf accuracy < 0.71531664 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.5 secs total energy = -478.40682376 Ry Harris-Foulkes estimate = -482.56487624 Ry estimated scf accuracy < 25.07152026 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 3.1 total cpu time spent up to now is 28.8 secs total energy = -480.51293551 Ry Harris-Foulkes estimate = -480.58998682 Ry estimated scf accuracy < 0.41586987 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.8 secs total energy = -480.53970544 Ry Harris-Foulkes estimate = -480.54763023 Ry estimated scf accuracy < 0.03619681 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-05, avg # of iterations = 2.7 total cpu time spent up to now is 41.3 secs total energy = -480.54343603 Ry Harris-Foulkes estimate = -480.54375907 Ry estimated scf accuracy < 0.00113509 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 3.0 total cpu time spent up to now is 48.5 secs total energy = -480.54366865 Ry Harris-Foulkes estimate = -480.54371274 Ry estimated scf accuracy < 0.00015264 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.4 total cpu time spent up to now is 55.2 secs total energy = -480.54369099 Ry Harris-Foulkes estimate = -480.54369835 Ry estimated scf accuracy < 0.00002168 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 61.9 secs total energy = -480.54369427 Ry Harris-Foulkes estimate = -480.54369450 Ry estimated scf accuracy < 0.00000065 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.6 total cpu time spent up to now is 68.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13309 PWs) bands (ev): -71.5303 -71.5303 -71.5217 -71.5217 -41.2745 -41.2745 -41.2426 -41.2426 -40.1291 -40.1291 -40.0752 -40.0752 -40.0148 -40.0148 -40.0075 -40.0075 -39.8786 -39.8786 -39.8637 -39.8637 -4.7141 -4.7141 -3.8040 -3.8040 2.2861 2.2861 3.8048 3.8048 4.0896 4.0896 4.1583 4.1583 4.1881 4.1881 4.3061 4.3061 5.0954 5.0954 6.2588 6.2588 6.3854 6.3854 6.8356 6.8356 6.8495 6.8495 6.9110 6.9110 7.4047 7.4047 7.4810 7.4810 8.3758 8.3758 8.6762 8.6762 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 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 0.0000 0.1725 ( 13334 PWs) bands (ev): -71.5304 -71.5304 -71.5217 -71.5217 -41.2745 -41.2745 -41.2426 -41.2426 -40.1291 -40.1291 -40.0752 -40.0752 -40.0149 -40.0149 -40.0078 -40.0078 -39.8784 -39.8784 -39.8636 -39.8636 -4.6242 -4.6242 -3.9293 -3.9293 2.4938 2.4938 3.5714 3.5714 3.8539 3.8539 3.9349 3.9349 4.4867 4.4867 4.6006 4.6006 5.0965 5.0965 6.2355 6.2355 6.3458 6.3458 6.8718 6.8718 6.9057 6.9057 6.9600 6.9600 7.2074 7.2074 7.4097 7.4097 8.1839 8.1839 8.2378 8.2378 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 0.0000 0.0000 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 0.0000-0.3450 ( 13334 PWs) bands (ev): -71.5304 -71.5304 -71.5217 -71.5217 -41.2745 -41.2745 -41.2426 -41.2426 -40.1291 -40.1291 -40.0752 -40.0752 -40.0150 -40.0150 -40.0080 -40.0080 -39.8782 -39.8782 -39.8634 -39.8634 -4.4850 -4.4850 -4.1032 -4.1032 2.9587 2.9587 3.0730 3.0730 3.7501 3.7501 3.8318 3.8318 4.6576 4.6576 4.7803 4.7803 5.0981 5.0981 6.2125 6.2125 6.2644 6.2644 6.8793 6.8793 7.0470 7.0470 7.1014 7.1014 7.2436 7.2436 7.4115 7.4115 7.7251 7.7251 7.7459 7.7459 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 0.0000 0.0000 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 0.1667-0.0000 ( 13370 PWs) bands (ev): -71.5298 -71.5298 -71.5224 -71.5224 -41.2724 -41.2724 -41.2448 -41.2448 -40.1257 -40.1257 -40.0789 -40.0789 -40.0144 -40.0144 -40.0081 -40.0081 -39.8775 -39.8775 -39.8647 -39.8647 -4.6053 -4.6053 -3.7979 -3.7979 2.4531 2.4531 3.6884 3.6884 3.7703 3.7703 3.9396 3.9396 4.1490 4.1490 4.2743 4.2743 5.2103 5.2103 6.2340 6.2340 6.3597 6.3597 6.4567 6.4567 6.7449 6.7449 6.7867 6.7867 7.3500 7.3500 7.6842 7.6842 7.8526 7.8526 8.6124 8.6124 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 0.9854 0.9854 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 0.1667 0.1725 ( 13374 PWs) bands (ev): -71.5299 -71.5299 -71.5223 -71.5223 -41.2724 -41.2724 -41.2448 -41.2448 -40.1256 -40.1256 -40.0790 -40.0790 -40.0145 -40.0145 -40.0083 -40.0083 -39.8774 -39.8774 -39.8645 -39.8645 -4.5221 -4.5221 -3.9060 -3.9060 2.5472 2.5472 3.3686 3.3686 3.7612 3.7612 3.9543 3.9543 4.1968 4.1968 4.5182 4.5182 5.2061 5.2061 6.2152 6.2152 6.2995 6.2995 6.5802 6.5802 6.7530 6.7530 6.8182 6.8182 7.3558 7.3558 7.4178 7.4178 8.1283 8.1283 8.2587 8.2587 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 0.0076 0.0076 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 0.1667-0.3450 ( 13386 PWs) bands (ev): -71.5299 -71.5299 -71.5224 -71.5224 -41.2724 -41.2724 -41.2448 -41.2448 -40.1256 -40.1256 -40.0790 -40.0790 -40.0146 -40.0146 -40.0085 -40.0085 -39.8772 -39.8772 -39.8644 -39.8644 -4.3930 -4.3930 -4.0597 -4.0597 2.8280 2.8280 2.9181 2.9181 3.8014 3.8014 3.8761 3.8761 4.3350 4.3350 4.6627 4.6627 5.1991 5.1991 6.1932 6.1932 6.2571 6.2571 6.6993 6.6993 6.7618 6.7618 6.8651 6.8651 7.4582 7.4582 7.5895 7.5895 7.7633 7.7633 7.7986 7.7986 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 0.0000 0.0000 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 0.3333-0.0000 ( 13340 PWs) bands (ev): -71.5281 -71.5281 -71.5240 -71.5240 -41.2666 -41.2666 -41.2506 -41.2506 -40.1160 -40.1160 -40.0890 -40.0890 -40.0132 -40.0132 -40.0095 -40.0095 -39.8748 -39.8748 -39.8674 -39.8674 -4.3274 -4.3274 -3.8362 -3.8362 2.8689 2.8689 2.9907 2.9907 3.1675 3.1675 3.9392 3.9392 4.2055 4.2055 4.2951 4.2951 5.5305 5.5305 5.9987 5.9987 6.2663 6.2663 6.3849 6.3849 6.4466 6.4466 6.4654 6.4654 7.2662 7.2662 7.4144 7.4144 7.4529 7.4529 8.2774 8.2774 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 0.9999 0.9999 0.9930 0.9930 0.9727 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1725 ( 13360 PWs) bands (ev): -71.5282 -71.5282 -71.5240 -71.5240 -41.2666 -41.2666 -41.2507 -41.2507 -40.1160 -40.1160 -40.0890 -40.0890 -40.0133 -40.0133 -40.0097 -40.0097 -39.8746 -39.8746 -39.8672 -39.8672 -4.2688 -4.2688 -3.8941 -3.8941 2.4427 2.4427 2.8077 2.8077 3.6293 3.6293 4.0732 4.0732 4.1332 4.1332 4.4178 4.4178 5.5160 5.5160 6.0301 6.0301 6.2243 6.2243 6.3928 6.3928 6.4441 6.4441 6.4681 6.4681 7.3360 7.3360 7.5670 7.5670 7.8561 7.8561 8.1915 8.1915 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 0.9999 0.9999 0.9941 0.9941 0.9668 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3450 ( 13362 PWs) bands (ev): -71.5282 -71.5282 -71.5239 -71.5239 -41.2666 -41.2666 -41.2507 -41.2507 -40.1160 -40.1160 -40.0890 -40.0890 -40.0135 -40.0135 -40.0099 -40.0099 -39.8744 -39.8744 -39.8670 -39.8670 -4.1791 -4.1791 -3.9832 -3.9832 2.3237 2.3237 2.5278 2.5278 4.0125 4.0125 4.0612 4.0612 4.1257 4.1257 4.4872 4.4872 5.5003 5.5003 6.0829 6.0829 6.1576 6.1576 6.4000 6.4000 6.4435 6.4435 6.4716 6.4716 7.7911 7.7911 7.8530 7.8530 7.8589 7.8589 7.9328 7.9328 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 0.9998 0.9998 0.9944 0.9944 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 13366 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2587 -41.2587 -41.2587 -41.2587 -40.1027 -40.1027 -40.1027 -40.1027 -40.0114 -40.0114 -40.0114 -40.0114 -39.8710 -39.8710 -39.8710 -39.8710 -4.0193 -4.0193 -4.0193 -4.0193 2.7293 2.7293 2.7293 2.7293 3.5717 3.5717 3.5717 3.5717 4.2683 4.2683 4.2683 4.2683 5.9660 5.9660 5.9660 5.9660 6.0870 6.0870 6.0870 6.0870 6.2925 6.2925 6.2925 6.2925 7.2092 7.2092 7.2092 7.2092 7.8065 7.8065 7.8065 7.8065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1725 ( 13356 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2587 -41.2587 -41.2587 -41.2587 -40.1026 -40.1026 -40.1026 -40.1026 -40.0116 -40.0116 -40.0116 -40.0116 -39.8709 -39.8709 -39.8709 -39.8709 -4.0111 -4.0111 -4.0111 -4.0111 2.3813 2.3813 2.3813 2.3813 3.9524 3.9524 3.9524 3.9524 4.2665 4.2665 4.2665 4.2665 5.9577 5.9577 5.9577 5.9577 6.1051 6.1051 6.1051 6.1051 6.2537 6.2537 6.2537 6.2537 7.5011 7.5011 7.5011 7.5011 7.8988 7.8988 7.8988 7.8988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3450 ( 13388 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2587 -41.2587 -41.2587 -41.2587 -40.1027 -40.1027 -40.1027 -40.1027 -40.0118 -40.0118 -40.0118 -40.0118 -39.8707 -39.8707 -39.8707 -39.8707 -4.0028 -4.0028 -4.0028 -4.0028 2.1575 2.1575 2.1575 2.1575 4.1858 4.1858 4.1858 4.1858 4.2797 4.2797 4.2797 4.2797 5.9482 5.9482 5.9482 5.9482 6.1326 6.1326 6.1326 6.1326 6.2105 6.2105 6.2105 6.2105 7.9343 7.9343 7.9343 7.9343 7.9998 7.9998 7.9998 7.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 13373 PWs) bands (ev): -71.5294 -71.5294 -71.5229 -71.5229 -41.2706 -41.2706 -41.2467 -41.2467 -40.1228 -40.1228 -40.0824 -40.0824 -40.0138 -40.0138 -40.0083 -40.0083 -39.8767 -39.8767 -39.8655 -39.8655 -4.5015 -4.5015 -3.7853 -3.7853 2.6100 2.6100 3.5321 3.5321 3.5996 3.5996 3.8995 3.8995 4.0725 4.0725 4.1607 4.1607 5.2834 5.2834 6.0368 6.0368 6.2652 6.2652 6.3102 6.3102 6.6553 6.6553 6.7046 6.7046 7.3857 7.3857 7.7616 7.7616 7.8436 7.8436 7.9555 7.9555 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 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 = 0.1667 0.1667 0.1725 ( 13374 PWs) bands (ev): -71.5294 -71.5294 -71.5229 -71.5229 -41.2706 -41.2706 -41.2467 -41.2467 -40.1228 -40.1228 -40.0824 -40.0824 -40.0140 -40.0140 -40.0085 -40.0085 -39.8765 -39.8765 -39.8654 -39.8654 -4.4248 -4.4248 -3.8790 -3.8790 2.6183 2.6183 3.2418 3.2418 3.6694 3.6694 3.9072 3.9072 4.0787 4.0787 4.3984 4.3984 5.2721 5.2721 6.0939 6.0939 6.2669 6.2669 6.3785 6.3785 6.6553 6.6553 6.7059 6.7059 7.3706 7.3706 7.4336 7.4336 7.7454 7.7454 8.3139 8.3139 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 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 = 0.1667 0.1667-0.3450 ( 13386 PWs) bands (ev): -71.5294 -71.5294 -71.5229 -71.5229 -41.2706 -41.2706 -41.2467 -41.2467 -40.1228 -40.1228 -40.0824 -40.0824 -40.0141 -40.0141 -40.0087 -40.0087 -39.8763 -39.8763 -39.8652 -39.8652 -4.3056 -4.3056 -4.0152 -4.0152 2.7002 2.7002 2.9662 2.9662 3.7862 3.7862 3.9025 3.9025 3.9701 3.9701 4.6207 4.6207 5.2555 5.2555 6.1520 6.1520 6.2619 6.2619 6.4693 6.4693 6.6555 6.6555 6.7076 6.7076 7.3722 7.3722 7.4960 7.4960 7.5881 7.5881 8.1821 8.1821 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 0.9639 0.9639 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 = 0.1667 0.3333-0.0000 ( 13363 PWs) bands (ev): -71.5280 -71.5280 -71.5242 -71.5242 -41.2657 -41.2657 -41.2519 -41.2519 -40.1148 -40.1148 -40.0916 -40.0916 -40.0124 -40.0124 -40.0091 -40.0091 -39.8743 -39.8743 -39.8678 -39.8678 -4.2394 -4.2394 -3.8035 -3.8035 2.8826 2.8826 2.9541 2.9541 3.1859 3.1859 4.0167 4.0167 4.0634 4.0634 4.1830 4.1830 5.5258 5.5258 5.7533 5.7533 6.1355 6.1355 6.1556 6.1556 6.4598 6.4598 6.5544 6.5544 7.1949 7.1949 7.3750 7.3750 7.5637 7.5637 7.8231 7.8231 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 0.9817 0.9817 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1725 ( 13376 PWs) bands (ev): -71.5280 -71.5280 -71.5243 -71.5243 -41.2657 -41.2657 -41.2519 -41.2519 -40.1148 -40.1148 -40.0916 -40.0916 -40.0125 -40.0125 -40.0093 -40.0093 -39.8741 -39.8741 -39.8677 -39.8677 -4.1860 -4.1860 -3.8546 -3.8546 2.5210 2.5210 2.8362 2.8362 3.4676 3.4676 3.9914 3.9914 4.1445 4.1445 4.3072 4.3072 5.4868 5.4868 5.8573 5.8573 6.1269 6.1269 6.1953 6.1953 6.4598 6.4598 6.5460 6.5460 7.2106 7.2106 7.2868 7.2868 7.7626 7.7626 7.9974 7.9974 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 0.9817 0.9817 0.0872 0.0872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3450 ( 13374 PWs) bands (ev): -71.5280 -71.5280 -71.5243 -71.5243 -41.2657 -41.2657 -41.2519 -41.2519 -40.1148 -40.1148 -40.0916 -40.0916 -40.0127 -40.0127 -40.0095 -40.0095 -39.8739 -39.8739 -39.8675 -39.8675 -4.1042 -4.1042 -3.9343 -3.9343 2.3560 2.3560 2.6765 2.6765 3.7140 3.7140 3.8894 3.8894 4.0954 4.0954 4.5035 4.5035 5.4561 5.4561 5.9997 5.9997 6.0794 6.0794 6.2246 6.2246 6.4608 6.4608 6.5337 6.5337 7.2182 7.2182 7.4055 7.4055 7.7710 7.7710 8.2466 8.2466 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 0.9803 0.9803 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 13384 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2589 -41.2589 -41.2588 -41.2588 -40.1035 -40.1035 -40.1034 -40.1034 -40.0106 -40.0106 -40.0106 -40.0106 -39.8710 -39.8710 -39.8710 -39.8710 -3.9582 -3.9582 -3.9568 -3.9568 2.6720 2.6720 2.6777 2.6777 3.6722 3.6722 3.6904 3.6904 4.1592 4.1592 4.1810 4.1810 5.7259 5.7259 5.7527 5.7527 6.0365 6.0365 6.0479 6.0479 6.3635 6.3635 6.3735 6.3735 7.0577 7.0577 7.0755 7.0755 7.6599 7.6599 7.6895 7.6895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1725 ( 13368 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2589 -41.2589 -41.2588 -41.2588 -40.1035 -40.1035 -40.1034 -40.1034 -40.0108 -40.0108 -40.0107 -40.0107 -39.8708 -39.8708 -39.8708 -39.8708 -3.9511 -3.9511 -3.9497 -3.9497 2.4344 2.4344 2.4481 2.4481 3.8129 3.8129 3.8488 3.8488 4.2310 4.2310 4.2557 4.2557 5.7337 5.7337 5.7457 5.7457 6.0660 6.0660 6.0668 6.0668 6.3615 6.3615 6.3719 6.3719 7.1357 7.1357 7.1482 7.1482 7.8481 7.8481 7.8672 7.8672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3450 ( 13384 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2589 -41.2589 -41.2588 -41.2588 -40.1035 -40.1035 -40.1034 -40.1034 -40.0109 -40.0109 -40.0109 -40.0109 -39.8707 -39.8707 -39.8707 -39.8707 -3.9439 -3.9439 -3.9425 -3.9425 2.2569 2.2569 2.2735 2.2735 3.8800 3.8800 3.9574 3.9574 4.2784 4.2784 4.3408 4.3408 5.7435 5.7435 5.7451 5.7451 6.0815 6.0815 6.0927 6.0927 6.3589 6.3589 6.3699 6.3699 7.2305 7.2305 7.2368 7.2368 8.0387 8.0387 8.0451 8.0451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 13396 PWs) bands (ev): -71.5272 -71.5272 -71.5251 -71.5251 -41.2631 -41.2631 -41.2551 -41.2551 -40.1110 -40.1110 -40.0978 -40.0978 -40.0106 -40.0106 -40.0085 -40.0085 -39.8728 -39.8728 -39.8691 -39.8691 -4.0265 -4.0265 -3.7611 -3.7611 2.6274 2.6274 2.6698 2.6698 3.5124 3.5124 3.9188 3.9188 4.1109 4.1109 4.2145 4.2145 5.5289 5.5289 5.5981 5.5981 5.8113 5.8113 5.8697 5.8697 6.4427 6.4427 6.6208 6.6208 7.0532 7.0532 7.0980 7.0980 7.4806 7.4806 7.5987 7.5987 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 0.9947 0.9947 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1725 ( 13403 PWs) bands (ev): -71.5272 -71.5272 -71.5251 -71.5251 -41.2631 -41.2631 -41.2551 -41.2551 -40.1110 -40.1110 -40.0978 -40.0978 -40.0107 -40.0107 -40.0087 -40.0087 -39.8727 -39.8727 -39.8690 -39.8690 -3.9910 -3.9910 -3.7903 -3.7903 2.4910 2.4910 2.7637 2.7637 3.2786 3.2786 3.9536 3.9536 4.1420 4.1420 4.2548 4.2548 5.4673 5.4673 5.7232 5.7232 5.8340 5.8340 5.9384 5.9384 6.4363 6.4363 6.6183 6.6183 6.9616 6.9616 6.9984 6.9984 7.5747 7.5747 7.7767 7.7767 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 0.9967 0.9967 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3450 ( 13396 PWs) bands (ev): -71.5272 -71.5272 -71.5251 -71.5251 -41.2631 -41.2631 -41.2552 -41.2552 -40.1110 -40.1110 -40.0978 -40.0978 -40.0109 -40.0109 -40.0088 -40.0088 -39.8725 -39.8725 -39.8688 -39.8688 -3.9367 -3.9367 -3.8383 -3.8383 2.3630 2.3630 2.8905 2.8905 3.1709 3.1709 3.7552 3.7552 4.1068 4.1068 4.4168 4.4168 5.4395 5.4395 5.8533 5.8533 5.8631 5.8631 5.9608 5.9608 6.4294 6.4294 6.6161 6.6161 6.8762 6.8762 6.9837 6.9837 7.6244 7.6244 7.9374 7.9374 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 0.9980 0.9980 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 13418 PWs) bands (ev): -71.5262 -71.5262 -71.5262 -71.5262 -41.2593 -41.2593 -41.2593 -41.2593 -40.1051 -40.1051 -40.1050 -40.1050 -40.0090 -40.0090 -40.0090 -40.0090 -39.8710 -39.8710 -39.8710 -39.8710 -3.8268 -3.8268 -3.8254 -3.8254 2.4479 2.4479 2.4544 2.4544 3.8874 3.8874 3.9412 3.9412 4.1000 4.1000 4.1590 4.1590 5.6018 5.6018 5.6250 5.6250 5.6947 5.6947 5.6993 5.6993 6.5007 6.5007 6.5310 6.5310 6.8340 6.8340 6.8509 6.8509 7.5295 7.5295 7.5549 7.5549 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 0.7267 0.7267 0.2227 0.2227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1725 ( 13392 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2593 -41.2593 -41.2593 -41.2593 -40.1051 -40.1051 -40.1050 -40.1050 -40.0091 -40.0091 -40.0091 -40.0091 -39.8708 -39.8708 -39.8708 -39.8708 -3.8224 -3.8224 -3.8209 -3.8209 2.4456 2.4456 2.4632 2.4632 3.6828 3.6828 3.7213 3.7213 4.1957 4.1957 4.2208 4.2208 5.5869 5.5869 5.5889 5.5889 5.7781 5.7781 5.8002 5.8002 6.4821 6.4821 6.5104 6.5104 6.7946 6.7946 6.8144 6.8144 7.6306 7.6306 7.6506 7.6506 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 0.9124 0.9124 0.5653 0.5653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3450 ( 13392 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2593 -41.2593 -41.2593 -41.2593 -40.1051 -40.1051 -40.1050 -40.1050 -40.0093 -40.0093 -40.0093 -40.0093 -39.8706 -39.8706 -39.8706 -39.8706 -3.8179 -3.8179 -3.8163 -3.8163 2.4378 2.4378 2.4677 2.4677 3.5512 3.5512 3.6338 3.6338 4.1594 4.1594 4.2179 4.2179 5.5826 5.5826 5.5894 5.5894 5.8464 5.8464 5.8739 5.8739 6.4577 6.4577 6.4839 6.4839 6.7612 6.7612 6.7823 6.7823 7.6930 7.6930 7.7084 7.7084 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 0.9843 0.9843 0.9014 0.9014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 13372 PWs) bands (ev): -71.5261 -71.5261 -71.5261 -71.5261 -41.2595 -41.2595 -41.2595 -41.2595 -40.1057 -40.1057 -40.1057 -40.1057 -40.0081 -40.0081 -40.0081 -40.0081 -39.8709 -39.8709 -39.8709 -39.8709 -3.7559 -3.7559 -3.7559 -3.7559 2.2912 2.2912 2.2912 2.2912 4.0519 4.0519 4.0519 4.0519 4.1679 4.1679 4.1679 4.1679 5.5331 5.5331 5.5331 5.5331 5.6723 5.6723 5.6723 5.6723 6.5144 6.5144 6.5144 6.5144 6.6685 6.6685 6.6685 6.6685 7.5058 7.5058 7.5058 7.5058 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 0.4921 0.4921 0.4921 0.4921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1725 ( 13448 PWs) bands (ev): -71.5262 -71.5262 -71.5262 -71.5262 -41.2595 -41.2595 -41.2595 -41.2595 -40.1058 -40.1058 -40.1058 -40.1058 -40.0084 -40.0084 -40.0084 -40.0084 -39.8708 -39.8708 -39.8708 -39.8708 -3.7530 -3.7530 -3.7530 -3.7530 2.3726 2.3726 2.3726 2.3726 3.8918 3.8918 3.8918 3.8918 4.0282 4.0282 4.0282 4.0282 5.5714 5.5714 5.5714 5.5714 5.6872 5.6872 5.6872 5.6872 6.4448 6.4448 6.4448 6.4448 6.6653 6.6653 6.6653 6.6653 7.5705 7.5705 7.5705 7.5705 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 0.9938 0.9938 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3450 ( 13416 PWs) bands (ev): -71.5262 -71.5262 -71.5262 -71.5262 -41.2595 -41.2595 -41.2595 -41.2595 -40.1058 -40.1058 -40.1058 -40.1058 -40.0085 -40.0085 -40.0085 -40.0085 -39.8706 -39.8706 -39.8706 -39.8706 -3.7500 -3.7500 -3.7500 -3.7500 2.4727 2.4727 2.4727 2.4727 3.7044 3.7044 3.7044 3.7044 3.9174 3.9174 3.9174 3.9174 5.6037 5.6037 5.6037 5.6037 5.6990 5.6990 5.6990 5.6990 6.3903 6.3903 6.3903 6.3903 6.6642 6.6642 6.6642 6.6642 7.6186 7.6186 7.6186 7.6186 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5140 ev ! total energy = -480.54369442 Ry Harris-Foulkes estimate = -480.54369442 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -383.59193045 Ry hartree contribution = 199.50397505 Ry xc contribution = -75.47222543 Ry ewald contribution = -220.98305042 Ry smearing contrib. (-TS) = -0.00046317 Ry convergence has been achieved in 9 iterations Writing output data file LiMnAs.save init_run : 2.90s CPU 2.98s WALL ( 1 calls) electrons : 64.46s CPU 65.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.73s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.72s CPU 56.24s WALL ( 9 calls) sum_band : 8.34s CPU 8.41s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 0.31s CPU 0.31s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.31s WALL ( 570 calls) cegterg : 52.80s CPU 53.29s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.11s WALL ( 270 calls) addusdens : 0.13s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 41.26s CPU 41.66s WALL ( 1005 calls) s_psi : 1.15s CPU 1.16s WALL ( 1005 calls) g_psi : 0.12s CPU 0.12s WALL ( 705 calls) cdiaghg : 5.56s CPU 5.55s WALL ( 975 calls) cegterg:over : 2.14s CPU 2.08s WALL ( 705 calls) cegterg:upda : 1.95s CPU 1.99s WALL ( 705 calls) cegterg:last : 0.59s CPU 0.69s WALL ( 270 calls) cdiaghg:chol : 0.28s CPU 0.34s WALL ( 975 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 975 calls) cdiaghg:para : 0.32s CPU 0.33s WALL ( 1950 calls) Called by h_psi: h_psi:vloc : 37.58s CPU 38.02s WALL ( 1005 calls) h_psi:vnl : 3.44s CPU 3.41s WALL ( 1005 calls) add_vuspsi : 1.52s CPU 1.60s WALL ( 1005 calls) General routines calbec : 2.54s CPU 2.42s WALL ( 1275 calls) fft : 0.06s CPU 0.07s WALL ( 186 calls) fftw : 42.21s CPU 42.67s WALL ( 197064 calls) Parallel routines fft_scatter : 12.90s CPU 12.92s WALL ( 197250 calls) PWSCF : 1m11.38s CPU 1m13.52s WALL This run was terminated on: 13:10:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=