Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:21:23 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 55 55 15 2685 2685 401 Max 56 56 16 2692 2692 408 Sum 2001 2001 561 96793 96793 14527 bravais-lattice index = 14 lattice parameter (alat) = 7.8102 a.u. unit-cell volume = 686.6808 (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)= 7.810238 celldm(2)= 1.000000 celldm(3)= 1.441326 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 1.441326 ) 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 0.693806 ) PseudoPot. # 1 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. # 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 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 0.1734514), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3469028), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1734514), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3469028), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1734514), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3469028), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1734514), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3469028), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1734514), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3469028), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1734514), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3469028), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1734514), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3469028), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1734514), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3469028), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1734514), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3469028), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1734514), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3469028), 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: 96793 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 676, 56) NL pseudopotentials 0.85 Mb ( 338, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2687) G-vector shells 0.01 Mb ( 1302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.31 Mb ( 676, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.28 Mb ( 164, 2, 56) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 45.98942, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.9 secs total energy = -467.11205315 Ry Harris-Foulkes estimate = -467.99037364 Ry estimated scf accuracy < 1.08837040 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.1 total cpu time spent up to now is 22.2 secs total energy = -465.11216551 Ry Harris-Foulkes estimate = -471.05485312 Ry estimated scf accuracy < 32.25187658 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.1 secs total energy = -467.78258754 Ry Harris-Foulkes estimate = -467.84171225 Ry estimated scf accuracy < 0.29088053 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.4 secs total energy = -467.80547154 Ry Harris-Foulkes estimate = -467.81151919 Ry estimated scf accuracy < 0.02051762 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 3.0 total cpu time spent up to now is 44.8 secs total energy = -467.80912318 Ry Harris-Foulkes estimate = -467.80934885 Ry estimated scf accuracy < 0.00098974 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 2.4 total cpu time spent up to now is 52.0 secs total energy = -467.80926837 Ry Harris-Foulkes estimate = -467.80930362 Ry estimated scf accuracy < 0.00013395 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 2.3 total cpu time spent up to now is 58.4 secs total energy = -467.80928137 Ry Harris-Foulkes estimate = -467.80929056 Ry estimated scf accuracy < 0.00002637 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -467.80928378 Ry Harris-Foulkes estimate = -467.80928448 Ry estimated scf accuracy < 0.00000183 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.9 total cpu time spent up to now is 72.4 secs total energy = -467.80928423 Ry Harris-Foulkes estimate = -467.80928426 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.5 total cpu time spent up to now is 79.6 secs total energy = -467.80928424 Ry Harris-Foulkes estimate = -467.80928425 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 2.9 total cpu time spent up to now is 87.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12101 PWs) bands (ev): -71.1109 -71.1109 -71.0975 -71.0975 -40.8564 -40.8564 -40.8108 -40.8108 -39.7211 -39.7211 -39.6451 -39.6451 -39.5791 -39.5791 -39.5700 -39.5700 -39.1390 -39.1390 -39.1182 -39.1182 -3.9347 -3.9347 -2.8135 -2.8135 2.6450 2.6450 3.9445 3.9445 4.2865 4.2865 4.2889 4.2889 4.5146 4.5146 4.5256 4.5256 5.3489 5.3489 6.6992 6.6992 6.8986 6.8986 7.3586 7.3586 7.3744 7.3744 7.4283 7.4283 7.9961 7.9961 8.0363 8.0363 9.2863 9.2863 9.2882 9.2882 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 0.9919 0.9919 0.0000 0.0000 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 0.1735 ( 12140 PWs) bands (ev): -71.1110 -71.1110 -71.0976 -71.0976 -40.8565 -40.8565 -40.8108 -40.8108 -39.7211 -39.7211 -39.6451 -39.6451 -39.5793 -39.5793 -39.5701 -39.5701 -39.1389 -39.1389 -39.1181 -39.1181 -3.8409 -3.8409 -2.9544 -2.9544 2.8261 2.8261 3.7759 3.7759 4.0906 4.0906 4.0961 4.0961 4.7657 4.7657 4.7757 4.7757 5.3499 5.3499 6.6674 6.6674 6.8820 6.8820 7.3690 7.3690 7.4521 7.4521 7.4934 7.4934 7.8604 7.8604 8.0060 8.0060 8.7988 8.7988 8.8094 8.8094 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 0.9976 0.9976 0.0000 0.0000 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 0.0000-0.3469 ( 12100 PWs) bands (ev): -71.1111 -71.1111 -71.0973 -71.0973 -40.8564 -40.8564 -40.8108 -40.8108 -39.7210 -39.7210 -39.6451 -39.6451 -39.5793 -39.5793 -39.5703 -39.5703 -39.1387 -39.1387 -39.1179 -39.1179 -3.7074 -3.7074 -3.1336 -3.1336 3.1466 3.1466 3.4594 3.4594 3.9887 3.9887 3.9950 3.9950 4.9266 4.9266 4.9383 4.9383 5.3515 5.3515 6.6369 6.6369 6.8135 6.8135 7.3734 7.3734 7.5976 7.5976 7.6341 7.6341 7.9118 7.9118 8.0138 8.0138 8.3471 8.3471 8.3646 8.3646 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 ( 12131 PWs) bands (ev): -71.1101 -71.1101 -71.0984 -71.0984 -40.8534 -40.8534 -40.8139 -40.8139 -39.7162 -39.7162 -39.6504 -39.6504 -39.5786 -39.5786 -39.5707 -39.5707 -39.1376 -39.1376 -39.1195 -39.1195 -3.8047 -3.8047 -2.8066 -2.8066 2.8143 2.8143 3.9388 3.9388 3.9953 3.9953 4.1589 4.1589 4.3076 4.3076 4.5267 4.5267 5.4807 5.4807 6.6488 6.6488 6.8602 6.8602 6.9494 6.9494 7.2242 7.2242 7.2938 7.2938 7.9344 7.9344 8.2513 8.2513 8.5813 8.5813 9.1781 9.1781 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 0.9995 0.9995 0.7458 0.7458 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 0.1735 ( 12129 PWs) bands (ev): -71.1101 -71.1101 -71.0985 -71.0985 -40.8534 -40.8534 -40.8139 -40.8139 -39.7162 -39.7162 -39.6504 -39.6504 -39.5787 -39.5787 -39.5708 -39.5708 -39.1374 -39.1374 -39.1194 -39.1194 -3.7165 -3.7165 -2.9281 -2.9281 2.8894 2.8894 3.6191 3.6191 4.0041 4.0041 4.1438 4.1438 4.4289 4.4289 4.7304 4.7304 5.4758 5.4758 6.6397 6.6397 6.7865 6.7865 7.0894 7.0894 7.2276 7.2276 7.3337 7.3337 7.9768 7.9768 8.0343 8.0343 8.7254 8.7254 8.8443 8.8443 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 0.0001 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 0.1667-0.3469 ( 12146 PWs) bands (ev): -71.1102 -71.1102 -71.0985 -71.0985 -40.8534 -40.8534 -40.8139 -40.8139 -39.7162 -39.7162 -39.6504 -39.6504 -39.5788 -39.5788 -39.5710 -39.5710 -39.1373 -39.1373 -39.1193 -39.1193 -3.5906 -3.5906 -3.0868 -3.0868 3.1416 3.1416 3.2048 3.2048 4.0495 4.0495 4.0557 4.0557 4.5739 4.5739 4.8626 4.8626 5.4684 5.4684 6.6330 6.6330 6.7265 6.7265 7.1993 7.1993 7.2430 7.2430 7.3827 7.3827 8.1221 8.1221 8.1882 8.1882 8.3939 8.3939 8.4169 8.4169 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 ( 12111 PWs) bands (ev): -71.1076 -71.1076 -71.1008 -71.1008 -40.8451 -40.8451 -40.8223 -40.8223 -39.7026 -39.7026 -39.6647 -39.6647 -39.5771 -39.5771 -39.5726 -39.5726 -39.1337 -39.1337 -39.1233 -39.1233 -3.4684 -3.4684 -2.8559 -2.8559 3.2368 3.2368 3.2939 3.2939 3.4594 3.4594 4.1893 4.1893 4.3691 4.3691 4.5156 4.5156 5.8449 5.8449 6.3757 6.3757 6.7404 6.7404 6.8424 6.8424 6.8845 6.8845 6.9106 6.9106 7.8316 7.8316 8.0119 8.0119 8.0676 8.0676 8.8463 8.8463 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 0.9971 0.9971 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1735 ( 12134 PWs) bands (ev): -71.1076 -71.1076 -71.1009 -71.1009 -40.8451 -40.8451 -40.8223 -40.8223 -39.7026 -39.7026 -39.6647 -39.6647 -39.5773 -39.5773 -39.5727 -39.5727 -39.1336 -39.1336 -39.1231 -39.1231 -3.4031 -3.4031 -2.9195 -2.9195 2.7868 2.7868 3.1116 3.1116 3.9273 3.9273 4.2759 4.2759 4.3432 4.3432 4.6162 4.6162 5.8284 5.8284 6.4194 6.4194 6.6829 6.6829 6.8351 6.8351 6.8876 6.8876 6.9133 6.9133 7.9444 7.9444 8.1528 8.1528 8.4547 8.4547 8.7738 8.7738 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 0.9964 0.9964 0.9764 0.9764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3469 ( 12166 PWs) bands (ev): -71.1077 -71.1077 -71.1010 -71.1010 -40.8451 -40.8451 -40.8223 -40.8223 -39.7026 -39.7026 -39.6647 -39.6647 -39.5774 -39.5774 -39.5729 -39.5729 -39.1334 -39.1334 -39.1230 -39.1230 -3.3109 -3.3109 -3.0106 -3.0106 2.6760 2.6760 2.8276 2.8276 4.2201 4.2201 4.3139 4.3139 4.3368 4.3368 4.6797 4.6797 5.8112 5.8112 6.4957 6.4957 6.5835 6.5835 6.8400 6.8400 6.8882 6.8882 6.9154 6.9154 8.4000 8.4000 8.4435 8.4435 8.4823 8.4823 8.5412 8.5412 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 0.9962 0.9962 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 12070 PWs) bands (ev): -71.1041 -71.1041 -71.1041 -71.1041 -40.8337 -40.8337 -40.8337 -40.8337 -39.6838 -39.6838 -39.6838 -39.6838 -39.5749 -39.5749 -39.5749 -39.5749 -39.1284 -39.1284 -39.1284 -39.1284 -3.0871 -3.0871 -3.0871 -3.0871 3.0451 3.0451 3.0451 3.0451 3.9011 3.9011 3.9011 3.9011 4.4539 4.4539 4.4539 4.4539 6.3480 6.3480 6.3480 6.3480 6.4623 6.4623 6.4623 6.4623 6.7457 6.7457 6.7457 6.7457 7.7914 7.7914 7.7914 7.7914 8.3821 8.3821 8.3821 8.3821 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 0.1735 ( 12130 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8337 -40.8337 -40.8337 -40.8337 -39.6838 -39.6838 -39.6838 -39.6838 -39.5751 -39.5751 -39.5751 -39.5751 -39.1283 -39.1283 -39.1283 -39.1283 -3.0751 -3.0751 -3.0751 -3.0751 2.7072 2.7072 2.7072 2.7072 4.2389 4.2389 4.2389 4.2389 4.4496 4.4496 4.4496 4.4496 6.3374 6.3374 6.3374 6.3374 6.4898 6.4898 6.4898 6.4898 6.6871 6.6871 6.6871 6.6871 8.1063 8.1063 8.1063 8.1063 8.4810 8.4810 8.4810 8.4810 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 = 0.0000-0.5000-0.3469 ( 12132 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8337 -40.8337 -40.8337 -40.8337 -39.6838 -39.6838 -39.6838 -39.6838 -39.5752 -39.5752 -39.5752 -39.5752 -39.1282 -39.1282 -39.1282 -39.1282 -3.0629 -3.0629 -3.0629 -3.0629 2.4824 2.4824 2.4824 2.4824 4.4453 4.4453 4.4453 4.4453 4.4569 4.4569 4.4569 4.4569 6.3260 6.3260 6.3260 6.3260 6.5345 6.5345 6.5345 6.5345 6.6228 6.6228 6.6228 6.6228 8.5239 8.5239 8.5239 8.5239 8.5920 8.5920 8.5920 8.5920 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 ( 12142 PWs) bands (ev): -71.1094 -71.1094 -71.0992 -71.0992 -40.8509 -40.8509 -40.8167 -40.8167 -39.7121 -39.7121 -39.6554 -39.6554 -39.5779 -39.5779 -39.5708 -39.5708 -39.1364 -39.1364 -39.1207 -39.1207 -3.6803 -3.6803 -2.7917 -2.7917 2.9732 2.9732 3.7619 3.7619 3.8922 3.8922 4.0951 4.0951 4.3418 4.3418 4.3611 4.3611 5.5641 5.5641 6.4587 6.4587 6.6886 6.6886 6.7927 6.7927 7.1238 7.1238 7.1965 7.1965 7.9801 7.9801 8.3352 8.3352 8.5289 8.5289 8.6021 8.6021 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 0.1735 ( 12135 PWs) bands (ev): -71.1093 -71.1093 -71.0992 -71.0992 -40.8509 -40.8509 -40.8166 -40.8166 -39.7121 -39.7121 -39.6554 -39.6554 -39.5780 -39.5780 -39.5710 -39.5710 -39.1362 -39.1362 -39.1206 -39.1206 -3.5978 -3.5978 -2.8971 -2.8971 2.9681 2.9681 3.4930 3.4930 3.9461 3.9461 4.1243 4.1243 4.2863 4.2863 4.6381 4.6381 5.5507 5.5507 6.5380 6.5380 6.6775 6.6775 6.8767 6.8767 7.1244 7.1244 7.1977 7.1977 7.9676 7.9676 8.0864 8.0864 8.3349 8.3349 8.9115 8.9115 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 0.9984 0.9984 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 0.1667-0.3469 ( 12154 PWs) bands (ev): -71.1094 -71.1094 -71.0993 -71.0993 -40.8509 -40.8509 -40.8167 -40.8167 -39.7121 -39.7121 -39.6554 -39.6554 -39.5781 -39.5781 -39.5711 -39.5711 -39.1361 -39.1361 -39.1205 -39.1205 -3.4796 -3.4796 -3.0382 -3.0382 3.0561 3.0561 3.2123 3.2123 4.0331 4.0331 4.1435 4.1435 4.1969 4.1969 4.8350 4.8350 5.5329 5.5329 6.6185 6.6185 6.6743 6.6743 6.9510 6.9510 7.1257 7.1257 7.1992 7.1992 7.9679 7.9679 8.1405 8.1405 8.1985 8.1985 8.8002 8.8002 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 0.7224 0.7224 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 ( 12104 PWs) bands (ev): -71.1071 -71.1071 -71.1012 -71.1012 -40.8438 -40.8438 -40.8241 -40.8241 -39.7008 -39.7008 -39.6683 -39.6683 -39.5760 -39.5760 -39.5717 -39.5717 -39.1330 -39.1330 -39.1239 -39.1239 -3.3619 -3.3619 -2.8163 -2.8163 3.1969 3.1969 3.2490 3.2490 3.5092 3.5092 4.2897 4.2897 4.3307 4.3307 4.3798 4.3798 5.8356 5.8356 6.1053 6.1053 6.5663 6.5663 6.6115 6.6115 6.8869 6.8869 7.0080 7.0080 7.7459 7.7459 7.9616 7.9616 8.1707 8.1707 8.4781 8.4781 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 0.9966 0.9966 0.0380 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1735 ( 12127 PWs) bands (ev): -71.1072 -71.1072 -71.1013 -71.1013 -40.8439 -40.8439 -40.8241 -40.8241 -39.7009 -39.7009 -39.6684 -39.6684 -39.5761 -39.5761 -39.5718 -39.5718 -39.1328 -39.1328 -39.1238 -39.1238 -3.3018 -3.3018 -2.8728 -2.8728 2.8490 2.8490 3.1307 3.1307 3.7561 3.7561 4.2299 4.2299 4.3806 4.3806 4.5556 4.5556 5.7936 5.7936 6.2325 6.2325 6.5571 6.5571 6.6518 6.6518 6.8855 6.8855 7.0002 7.0002 7.7827 7.7827 7.8569 7.8569 8.3706 8.3706 8.6329 8.6329 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 0.9969 0.9969 0.0653 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3469 ( 12118 PWs) bands (ev): -71.1071 -71.1071 -71.1013 -71.1013 -40.8439 -40.8439 -40.8241 -40.8241 -39.7009 -39.7009 -39.6683 -39.6683 -39.5762 -39.5762 -39.5719 -39.5719 -39.1327 -39.1327 -39.1237 -39.1237 -3.2165 -3.2165 -2.9548 -2.9548 2.6836 2.6836 2.9770 2.9770 3.9558 3.9558 4.1323 4.1323 4.3587 4.3587 4.7265 4.7265 5.7633 5.7633 6.3942 6.3942 6.5112 6.5112 6.6739 6.6739 6.8867 6.8867 6.9868 6.9868 7.7937 7.7937 7.9762 7.9762 8.3932 8.3932 8.8427 8.8427 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 0.9966 0.9966 0.1580 0.1580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 12116 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8341 -40.8341 -40.8340 -40.8340 -39.6851 -39.6851 -39.6849 -39.6849 -39.5736 -39.5736 -39.5736 -39.5736 -39.1284 -39.1284 -39.1284 -39.1284 -3.0126 -3.0126 -3.0108 -3.0108 2.9704 2.9704 2.9722 2.9722 4.0204 4.0204 4.0245 4.0245 4.3928 4.3928 4.3958 4.3958 6.0502 6.0502 6.0765 6.0765 6.4801 6.4801 6.4850 6.4850 6.7775 6.7775 6.7881 6.7881 7.5963 7.5963 7.6217 7.6217 8.2810 8.2810 8.3291 8.3291 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 0.1735 ( 12128 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8341 -40.8341 -40.8341 -40.8341 -39.6851 -39.6851 -39.6849 -39.6849 -39.5738 -39.5738 -39.5737 -39.5737 -39.1283 -39.1283 -39.1283 -39.1283 -3.0022 -3.0022 -3.0003 -3.0003 2.7472 2.7472 2.7508 2.7508 4.1096 4.1096 4.1100 4.1100 4.4892 4.4892 4.4927 4.4927 6.0690 6.0690 6.0817 6.0817 6.4991 6.4991 6.5053 6.5053 6.7741 6.7741 6.7857 6.7857 7.6785 7.6785 7.7045 7.7045 8.4613 8.4613 8.5066 8.5066 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 = 0.1667-0.5000-0.3469 ( 12092 PWs) bands (ev): -71.1041 -71.1041 -71.1041 -71.1041 -40.8341 -40.8341 -40.8340 -40.8340 -39.6851 -39.6851 -39.6849 -39.6849 -39.5739 -39.5739 -39.5738 -39.5738 -39.1281 -39.1281 -39.1281 -39.1281 -2.9917 -2.9917 -2.9897 -2.9897 2.5723 2.5723 2.5767 2.5767 4.1589 4.1589 4.1606 4.1606 4.5674 4.5674 4.5690 4.5690 6.0902 6.0902 6.0904 6.0904 6.5111 6.5111 6.5279 6.5279 6.7711 6.7711 6.7841 6.7841 7.7811 7.7811 7.8075 7.8075 8.6333 8.6333 8.6727 8.6727 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 ( 12120 PWs) bands (ev): -71.1060 -71.1060 -71.1024 -71.1024 -40.8402 -40.8402 -40.8289 -40.8289 -39.6956 -39.6956 -39.6773 -39.6773 -39.5733 -39.5733 -39.5705 -39.5705 -39.1310 -39.1310 -39.1257 -39.1257 -3.1009 -3.1009 -2.7652 -2.7652 2.8963 2.8963 2.9448 2.9448 3.8762 3.8762 4.2277 4.2277 4.4008 4.4008 4.4881 4.4881 5.8274 5.8274 5.9047 5.9047 6.1963 6.1963 6.2874 6.2874 6.8758 6.8758 7.0787 7.0787 7.5728 7.5728 7.6256 7.6256 8.0912 8.0912 8.2550 8.2550 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 0.9985 0.9985 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1735 ( 12107 PWs) bands (ev): -71.1059 -71.1059 -71.1024 -71.1024 -40.8402 -40.8402 -40.8289 -40.8289 -39.6956 -39.6956 -39.6773 -39.6773 -39.5734 -39.5734 -39.5706 -39.5706 -39.1308 -39.1308 -39.1256 -39.1256 -3.0593 -3.0593 -2.7976 -2.7976 2.7645 2.7645 3.0255 3.0255 3.6238 3.6238 4.2492 4.2492 4.4377 4.4377 4.5393 4.5393 5.7725 5.7725 6.0723 6.0723 6.2193 6.2193 6.3614 6.3614 6.8667 6.8667 7.0764 7.0764 7.4859 7.4859 7.5231 7.5231 8.1765 8.1765 8.4014 8.4014 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 0.9992 0.9992 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3469 ( 12098 PWs) bands (ev): -71.1058 -71.1058 -71.1025 -71.1025 -40.8403 -40.8403 -40.8288 -40.8288 -39.6957 -39.6957 -39.6772 -39.6772 -39.5735 -39.5735 -39.5707 -39.5707 -39.1307 -39.1307 -39.1255 -39.1255 -3.0005 -3.0005 -2.8472 -2.8472 2.6391 2.6391 3.1280 3.1280 3.5100 3.5100 4.0793 4.0793 4.4022 4.4022 4.6778 4.6778 5.7552 5.7552 6.2390 6.2390 6.2643 6.2643 6.3717 6.3717 6.8570 6.8570 7.0736 7.0736 7.3962 7.3962 7.5051 7.5051 8.2249 8.2249 8.5311 8.5311 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 0.9996 0.9996 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 12128 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8349 -40.8349 -40.8348 -40.8348 -39.6874 -39.6874 -39.6872 -39.6872 -39.5710 -39.5710 -39.5709 -39.5709 -39.1283 -39.1283 -39.1283 -39.1283 -2.8502 -2.8502 -2.8481 -2.8481 2.7175 2.7175 2.7202 2.7202 4.2646 4.2646 4.2770 4.2770 4.4136 4.4136 4.4180 4.4180 5.8899 5.8899 5.9142 5.9142 6.0799 6.0799 6.0865 6.0865 6.9455 6.9455 6.9743 6.9743 7.3326 7.3326 7.3546 7.3546 8.1483 8.1483 8.1808 8.1808 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 0.7961 0.7961 0.3187 0.3187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1735 ( 12102 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8349 -40.8349 -40.8348 -40.8348 -39.6874 -39.6874 -39.6872 -39.6872 -39.5711 -39.5711 -39.5710 -39.5710 -39.1282 -39.1282 -39.1282 -39.1282 -2.8437 -2.8437 -2.8416 -2.8416 2.7122 2.7122 2.7169 2.7169 4.0395 4.0395 4.0397 4.0397 4.5107 4.5107 4.5142 4.5142 5.9113 5.9113 5.9154 5.9154 6.1605 6.1605 6.1827 6.1827 6.9244 6.9244 6.9515 6.9515 7.2886 7.2886 7.3129 7.3129 8.2352 8.2352 8.2645 8.2645 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 0.9485 0.9485 0.7144 0.7144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3469 ( 12104 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8349 -40.8349 -40.8348 -40.8348 -39.6874 -39.6874 -39.6872 -39.6872 -39.5712 -39.5712 -39.5711 -39.5711 -39.1280 -39.1280 -39.1280 -39.1280 -2.8372 -2.8372 -2.8350 -2.8350 2.7018 2.7018 2.7085 2.7085 3.9234 3.9234 3.9281 3.9281 4.4960 4.4960 4.5002 4.5002 5.9254 5.9254 5.9322 5.9322 6.2419 6.2419 6.2714 6.2714 6.8968 6.8968 6.9220 6.9220 7.2526 7.2526 7.2775 7.2775 8.2891 8.2891 8.3146 8.3146 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 0.9929 0.9929 0.9563 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 12108 PWs) bands (ev): -71.1042 -71.1042 -71.1042 -71.1042 -40.8352 -40.8352 -40.8352 -40.8352 -39.6884 -39.6884 -39.6884 -39.6884 -39.5697 -39.5697 -39.5697 -39.5697 -39.1283 -39.1283 -39.1283 -39.1283 -2.7609 -2.7609 -2.7609 -2.7609 2.5499 2.5499 2.5499 2.5499 4.3966 4.3966 4.3966 4.3966 4.4907 4.4907 4.4907 4.4907 5.8962 5.8962 5.8962 5.8962 5.9458 5.9458 5.9458 5.9458 6.9769 6.9769 6.9769 6.9769 7.1297 7.1297 7.1297 7.1297 8.1165 8.1165 8.1165 8.1165 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 0.2797 0.2797 0.2797 0.2797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1735 ( 12088 PWs) bands (ev): -71.1041 -71.1041 -71.1041 -71.1041 -40.8352 -40.8352 -40.8352 -40.8352 -39.6884 -39.6884 -39.6884 -39.6884 -39.5698 -39.5698 -39.5698 -39.5698 -39.1281 -39.1281 -39.1281 -39.1281 -2.7568 -2.7568 -2.7568 -2.7568 2.6164 2.6164 2.6164 2.6164 4.2408 4.2408 4.2408 4.2408 4.3661 4.3661 4.3661 4.3661 5.9346 5.9346 5.9346 5.9346 6.0078 6.0078 6.0078 6.0078 6.8979 6.8979 6.8979 6.8979 7.1279 7.1279 7.1279 7.1279 8.1750 8.1750 8.1750 8.1750 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 0.9923 0.9923 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3469 ( 12080 PWs) bands (ev): -71.1041 -71.1041 -71.1041 -71.1041 -40.8352 -40.8352 -40.8352 -40.8352 -39.6884 -39.6884 -39.6884 -39.6884 -39.5699 -39.5699 -39.5699 -39.5699 -39.1280 -39.1280 -39.1280 -39.1280 -2.7528 -2.7528 -2.7528 -2.7528 2.6941 2.6941 2.6941 2.6941 4.0800 4.0800 4.0800 4.0800 4.2562 4.2562 4.2562 4.2562 5.9680 5.9680 5.9680 5.9680 6.0571 6.0571 6.0571 6.0571 6.8318 6.8318 6.8318 6.8318 7.1268 7.1268 7.1268 7.1268 8.2184 8.2184 8.2184 8.2184 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 6.9640 ev ! total energy = -467.80928424 Ry Harris-Foulkes estimate = -467.80928425 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -374.83823349 Ry hartree contribution = 195.78380642 Ry xc contribution = -61.20202697 Ry ewald contribution = -227.55241790 Ry smearing contrib. (-TS) = -0.00041229 Ry convergence has been achieved in 11 iterations Writing output data file LiMnP.save init_run : 2.94s CPU 3.06s WALL ( 1 calls) electrons : 81.84s CPU 82.61s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 2.75s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.71s CPU 70.38s WALL ( 11 calls) sum_band : 11.21s CPU 11.29s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.84s CPU 0.87s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.38s WALL ( 690 calls) cegterg : 64.84s CPU 65.42s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.79s WALL ( 330 calls) addusdens : 0.47s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 50.32s CPU 50.85s WALL ( 1237 calls) s_psi : 2.02s CPU 1.99s WALL ( 1237 calls) g_psi : 0.15s CPU 0.13s WALL ( 877 calls) cdiaghg : 6.94s CPU 6.98s WALL ( 1207 calls) cegterg:over : 2.42s CPU 2.33s WALL ( 877 calls) cegterg:upda : 2.09s CPU 2.19s WALL ( 877 calls) cegterg:last : 0.70s CPU 0.75s WALL ( 330 calls) cdiaghg:chol : 0.40s CPU 0.42s WALL ( 1207 calls) cdiaghg:inve : 0.21s CPU 0.24s WALL ( 1207 calls) cdiaghg:para : 0.37s CPU 0.41s WALL ( 2414 calls) Called by h_psi: h_psi:vloc : 44.87s CPU 45.35s WALL ( 1237 calls) h_psi:vnl : 5.22s CPU 5.25s WALL ( 1237 calls) add_vuspsi : 2.60s CPU 2.63s WALL ( 1237 calls) General routines calbec : 3.59s CPU 3.54s WALL ( 1567 calls) fft : 0.09s CPU 0.09s WALL ( 224 calls) fftw : 50.36s CPU 50.87s WALL ( 237668 calls) Parallel routines fft_scatter : 15.12s CPU 15.32s WALL ( 237892 calls) PWSCF : 1m29.04s CPU 1m31.68s WALL This run was terminated on: 20:22:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=