Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57: 2 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 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 60 60 16 1424 1424 212 Max 61 61 17 1427 1427 217 Sum 2161 2161 609 51315 51315 7731 bravais-lattice index = 14 lattice parameter (alat) = 9.2094 a.u. unit-cell volume = 530.4879 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 9.209391 celldm(2)= 1.000000 celldm(3)= 0.679177 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 0.679177 ) 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 1.472371 ) 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 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 Mn 15.00 54.93800 Mn( 1.00) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395884 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395884 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3395884 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3395884 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3395884 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3395884 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395884 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395884 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2103387), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4206774), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6310160), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2103387), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4206774), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6310160), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2103387), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4206774), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6310160), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2103387), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4206774), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6310160), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2103387), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4206774), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6310160), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2103387), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4206774), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6310160), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 51315 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 360, 70) NL pseudopotentials 0.34 Mb ( 180, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1426) G-vector shells 0.01 Mb ( 690) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 360, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.26 Mb ( 124, 2, 70) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 57.99896, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 29.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.1 secs total energy = -604.02731072 Ry Harris-Foulkes estimate = -604.69163740 Ry estimated scf accuracy < 1.00445367 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 2.9 total cpu time spent up to now is 9.3 secs total energy = -602.91042827 Ry Harris-Foulkes estimate = -605.32575980 Ry estimated scf accuracy < 8.31920421 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -604.48732755 Ry Harris-Foulkes estimate = -604.53427246 Ry estimated scf accuracy < 0.18741494 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs total energy = -604.49400647 Ry Harris-Foulkes estimate = -604.50161290 Ry estimated scf accuracy < 0.03272567 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs total energy = -604.49421313 Ry Harris-Foulkes estimate = -604.49654949 Ry estimated scf accuracy < 0.00659640 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 22.3 secs total energy = -604.49502751 Ry Harris-Foulkes estimate = -604.49533510 Ry estimated scf accuracy < 0.00093150 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.7 total cpu time spent up to now is 25.0 secs total energy = -604.49518227 Ry Harris-Foulkes estimate = -604.49518996 Ry estimated scf accuracy < 0.00002971 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -604.49518718 Ry Harris-Foulkes estimate = -604.49519219 Ry estimated scf accuracy < 0.00002563 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 30.8 secs total energy = -604.49518901 Ry Harris-Foulkes estimate = -604.49519001 Ry estimated scf accuracy < 0.00000296 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -604.49518924 Ry Harris-Foulkes estimate = -604.49518932 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 2.7 total cpu time spent up to now is 37.1 secs total energy = -604.49518929 Ry Harris-Foulkes estimate = -604.49518929 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.2 total cpu time spent up to now is 40.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6417 PWs) bands (ev): -71.4202 -71.4202 -71.4158 -71.4158 -41.2121 -41.2121 -41.2060 -41.2060 -40.0504 -40.0504 -40.0448 -40.0448 -39.9597 -39.9597 -39.9588 -39.9588 -17.7633 -17.7633 -17.2864 -17.2864 -17.2279 -17.2279 -17.2237 -17.2237 -1.0809 -1.0809 -0.1443 -0.1443 0.3945 0.3945 0.6572 0.6572 0.6580 0.6580 0.7967 0.7967 0.8455 0.8455 0.8544 0.8544 1.6704 1.6704 2.0678 2.0678 2.1058 2.1058 2.3935 2.3935 6.7840 6.7840 6.8296 6.8296 6.9207 6.9207 6.9850 6.9850 6.9942 6.9942 7.4271 7.4271 7.5453 7.5453 8.4515 8.4515 8.4763 8.4763 8.8967 8.8967 8.9417 8.9417 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 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 0.2103 ( 6422 PWs) bands (ev): -71.4188 -71.4188 -71.4170 -71.4170 -41.2129 -41.2129 -41.2074 -41.2074 -40.0508 -40.0508 -40.0460 -40.0460 -39.9615 -39.9615 -39.9609 -39.9609 -17.7173 -17.7173 -17.2860 -17.2860 -17.2311 -17.2311 -17.2274 -17.2274 -0.9612 -0.9612 -0.1082 -0.1082 0.5017 0.5017 0.5191 0.5191 0.5347 0.5347 0.6393 0.6393 1.0025 1.0025 1.0146 1.0146 1.3628 1.3628 1.9754 1.9754 2.0119 2.0119 2.3247 2.3247 6.8340 6.8340 6.9028 6.9028 6.9202 6.9202 7.0026 7.0026 7.0114 7.0114 7.4758 7.4758 7.5406 7.5406 8.3412 8.3412 8.3666 8.3666 8.7779 8.7779 9.4553 9.4553 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 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 0.4207 ( 6430 PWs) bands (ev): -71.4183 -71.4183 -71.4171 -71.4171 -41.2144 -41.2144 -41.2106 -41.2106 -40.0519 -40.0519 -40.0489 -40.0489 -39.9653 -39.9653 -39.9652 -39.9652 -17.5996 -17.5996 -17.2985 -17.2985 -17.2383 -17.2383 -17.2358 -17.2358 -0.6541 -0.6541 -0.0446 -0.0446 0.2977 0.2977 0.4615 0.4615 0.4734 0.4734 0.7394 0.7394 0.8214 0.8214 1.1141 1.1141 1.1183 1.1183 1.7797 1.7797 1.8061 1.8061 2.1051 2.1051 6.9032 6.9032 6.9510 6.9510 7.0595 7.0595 7.0636 7.0636 7.1026 7.1026 7.3132 7.3132 7.7903 7.7903 8.1153 8.1153 8.1387 8.1387 8.4889 8.4889 10.7822 10.7822 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 0.0066 0.0066 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 0.6310 ( 6414 PWs) bands (ev): -71.4169 -71.4169 -71.4146 -71.4146 -41.2151 -41.2151 -41.2137 -41.2137 -40.0527 -40.0527 -40.0518 -40.0518 -39.9681 -39.9681 -39.9681 -39.9681 -17.4607 -17.4607 -17.3524 -17.3524 -17.2438 -17.2438 -17.2429 -17.2429 -0.2961 -0.2961 -0.0637 -0.0637 0.0933 0.0933 0.2302 0.2302 0.5636 0.5636 0.5740 0.5740 0.9803 0.9803 0.9870 0.9870 1.2666 1.2666 1.6890 1.6890 1.6954 1.6954 1.7327 1.7327 6.9630 6.9630 7.0812 7.0812 7.1080 7.1080 7.1549 7.1549 7.1646 7.1646 7.2315 7.2315 7.9756 7.9756 7.9799 7.9799 8.0020 8.0020 8.1933 8.1933 12.5120 12.5120 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 0.9987 0.9987 0.9973 0.9973 0.7301 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6396 PWs) bands (ev): -71.4170 -71.4170 -71.4160 -71.4160 -41.2115 -41.2115 -41.2065 -41.2065 -40.0499 -40.0499 -40.0453 -40.0453 -39.9596 -39.9596 -39.9589 -39.9589 -17.7202 -17.7202 -17.3373 -17.3373 -17.2256 -17.2256 -17.2218 -17.2218 -0.9403 -0.9403 -0.1475 -0.1475 0.4618 0.4618 0.6295 0.6295 0.6495 0.6495 0.7843 0.7843 0.8763 0.8763 0.9175 0.9175 1.5868 1.5868 1.8238 1.8238 2.0371 2.0371 2.3253 2.3253 6.8538 6.8538 6.8583 6.8583 6.9777 6.9777 7.0288 7.0288 7.0406 7.0406 7.4731 7.4731 7.5597 7.5597 8.4300 8.4300 8.4517 8.4517 8.7700 8.7700 9.3738 9.3738 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 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 0.2000 0.2103 ( 6405 PWs) bands (ev): -71.4171 -71.4171 -71.4163 -71.4163 -41.2124 -41.2124 -41.2078 -41.2078 -40.0504 -40.0504 -40.0462 -40.0462 -39.9616 -39.9616 -39.9608 -39.9608 -17.6774 -17.6774 -17.3281 -17.3281 -17.2308 -17.2308 -17.2283 -17.2283 -0.8302 -0.8302 -0.1018 -0.1018 0.4207 0.4207 0.5203 0.5203 0.6044 0.6044 0.7613 0.7613 0.9211 0.9211 1.0356 1.0356 1.2162 1.2162 1.8716 1.8716 1.9733 1.9733 2.2726 2.2726 6.8982 6.8982 6.9295 6.9295 6.9540 6.9540 7.0302 7.0302 7.0752 7.0752 7.4264 7.4264 7.6487 7.6487 8.2424 8.2424 8.3277 8.3277 8.7428 8.7428 9.8599 9.8599 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 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 0.2000 0.4207 ( 6416 PWs) bands (ev): -71.4168 -71.4168 -71.4165 -71.4165 -41.2141 -41.2141 -41.2108 -41.2108 -40.0521 -40.0521 -40.0486 -40.0486 -39.9658 -39.9658 -39.9647 -39.9647 -17.5685 -17.5685 -17.3145 -17.3145 -17.2505 -17.2505 -17.2399 -17.2399 -0.5575 -0.5575 -0.0144 -0.0144 0.2191 0.2191 0.4532 0.4532 0.4816 0.4816 0.5572 0.5572 0.9765 0.9765 1.0613 1.0613 1.0985 1.0985 1.7694 1.7694 1.8270 1.8270 2.1090 2.1090 6.8528 6.8528 6.9706 6.9706 7.0715 7.0715 7.1152 7.1152 7.1513 7.1513 7.3144 7.3144 7.8085 7.8085 7.9498 7.9498 8.1705 8.1705 8.6149 8.6149 11.0874 11.0874 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 0.9999 0.9999 0.9990 0.9990 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6310 ( 6419 PWs) bands (ev): -71.4165 -71.4165 -71.4161 -71.4161 -41.2153 -41.2153 -41.2136 -41.2136 -40.0539 -40.0539 -40.0506 -40.0506 -39.9689 -39.9689 -39.9673 -39.9673 -17.4413 -17.4413 -17.3449 -17.3449 -17.2612 -17.2612 -17.2523 -17.2523 -0.2645 -0.2645 -0.0273 -0.0273 0.0221 0.0221 0.0911 0.0911 0.5684 0.5684 0.6224 0.6224 0.8908 0.8908 0.9590 0.9590 1.4080 1.4080 1.6597 1.6597 1.7246 1.7246 1.8338 1.8338 6.8672 6.8672 6.9565 6.9565 7.1259 7.1259 7.1841 7.1841 7.2406 7.2406 7.2676 7.2676 7.7742 7.7742 7.7833 7.7833 8.2675 8.2675 8.4322 8.4322 12.7191 12.7191 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 0.9998 0.9998 0.9888 0.9888 0.5796 0.5796 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6384 PWs) bands (ev): -71.4158 -71.4158 -71.4150 -71.4150 -41.2100 -41.2100 -41.2081 -41.2081 -40.0484 -40.0484 -40.0466 -40.0466 -39.9594 -39.9594 -39.9592 -39.9592 -17.6058 -17.6058 -17.4602 -17.4602 -17.2233 -17.2233 -17.2214 -17.2214 -0.5943 -0.5943 -0.2646 -0.2646 0.6153 0.6153 0.6278 0.6278 0.6426 0.6426 0.7225 0.7225 0.9541 0.9541 1.1280 1.1280 1.2922 1.2922 1.3816 1.3816 2.0171 2.0171 2.1558 2.1558 6.9260 6.9260 6.9375 6.9375 7.0808 7.0808 7.1037 7.1037 7.1418 7.1418 7.3057 7.3057 7.9209 7.9209 8.3715 8.3715 8.3881 8.3881 8.4055 8.4055 10.4954 10.4954 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 0.9995 0.9995 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2103 ( 6390 PWs) bands (ev): -71.4159 -71.4159 -71.4151 -71.4151 -41.2111 -41.2111 -41.2091 -41.2091 -40.0495 -40.0495 -40.0470 -40.0470 -39.9617 -39.9617 -39.9608 -39.9608 -17.5717 -17.5717 -17.4382 -17.4382 -17.2303 -17.2303 -17.2291 -17.2291 -0.5026 -0.5026 -0.1935 -0.1935 0.4646 0.4646 0.5347 0.5347 0.5934 0.5934 0.7021 0.7021 0.9539 0.9539 0.9898 0.9898 1.1748 1.1748 1.5630 1.5630 2.0061 2.0061 2.1404 2.1404 6.9769 6.9769 7.0057 7.0057 7.0212 7.0212 7.0642 7.0642 7.1848 7.1848 7.3098 7.3098 7.9176 7.9176 8.1055 8.1055 8.3021 8.3021 8.5070 8.5070 10.9239 10.9239 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 0.9881 0.9881 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4207 ( 6413 PWs) bands (ev): -71.4174 -71.4174 -71.4156 -71.4156 -41.2135 -41.2135 -41.2115 -41.2115 -40.0523 -40.0523 -40.0483 -40.0483 -39.9662 -39.9662 -39.9643 -39.9643 -17.4868 -17.4868 -17.3863 -17.3863 -17.2551 -17.2551 -17.2475 -17.2475 -0.2985 -0.2985 -0.0330 -0.0330 0.1399 0.1399 0.2294 0.2294 0.5093 0.5093 0.5586 0.5586 0.8810 0.8810 0.9120 0.9120 1.3798 1.3798 1.6502 1.6502 1.9330 1.9330 2.0558 2.0558 6.8486 6.8486 6.9264 6.9264 7.1285 7.1285 7.1482 7.1482 7.2347 7.2347 7.3004 7.3004 7.7742 7.7742 7.7901 7.7901 8.3675 8.3675 8.5860 8.5860 11.9712 11.9712 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 0.9998 0.9998 0.9992 0.9992 0.6806 0.6806 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6310 ( 6428 PWs) bands (ev): -71.4173 -71.4173 -71.4169 -71.4169 -41.2155 -41.2155 -41.2134 -41.2134 -40.0548 -40.0548 -40.0497 -40.0497 -39.9694 -39.9694 -39.9669 -39.9669 -17.3916 -17.3916 -17.3418 -17.3418 -17.2914 -17.2914 -17.2751 -17.2751 -0.2373 -0.2373 -0.1544 -0.1544 0.0317 0.0317 0.0896 0.0896 0.5448 0.5448 0.6854 0.6854 0.7395 0.7395 0.8733 0.8733 1.5604 1.5604 1.6170 1.6170 1.8607 1.8607 1.9403 1.9403 6.7702 6.7702 6.8088 6.8088 7.1693 7.1693 7.1902 7.1902 7.2896 7.2896 7.3140 7.3140 7.6371 7.6371 7.6518 7.6518 8.5270 8.5270 8.6096 8.6096 13.3696 13.3696 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 0.9962 0.9962 0.9825 0.9825 0.0362 0.0362 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 6373 PWs) bands (ev): -71.4154 -71.4154 -71.4139 -71.4139 -41.2110 -41.2110 -41.2070 -41.2070 -40.0494 -40.0494 -40.0457 -40.0457 -39.9595 -39.9595 -39.9589 -39.9589 -17.6830 -17.6830 -17.3684 -17.3684 -17.2354 -17.2354 -17.2205 -17.2205 -0.8609 -0.8609 -0.1801 -0.1801 0.5183 0.5183 0.6189 0.6189 0.6463 0.6463 0.7130 0.7130 0.9826 0.9826 1.0146 1.0146 1.5218 1.5218 1.6771 1.6771 1.9890 1.9890 2.2564 2.2564 6.8081 6.8081 6.9286 6.9286 6.9967 6.9967 7.0396 7.0396 7.1097 7.1097 7.4337 7.4337 7.6145 7.6145 8.3884 8.3884 8.4825 8.4825 8.6353 8.6353 9.8226 9.8226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2103 ( 6404 PWs) bands (ev): -71.4171 -71.4171 -71.4160 -71.4160 -41.2119 -41.2119 -41.2083 -41.2083 -40.0501 -40.0501 -40.0466 -40.0466 -39.9616 -39.9616 -39.9609 -39.9609 -17.6431 -17.6431 -17.3557 -17.3557 -17.2387 -17.2387 -17.2290 -17.2290 -0.7673 -0.7673 -0.1247 -0.1247 0.3682 0.3682 0.5414 0.5414 0.6128 0.6128 0.8362 0.8362 0.9083 0.9083 1.0828 1.0828 1.1791 1.1791 1.8129 1.8129 1.9279 1.9279 2.2147 2.2147 6.8738 6.8738 6.9195 6.9195 7.0093 7.0093 7.0756 7.0756 7.0949 7.0949 7.3839 7.3839 7.7081 7.7081 8.1630 8.1630 8.3509 8.3509 8.6538 8.6538 10.2663 10.2663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4207 ( 6417 PWs) bands (ev): -71.4180 -71.4180 -71.4157 -71.4157 -41.2139 -41.2139 -41.2111 -41.2111 -40.0520 -40.0520 -40.0486 -40.0486 -39.9659 -39.9659 -39.9646 -39.9646 -17.5424 -17.5424 -17.3314 -17.3314 -17.2544 -17.2544 -17.2458 -17.2458 -0.5533 -0.5533 -0.0251 -0.0251 0.2782 0.2782 0.2971 0.2971 0.3978 0.3978 0.6188 0.6188 1.0102 1.0102 1.1003 1.1003 1.1585 1.1585 1.7833 1.7833 1.8133 1.8133 2.1044 2.1044 6.8368 6.8368 7.0042 7.0042 7.0862 7.0862 7.1005 7.1005 7.1637 7.1637 7.3080 7.3080 7.7497 7.7497 8.0165 8.0165 8.1210 8.1210 8.6226 8.6226 11.3938 11.3938 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 0.9975 0.9975 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6310 ( 6421 PWs) bands (ev): -71.4174 -71.4174 -71.4157 -71.4157 -41.2153 -41.2153 -41.2136 -41.2136 -40.0541 -40.0541 -40.0504 -40.0504 -39.9690 -39.9690 -39.9672 -39.9672 -17.4276 -17.4276 -17.3391 -17.3391 -17.2808 -17.2808 -17.2517 -17.2517 -0.3981 -0.3981 -0.0571 -0.0571 0.0452 0.0452 0.2101 0.2101 0.3267 0.3267 0.7008 0.7008 0.8944 0.8944 0.9727 0.9727 1.5029 1.5029 1.7154 1.7154 1.7339 1.7339 1.8992 1.8992 6.8137 6.8137 7.0184 7.0184 7.0457 7.0457 7.1796 7.1796 7.2392 7.2392 7.3157 7.3157 7.6294 7.6294 7.9704 7.9704 8.1270 8.1270 8.5668 8.5668 12.9262 12.9262 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 0.9919 0.9919 0.6041 0.6041 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6415 PWs) bands (ev): -71.4185 -71.4185 -71.4172 -71.4172 -41.2099 -41.2099 -41.2083 -41.2083 -40.0483 -40.0483 -40.0469 -40.0469 -39.9595 -39.9595 -39.9592 -39.9592 -17.5848 -17.5848 -17.4628 -17.4628 -17.2360 -17.2360 -17.2276 -17.2276 -0.6457 -0.6457 -0.3685 -0.3685 0.6146 0.6146 0.6277 0.6277 0.6780 0.6780 0.7506 0.7506 1.1460 1.1460 1.1582 1.1582 1.3514 1.3514 1.3863 1.3863 1.9354 1.9354 2.0799 2.0799 6.8419 6.8419 6.9152 6.9152 7.0239 7.0239 7.0927 7.0927 7.1506 7.1506 7.2927 7.2927 7.8697 7.8697 8.2668 8.2668 8.3766 8.3766 8.4371 8.4371 10.8917 10.8917 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 0.9990 0.9990 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2103 ( 6411 PWs) bands (ev): -71.4176 -71.4176 -71.4167 -71.4167 -41.2109 -41.2109 -41.2093 -41.2093 -40.0494 -40.0494 -40.0473 -40.0473 -39.9617 -39.9617 -39.9609 -39.9609 -17.5527 -17.5527 -17.4411 -17.4411 -17.2407 -17.2407 -17.2349 -17.2349 -0.5783 -0.5783 -0.3108 -0.3108 0.3789 0.3789 0.4626 0.4626 0.7413 0.7413 0.8342 0.8342 1.0387 1.0387 1.1163 1.1163 1.2163 1.2163 1.5701 1.5701 1.9303 1.9303 2.0694 2.0694 6.9152 6.9152 6.9726 6.9726 7.0057 7.0057 7.0717 7.0717 7.1641 7.1641 7.2766 7.2766 7.9196 7.9196 8.1068 8.1068 8.3170 8.3170 8.4209 8.4209 11.2760 11.2760 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 0.9974 0.9974 0.0890 0.0890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4207 ( 6420 PWs) bands (ev): -71.4180 -71.4180 -71.4162 -71.4162 -41.2133 -41.2133 -41.2117 -41.2117 -40.0520 -40.0520 -40.0487 -40.0487 -39.9661 -39.9661 -39.9645 -39.9645 -17.4740 -17.4740 -17.3911 -17.3911 -17.2571 -17.2571 -17.2525 -17.2525 -0.4543 -0.4543 -0.2248 -0.2248 0.1813 0.1813 0.1969 0.1969 0.5753 0.5753 0.6747 0.6747 0.9523 0.9523 1.0393 1.0393 1.4236 1.4236 1.6770 1.6770 1.9039 1.9039 2.0373 2.0373 6.8620 6.8620 6.9619 6.9619 7.0861 7.0861 7.1267 7.1267 7.2019 7.2019 7.2694 7.2694 7.7748 7.7748 7.9191 7.9191 8.2848 8.2848 8.5093 8.5093 12.2422 12.2422 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 0.9998 0.9998 0.9597 0.9597 0.1428 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6310 ( 6423 PWs) bands (ev): -71.4169 -71.4169 -71.4167 -71.4167 -41.2153 -41.2153 -41.2135 -41.2135 -40.0544 -40.0544 -40.0502 -40.0502 -39.9692 -39.9692 -39.9671 -39.9671 -17.3915 -17.3915 -17.3494 -17.3494 -17.2895 -17.2895 -17.2676 -17.2676 -0.4423 -0.4423 -0.2980 -0.2980 0.0535 0.0535 0.1434 0.1434 0.5678 0.5678 0.6966 0.6966 0.8157 0.8157 0.8859 0.8859 1.6502 1.6502 1.7180 1.7180 1.8814 1.8814 1.9691 1.9691 6.7923 6.7923 6.8771 6.8771 7.1380 7.1380 7.1842 7.1842 7.2559 7.2559 7.3016 7.3016 7.6378 7.6378 7.7882 7.7882 8.3741 8.3741 8.5744 8.5744 13.5589 13.5589 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 0.9996 0.9996 0.9887 0.9887 0.3097 0.3097 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6430 PWs) bands (ev): -71.4197 -71.4197 -71.4182 -71.4182 -41.2094 -41.2094 -41.2088 -41.2088 -40.0480 -40.0480 -40.0474 -40.0474 -39.9594 -39.9594 -39.9593 -39.9593 -17.5334 -17.5334 -17.4837 -17.4837 -17.2508 -17.2508 -17.2441 -17.2441 -0.6741 -0.6741 -0.5662 -0.5662 0.6172 0.6172 0.6239 0.6239 0.7769 0.7769 0.8318 0.8318 1.2179 1.2179 1.2949 1.2949 1.4351 1.4351 1.5569 1.5569 1.7636 1.7636 1.9000 1.9000 6.7692 6.7692 6.8256 6.8256 6.9893 6.9893 7.0312 7.0312 7.1962 7.1962 7.2495 7.2495 7.8945 7.8945 8.0400 8.0400 8.4335 8.4335 8.4684 8.4684 11.8394 11.8394 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 0.9730 0.9730 0.4172 0.4172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2103 ( 6410 PWs) bands (ev): -71.4173 -71.4173 -71.4169 -71.4169 -41.2105 -41.2105 -41.2098 -41.2098 -40.0489 -40.0489 -40.0479 -40.0479 -39.9615 -39.9615 -39.9610 -39.9610 -17.5063 -17.5063 -17.4610 -17.4610 -17.2536 -17.2536 -17.2486 -17.2486 -0.6296 -0.6296 -0.5250 -0.5250 0.3335 0.3335 0.3661 0.3661 0.9724 0.9724 1.0356 1.0356 1.1033 1.1033 1.1830 1.1830 1.4308 1.4308 1.5958 1.5958 1.7802 1.7802 1.8969 1.8969 6.8583 6.8583 6.9116 6.9116 6.9954 6.9954 7.0472 7.0472 7.1668 7.1668 7.2159 7.2159 7.9741 7.9741 8.0769 8.0769 8.3292 8.3292 8.3461 8.3461 12.1576 12.1576 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 0.9968 0.9968 0.8948 0.8948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4207 ( 6417 PWs) bands (ev): -71.4171 -71.4171 -71.4165 -71.4165 -41.2129 -41.2129 -41.2121 -41.2121 -40.0512 -40.0512 -40.0495 -40.0495 -39.9657 -39.9657 -39.9649 -39.9649 -17.4425 -17.4425 -17.4098 -17.4098 -17.2609 -17.2609 -17.2600 -17.2600 -0.5681 -0.5681 -0.4796 -0.4796 0.1261 0.1261 0.1297 0.1297 0.7558 0.7558 0.7708 0.7708 1.0781 1.0781 1.1578 1.1578 1.5883 1.5883 1.7606 1.7606 1.8205 1.8205 1.9495 1.9495 6.9371 6.9371 7.0109 7.0109 7.0549 7.0549 7.0794 7.0794 7.1266 7.1266 7.1891 7.1891 7.9259 7.9259 8.0912 8.0912 8.1350 8.1350 8.3203 8.3203 12.9809 12.9809 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 0.9998 0.9998 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6310 ( 6422 PWs) bands (ev): -71.4171 -71.4171 -71.4168 -71.4168 -41.2149 -41.2149 -41.2140 -41.2140 -40.0534 -40.0534 -40.0512 -40.0512 -39.9687 -39.9687 -39.9676 -39.9676 -17.3853 -17.3853 -17.3690 -17.3690 -17.2758 -17.2758 -17.2653 -17.2653 -0.5854 -0.5854 -0.5206 -0.5206 0.0375 0.0375 0.0717 0.0717 0.6510 0.6510 0.6885 0.6885 0.8858 0.8858 0.9814 0.9814 1.8089 1.8089 1.8652 1.8652 1.9142 1.9142 1.9889 1.9889 6.8796 6.8796 6.9797 6.9797 7.0727 7.0727 7.1793 7.1793 7.2162 7.2162 7.2287 7.2287 7.7710 7.7710 7.9511 7.9511 8.1743 8.1743 8.3786 8.3786 14.1079 14.1079 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 0.9921 0.9921 0.8925 0.8925 0.7684 0.7684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2450 ev ! total energy = -604.49518929 Ry Harris-Foulkes estimate = -604.49518929 Ry estimated scf accuracy < 7.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -360.81969903 Ry hartree contribution = 204.14822305 Ry xc contribution = -83.55856811 Ry ewald contribution = -364.26435623 Ry smearing contrib. (-TS) = -0.00078897 Ry convergence has been achieved in 12 iterations Writing output data file MnF2.save init_run : 1.00s CPU 1.09s WALL ( 1 calls) electrons : 37.82s CPU 38.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.94s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.02s CPU 33.69s WALL ( 12 calls) sum_band : 4.46s CPU 4.52s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.30s CPU 0.28s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 600 calls) cegterg : 30.86s CPU 31.34s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.12s WALL ( 288 calls) addusdens : 0.04s CPU 0.04s WALL ( 12 calls) Called by *egterg: h_psi : 20.85s CPU 21.16s WALL ( 936 calls) s_psi : 0.68s CPU 0.71s WALL ( 936 calls) g_psi : 0.08s CPU 0.06s WALL ( 624 calls) cdiaghg : 6.24s CPU 6.32s WALL ( 912 calls) cegterg:over : 1.36s CPU 1.37s WALL ( 624 calls) cegterg:upda : 0.91s CPU 0.96s WALL ( 624 calls) cegterg:last : 0.46s CPU 0.46s WALL ( 288 calls) cdiaghg:chol : 0.38s CPU 0.37s WALL ( 912 calls) cdiaghg:inve : 0.20s CPU 0.22s WALL ( 912 calls) cdiaghg:para : 0.38s CPU 0.40s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 18.13s CPU 18.38s WALL ( 936 calls) h_psi:vnl : 2.60s CPU 2.69s WALL ( 936 calls) add_vuspsi : 1.32s CPU 1.29s WALL ( 936 calls) General routines calbec : 1.74s CPU 1.88s WALL ( 1224 calls) fft : 0.04s CPU 0.05s WALL ( 243 calls) fftw : 20.78s CPU 21.00s WALL ( 235352 calls) Parallel routines fft_scatter : 8.43s CPU 8.72s WALL ( 235595 calls) PWSCF : 41.19s CPU 43.03s WALL This run was terminated on: 17:57:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=