Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:51 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 B.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 65 17 1913 1868 265 Max 66 66 18 1916 1879 270 Sum 4749 4709 1281 137911 134831 19247 bravais-lattice index = 14 lattice parameter (alat) = 13.5739 a.u. unit-cell volume = 1394.4751 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 13.573902 celldm(2)= 1.000000 celldm(3)= 0.557566 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 0.557566 ) 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 1.793508 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( -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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 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 = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3587016), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7174032), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3587016), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.7174032), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.3587016), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.7174032), wk = 0.0888889 k( 10) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( -0.3333333 0.3333333 -0.3587016), wk = 0.0888889 k( 12) = ( -0.3333333 0.3333333 -0.7174032), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 10) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( -0.3333333 0.3333333 -0.2000000), wk = 0.0888889 k( 12) = ( -0.3333333 0.3333333 -0.4000000), wk = 0.0888889 Dense grid: 137911 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 134831 G-vectors FFT dimensions: ( 80, 80, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 480, 172) NL pseudopotentials 1.41 Mb ( 240, 384) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1916) G-vector shells 0.01 Mb ( 926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 480, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.02 Mb ( 384, 2, 172) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 143.99358, renormalised to 144.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 18.9 secs total energy = -1682.90841958 Ry Harris-Foulkes estimate = -1691.27350478 Ry estimated scf accuracy < 10.28638496 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-03, avg # of iterations = 4.1 total cpu time spent up to now is 37.9 secs total energy = -1674.62900018 Ry Harris-Foulkes estimate = -1706.06858963 Ry estimated scf accuracy < 119.57682730 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-03, avg # of iterations = 3.8 total cpu time spent up to now is 53.6 secs total energy = -1689.08338477 Ry Harris-Foulkes estimate = -1689.34342380 Ry estimated scf accuracy < 0.90180941 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.3 total cpu time spent up to now is 64.4 secs total energy = -1689.16681912 Ry Harris-Foulkes estimate = -1689.20213250 Ry estimated scf accuracy < 0.10090169 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-05, avg # of iterations = 4.4 total cpu time spent up to now is 78.3 secs total energy = -1689.13946879 Ry Harris-Foulkes estimate = -1689.23725489 Ry estimated scf accuracy < 1.35675623 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-05, avg # of iterations = 3.3 total cpu time spent up to now is 89.1 secs total energy = -1689.19137040 Ry Harris-Foulkes estimate = -1689.19515789 Ry estimated scf accuracy < 0.03997532 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.5 total cpu time spent up to now is 97.9 secs total energy = -1689.19293202 Ry Harris-Foulkes estimate = -1689.19322277 Ry estimated scf accuracy < 0.00105133 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-07, avg # of iterations = 4.8 total cpu time spent up to now is 113.7 secs total energy = -1689.19340487 Ry Harris-Foulkes estimate = -1689.19350859 Ry estimated scf accuracy < 0.00055338 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 2.2 total cpu time spent up to now is 123.2 secs total energy = -1689.19340210 Ry Harris-Foulkes estimate = -1689.19344578 Ry estimated scf accuracy < 0.00017600 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 134.3 secs total energy = -1689.19342583 Ry Harris-Foulkes estimate = -1689.19342660 Ry estimated scf accuracy < 0.00000228 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.4 total cpu time spent up to now is 148.3 secs total energy = -1689.19342683 Ry Harris-Foulkes estimate = -1689.19342691 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.4 total cpu time spent up to now is 159.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16829 PWs) bands (ev): -69.2224 -69.2224 -69.2135 -69.2135 -69.1773 -69.1773 -69.1738 -69.1738 -69.1734 -69.1734 -69.1724 -69.1724 -69.1659 -69.1659 -69.1645 -69.1645 -38.9938 -38.9938 -38.9814 -38.9814 -38.9784 -38.9784 -38.9702 -38.9702 -38.9636 -38.9636 -38.9595 -38.9595 -38.8772 -38.8772 -38.8585 -38.8585 -37.8627 -37.8627 -37.8303 -37.8303 -37.8260 -37.8260 -37.8041 -37.8041 -37.7948 -37.7948 -37.7861 -37.7861 -37.7429 -37.7429 -37.7155 -37.7155 -37.7151 -37.7151 -37.7139 -37.7139 -37.6776 -37.6776 -37.6575 -37.6575 -37.6569 -37.6569 -37.6564 -37.6564 -37.6381 -37.6381 -37.6312 -37.6312 -0.5189 -0.5189 0.7289 0.7289 0.7394 0.7394 1.4338 1.4338 1.9753 1.9753 3.6235 3.6235 3.6249 3.6249 4.0073 4.0073 5.5414 5.5414 5.7089 5.7089 6.0935 6.0935 6.0947 6.0947 6.4808 6.4808 6.5059 6.5059 6.6933 6.6933 6.7249 6.7249 6.7816 6.7816 6.8116 6.8116 7.2021 7.2021 7.2069 7.2069 7.3416 7.3416 7.4137 7.4137 7.4210 7.4210 7.7765 7.7765 7.8678 7.8678 7.9110 7.9110 8.0249 8.0249 8.1635 8.1635 8.2104 8.2104 8.3001 8.3001 8.3037 8.3037 8.3094 8.3094 8.3878 8.3878 8.4151 8.4151 8.4402 8.4402 8.4631 8.4631 9.2450 9.2450 9.3033 9.3033 9.4182 9.4182 9.4353 9.4353 9.4660 9.4660 9.6457 9.6457 9.7318 9.7318 9.8058 9.8058 9.9659 9.9659 9.9975 9.9975 10.2451 10.2451 10.4961 10.4961 10.5103 10.5103 11.1240 11.1240 11.1399 11.1399 11.6147 11.6147 12.0661 12.0661 12.0797 12.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8566 0.8566 0.6308 0.6308 0.1517 0.1517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3587 ( 16857 PWs) bands (ev): -69.2180 -69.2180 -69.2084 -69.2084 -69.1813 -69.1813 -69.1775 -69.1775 -69.1761 -69.1761 -69.1741 -69.1741 -69.1675 -69.1675 -69.1661 -69.1661 -38.9933 -38.9933 -38.9825 -38.9825 -38.9716 -38.9716 -38.9703 -38.9703 -38.9608 -38.9608 -38.9543 -38.9543 -38.8879 -38.8879 -38.8696 -38.8696 -37.8617 -37.8617 -37.8351 -37.8351 -37.8324 -37.8324 -37.8143 -37.8143 -37.7773 -37.7773 -37.7688 -37.7688 -37.7374 -37.7374 -37.7275 -37.7275 -37.7170 -37.7170 -37.7099 -37.7099 -37.6765 -37.6765 -37.6670 -37.6670 -37.6595 -37.6595 -37.6491 -37.6491 -37.6386 -37.6386 -37.6322 -37.6322 -0.1941 -0.1941 0.9344 0.9344 0.9435 0.9435 1.4941 1.4941 2.3505 2.3505 3.8958 3.8958 3.8970 3.8970 4.1053 4.1053 4.8189 4.8189 5.5186 5.5186 5.7833 5.7833 5.7853 5.7853 6.5494 6.5494 6.5644 6.5644 6.5953 6.5953 6.6339 6.6339 6.7609 6.7609 6.8059 6.8059 6.8090 6.8090 7.0842 7.0842 7.3198 7.3198 7.3307 7.3307 7.3984 7.3984 7.6181 7.6181 7.6304 7.6304 7.6521 7.6521 7.8559 7.8559 7.9476 7.9476 7.9535 7.9535 7.9995 7.9995 8.6219 8.6219 8.7077 8.7077 8.7176 8.7176 8.7682 8.7682 8.7716 8.7716 8.8852 8.8852 8.9026 8.9026 9.1683 9.1683 9.2626 9.2626 9.2806 9.2806 9.3020 9.3020 9.3263 9.3263 9.7665 9.7665 9.8166 9.8166 9.9344 9.9344 9.9766 9.9766 10.0875 10.0875 10.1926 10.1926 10.8226 10.8226 10.9544 10.9544 10.9610 10.9610 11.5866 11.5866 11.6249 11.6249 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7174 ( 16878 PWs) bands (ev): -69.2089 -69.2089 -69.2009 -69.2009 -69.1931 -69.1931 -69.1857 -69.1857 -69.1757 -69.1757 -69.1743 -69.1743 -69.1680 -69.1680 -69.1666 -69.1666 -38.9911 -38.9911 -38.9871 -38.9871 -38.9695 -38.9695 -38.9667 -38.9667 -38.9457 -38.9457 -38.9298 -38.9298 -38.9148 -38.9148 -38.8976 -38.8976 -37.8564 -37.8564 -37.8464 -37.8464 -37.8317 -37.8317 -37.8245 -37.8245 -37.7533 -37.7533 -37.7481 -37.7481 -37.7372 -37.7372 -37.7293 -37.7293 -37.7224 -37.7224 -37.7004 -37.7004 -37.6972 -37.6972 -37.6767 -37.6767 -37.6525 -37.6525 -37.6406 -37.6406 -37.6400 -37.6400 -37.6382 -37.6382 0.6481 0.6481 1.3511 1.3511 1.3553 1.3553 1.4065 1.4065 3.3872 3.3872 3.9475 3.9475 4.0609 4.0609 4.3386 4.3386 4.3397 4.3397 4.7167 4.7167 5.4023 5.4023 5.4062 5.4062 6.1113 6.1113 6.1234 6.1234 6.2884 6.2884 6.5127 6.5127 6.5165 6.5165 6.7577 6.7577 6.7870 6.7870 6.8202 6.8202 7.0113 7.0113 7.3193 7.3193 7.4184 7.4184 7.4212 7.4212 7.5088 7.5088 7.7603 7.7603 7.7688 7.7688 7.8278 7.8278 7.9070 7.9070 7.9896 7.9896 8.1488 8.1488 8.1923 8.1923 8.5499 8.5499 8.5601 8.5601 8.9605 8.9605 9.0577 9.0577 9.1760 9.1760 9.3605 9.3605 9.3776 9.3776 9.5820 9.5820 9.7144 9.7144 9.7890 9.7890 9.8126 9.8126 9.8307 9.8307 9.8322 9.8322 10.0418 10.0418 10.2469 10.2469 10.2539 10.2539 10.4988 10.4988 10.5161 10.5161 10.9869 10.9869 11.0049 11.0049 11.1958 11.1958 11.3086 11.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16824 PWs) bands (ev): -69.2180 -69.2180 -69.2167 -69.2167 -69.1786 -69.1786 -69.1771 -69.1771 -69.1719 -69.1719 -69.1696 -69.1696 -69.1666 -69.1666 -69.1651 -69.1651 -38.9900 -38.9900 -38.9831 -38.9831 -38.9775 -38.9775 -38.9723 -38.9723 -38.9635 -38.9635 -38.9621 -38.9621 -38.8718 -38.8718 -38.8625 -38.8625 -37.8565 -37.8565 -37.8415 -37.8415 -37.8195 -37.8195 -37.8073 -37.8073 -37.7939 -37.7939 -37.7914 -37.7914 -37.7329 -37.7329 -37.7203 -37.7203 -37.7137 -37.7137 -37.7129 -37.7129 -37.6732 -37.6732 -37.6628 -37.6628 -37.6570 -37.6570 -37.6564 -37.6564 -37.6365 -37.6365 -37.6331 -37.6331 -0.3065 -0.3065 0.2566 0.2566 0.8800 0.8800 1.2222 1.2222 2.5285 2.5285 3.2883 3.2883 3.7648 3.7648 3.9499 3.9499 5.6516 5.6516 5.7849 5.7849 5.8953 5.8953 5.9698 5.9698 6.5035 6.5035 6.6542 6.6542 6.6954 6.6954 6.7056 6.7056 6.7299 6.7299 6.9920 6.9920 7.0132 7.0132 7.2753 7.2753 7.2853 7.2853 7.4509 7.4509 7.4885 7.4885 7.5619 7.5619 7.8455 7.8455 7.9067 7.9067 7.9327 7.9327 8.0926 8.0926 8.1263 8.1263 8.1785 8.1785 8.3982 8.3982 8.4053 8.4053 8.4376 8.4376 8.4713 8.4713 8.7676 8.7676 8.9062 8.9062 9.2692 9.2692 9.3261 9.3261 9.3370 9.3370 9.3981 9.3981 9.4740 9.4740 9.6693 9.6693 9.7211 9.7211 9.8252 9.8252 9.9535 9.9535 9.9877 9.9877 10.0499 10.0499 10.3998 10.3998 10.4863 10.4863 10.5174 10.5174 11.7061 11.7061 12.0004 12.0004 12.1275 12.1275 12.1338 12.1338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9632 0.9632 0.0901 0.0901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3587 ( 16848 PWs) bands (ev): -69.2140 -69.2140 -69.2114 -69.2114 -69.1828 -69.1828 -69.1796 -69.1796 -69.1737 -69.1737 -69.1712 -69.1712 -69.1684 -69.1684 -69.1669 -69.1669 -38.9892 -38.9892 -38.9801 -38.9801 -38.9788 -38.9788 -38.9711 -38.9711 -38.9594 -38.9594 -38.9557 -38.9557 -38.8825 -38.8825 -38.8735 -38.8735 -37.8565 -37.8565 -37.8431 -37.8431 -37.8286 -37.8286 -37.8174 -37.8174 -37.7764 -37.7764 -37.7732 -37.7732 -37.7296 -37.7296 -37.7223 -37.7223 -37.7199 -37.7199 -37.7134 -37.7134 -37.6730 -37.6730 -37.6661 -37.6661 -37.6609 -37.6609 -37.6534 -37.6534 -37.6365 -37.6365 -37.6335 -37.6335 0.0069 0.0069 0.5285 0.5285 1.0626 1.0626 1.3379 1.3379 2.8225 2.8225 3.5321 3.5321 3.9374 3.9374 4.0626 4.0626 5.0686 5.0686 5.5086 5.5086 5.6405 5.6405 5.8425 5.8425 6.3867 6.3867 6.4197 6.4197 6.4815 6.4815 6.5030 6.5030 6.8210 6.8210 6.9494 6.9494 7.0750 7.0750 7.1954 7.1954 7.2130 7.2130 7.3087 7.3087 7.4099 7.4099 7.5590 7.5590 7.6999 7.6999 7.8011 7.8011 7.8304 7.8304 7.9183 7.9183 7.9775 7.9775 8.1550 8.1550 8.4211 8.4211 8.5823 8.5823 8.7133 8.7133 8.7559 8.7559 8.8685 8.8685 8.9429 8.9429 9.0720 9.0720 9.1930 9.1930 9.2429 9.2429 9.3056 9.3056 9.3928 9.3928 9.4315 9.4315 9.6696 9.6696 9.7556 9.7556 9.8772 9.8772 9.9917 9.9917 10.0232 10.0232 10.1015 10.1015 10.8684 10.8684 10.9902 10.9902 11.2876 11.2876 11.6648 11.6648 11.8581 11.8581 11.8842 11.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.6934 0.6934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.7174 ( 16876 PWs) bands (ev): -69.2059 -69.2059 -69.2011 -69.2011 -69.1920 -69.1920 -69.1895 -69.1895 -69.1741 -69.1741 -69.1723 -69.1723 -69.1697 -69.1697 -69.1684 -69.1684 -38.9870 -38.9870 -38.9827 -38.9827 -38.9769 -38.9769 -38.9727 -38.9727 -38.9399 -38.9399 -38.9326 -38.9326 -38.9094 -38.9094 -38.9010 -38.9010 -37.8541 -37.8541 -37.8434 -37.8434 -37.8379 -37.8379 -37.8255 -37.8255 -37.7530 -37.7530 -37.7508 -37.7508 -37.7349 -37.7349 -37.7314 -37.7314 -37.7151 -37.7151 -37.7034 -37.7034 -37.6927 -37.6927 -37.6810 -37.6810 -37.6494 -37.6494 -37.6435 -37.6435 -37.6401 -37.6401 -37.6389 -37.6389 0.7999 0.7999 1.1476 1.1476 1.3825 1.3825 1.4104 1.4104 3.5026 3.5026 3.7980 3.7980 3.8736 3.8736 4.0110 4.0110 4.6959 4.6959 5.1835 5.1835 5.2069 5.2069 5.6363 5.6363 5.8583 5.8583 5.9946 5.9946 6.1373 6.1373 6.2924 6.2924 6.6002 6.6002 6.7618 6.7618 6.9267 6.9267 7.0585 7.0585 7.1520 7.1520 7.2571 7.2571 7.4032 7.4032 7.4430 7.4430 7.5673 7.5673 7.6176 7.6176 7.6553 7.6553 7.8454 7.8454 7.9446 7.9446 8.1346 8.1346 8.1591 8.1591 8.1907 8.1907 8.5498 8.5498 8.6551 8.6551 8.9906 8.9906 9.0464 9.0464 9.1698 9.1698 9.3148 9.3148 9.3662 9.3662 9.4908 9.4908 9.5658 9.5658 9.6673 9.6673 9.7557 9.7557 9.7810 9.7810 10.1192 10.1192 10.1972 10.1972 10.2376 10.2376 10.2703 10.2703 10.6572 10.6572 10.6889 10.6889 10.9042 10.9042 10.9772 10.9772 11.2671 11.2671 11.3389 11.3389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0281 0.0281 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 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 = 0.3333 0.3333-0.0000 ( 16865 PWs) bands (ev): -69.2169 -69.2169 -69.2164 -69.2164 -69.1789 -69.1789 -69.1789 -69.1789 -69.1775 -69.1775 -69.1703 -69.1703 -69.1684 -69.1684 -69.1660 -69.1660 -38.9894 -38.9894 -38.9861 -38.9861 -38.9751 -38.9751 -38.9720 -38.9720 -38.9635 -38.9635 -38.9627 -38.9627 -38.8694 -38.8694 -38.8647 -38.8647 -37.8549 -37.8549 -37.8479 -37.8479 -37.8130 -37.8130 -37.8031 -37.8031 -37.7954 -37.7954 -37.7943 -37.7943 -37.7332 -37.7332 -37.7261 -37.7261 -37.7124 -37.7124 -37.7109 -37.7109 -37.6723 -37.6723 -37.6667 -37.6667 -37.6556 -37.6556 -37.6552 -37.6552 -37.6357 -37.6357 -37.6330 -37.6330 -0.1246 -0.1246 0.2422 0.2422 0.6974 0.6974 0.9723 0.9723 2.9247 2.9247 3.4184 3.4184 3.6320 3.6320 3.8525 3.8525 5.5722 5.5722 5.6861 5.6861 5.8962 5.8962 5.9796 5.9796 6.5385 6.5385 6.5842 6.5842 6.6786 6.6786 6.6829 6.6829 6.8527 6.8527 7.0804 7.0804 7.1899 7.1899 7.3087 7.3087 7.3284 7.3284 7.3692 7.3692 7.4658 7.4658 7.6010 7.6010 7.6322 7.6322 7.6850 7.6850 7.8687 7.8687 7.9254 7.9254 8.3631 8.3631 8.3953 8.3953 8.4145 8.4145 8.4241 8.4241 8.4518 8.4518 8.4656 8.4656 8.6433 8.6433 8.9192 8.9192 9.3169 9.3169 9.3335 9.3335 9.4254 9.4254 9.5147 9.5147 9.5470 9.5470 9.7119 9.7119 9.8150 9.8150 9.8471 9.8471 9.9470 9.9470 10.0324 10.0324 10.0453 10.0453 10.2603 10.2603 10.4754 10.4754 10.4951 10.4951 11.5965 11.5965 11.6910 11.6910 11.8414 11.8414 12.3217 12.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.7788 0.7788 0.0050 0.0050 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3587 ( 16834 PWs) bands (ev): -69.2133 -69.2133 -69.2108 -69.2108 -69.1809 -69.1809 -69.1797 -69.1797 -69.1751 -69.1751 -69.1703 -69.1703 -69.1678 -69.1678 -69.1674 -69.1674 -38.9894 -38.9894 -38.9856 -38.9856 -38.9735 -38.9735 -38.9667 -38.9667 -38.9615 -38.9615 -38.9578 -38.9578 -38.8801 -38.8801 -38.8756 -38.8756 -37.8559 -37.8559 -37.8499 -37.8499 -37.8218 -37.8218 -37.8143 -37.8143 -37.7763 -37.7763 -37.7749 -37.7749 -37.7318 -37.7318 -37.7258 -37.7258 -37.7173 -37.7173 -37.7136 -37.7136 -37.6727 -37.6727 -37.6682 -37.6682 -37.6580 -37.6580 -37.6536 -37.6536 -37.6358 -37.6358 -37.6338 -37.6338 0.1788 0.1788 0.5211 0.5211 0.9052 0.9052 1.1401 1.1401 3.1310 3.1310 3.5061 3.5061 3.9083 3.9083 4.0010 4.0010 5.1772 5.1772 5.4492 5.4492 5.7055 5.7055 5.7633 5.7633 6.1392 6.1392 6.2050 6.2050 6.5074 6.5074 6.5697 6.5697 6.9683 6.9683 7.1511 7.1511 7.1579 7.1579 7.2175 7.2175 7.2508 7.2508 7.3108 7.3108 7.4316 7.4316 7.5863 7.5863 7.6081 7.6081 7.6253 7.6253 7.9197 7.9197 8.0031 8.0031 8.1120 8.1120 8.1208 8.1208 8.3577 8.3577 8.4213 8.4213 8.7306 8.7306 8.7454 8.7454 8.8520 8.8520 8.8958 8.8958 9.0871 9.0871 9.1084 9.1084 9.3140 9.3140 9.4207 9.4207 9.4922 9.4922 9.5041 9.5041 9.7084 9.7084 9.8540 9.8540 9.8867 9.8867 9.9923 9.9923 10.0145 10.0145 10.0565 10.0565 10.9481 10.9481 11.0513 11.0513 11.3708 11.3708 11.5472 11.5472 11.7107 11.7107 11.7980 11.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8332 0.8332 0.0254 0.0254 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.7174 ( 16831 PWs) bands (ev): -69.2035 -69.2035 -69.2013 -69.2013 -69.1890 -69.1890 -69.1879 -69.1879 -69.1749 -69.1749 -69.1710 -69.1710 -69.1683 -69.1683 -69.1665 -69.1665 -38.9893 -38.9893 -38.9853 -38.9853 -38.9745 -38.9745 -38.9676 -38.9676 -38.9405 -38.9405 -38.9358 -38.9358 -38.9065 -38.9065 -38.9024 -38.9024 -37.8558 -37.8558 -37.8512 -37.8512 -37.8290 -37.8290 -37.8214 -37.8214 -37.7532 -37.7532 -37.7519 -37.7519 -37.7355 -37.7355 -37.7326 -37.7326 -37.7155 -37.7155 -37.7097 -37.7097 -37.6867 -37.6867 -37.6810 -37.6810 -37.6475 -37.6475 -37.6444 -37.6444 -37.6398 -37.6398 -37.6392 -37.6392 0.9200 0.9200 1.1327 1.1327 1.3292 1.3292 1.3825 1.3825 3.3247 3.3247 3.4092 3.4092 4.1683 4.1683 4.3200 4.3200 4.6700 4.6700 5.2262 5.2262 5.2729 5.2729 5.5344 5.5344 5.7091 5.7091 6.0307 6.0307 6.0881 6.0881 6.3454 6.3454 6.6184 6.6184 6.8305 6.8305 6.9840 6.9840 7.0600 7.0600 7.1189 7.1189 7.1230 7.1230 7.2717 7.2717 7.3700 7.3700 7.5837 7.5837 7.6663 7.6663 7.8700 7.8700 7.9613 7.9613 7.9943 7.9943 8.1264 8.1264 8.1375 8.1375 8.2640 8.2640 8.4706 8.4706 8.7124 8.7124 8.8078 8.8078 9.0907 9.0907 9.1713 9.1713 9.2772 9.2772 9.3612 9.3612 9.4218 9.4218 9.5682 9.5682 9.7900 9.7900 9.9263 9.9263 10.0264 10.0264 10.0967 10.0967 10.1398 10.1398 10.2817 10.2817 10.3024 10.3024 10.7481 10.7481 10.7625 10.7625 10.9945 10.9945 11.0434 11.0434 11.3311 11.3311 11.3836 11.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8208 0.8208 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 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 =-0.3333 0.3333 0.0000 ( 16865 PWs) bands (ev): -69.2167 -69.2167 -69.2167 -69.2167 -69.1791 -69.1791 -69.1788 -69.1788 -69.1761 -69.1761 -69.1716 -69.1716 -69.1696 -69.1696 -69.1646 -69.1646 -38.9896 -38.9896 -38.9859 -38.9859 -38.9750 -38.9750 -38.9720 -38.9720 -38.9633 -38.9633 -38.9629 -38.9629 -38.8694 -38.8694 -38.8648 -38.8648 -37.8550 -37.8550 -37.8477 -37.8477 -37.8129 -37.8129 -37.8032 -37.8032 -37.7955 -37.7955 -37.7943 -37.7943 -37.7332 -37.7332 -37.7261 -37.7261 -37.7124 -37.7124 -37.7109 -37.7109 -37.6722 -37.6722 -37.6667 -37.6667 -37.6556 -37.6556 -37.6552 -37.6552 -37.6356 -37.6356 -37.6331 -37.6331 -0.1246 -0.1246 0.2423 0.2423 0.6973 0.6973 0.9723 0.9723 2.9247 2.9247 3.4184 3.4184 3.6321 3.6321 3.8525 3.8525 5.5722 5.5722 5.6861 5.6861 5.8962 5.8962 5.9796 5.9796 6.5384 6.5384 6.5843 6.5843 6.6787 6.6787 6.6828 6.6828 6.8527 6.8527 7.0803 7.0803 7.1899 7.1899 7.3086 7.3086 7.3285 7.3285 7.3692 7.3692 7.4658 7.4658 7.6010 7.6010 7.6322 7.6322 7.6851 7.6851 7.8687 7.8687 7.9254 7.9254 8.3630 8.3630 8.3953 8.3953 8.4145 8.4145 8.4242 8.4242 8.4517 8.4517 8.4656 8.4656 8.6433 8.6433 8.9192 8.9192 9.3169 9.3169 9.3335 9.3335 9.4255 9.4255 9.5147 9.5147 9.5469 9.5469 9.7119 9.7119 9.8150 9.8150 9.8471 9.8471 9.9470 9.9470 10.0324 10.0324 10.0452 10.0452 10.2603 10.2603 10.4754 10.4754 10.4951 10.4951 11.5965 11.5965 11.6910 11.6910 11.8415 11.8415 12.3217 12.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.7783 0.7783 0.0050 0.0050 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.3587 ( 16834 PWs) bands (ev): -69.2131 -69.2131 -69.2110 -69.2110 -69.1812 -69.1812 -69.1795 -69.1795 -69.1737 -69.1737 -69.1716 -69.1716 -69.1691 -69.1691 -69.1660 -69.1660 -38.9896 -38.9896 -38.9853 -38.9853 -38.9733 -38.9733 -38.9669 -38.9669 -38.9617 -38.9617 -38.9577 -38.9577 -38.8801 -38.8801 -38.8756 -38.8756 -37.8561 -37.8561 -37.8497 -37.8497 -37.8216 -37.8216 -37.8145 -37.8145 -37.7762 -37.7762 -37.7750 -37.7750 -37.7318 -37.7318 -37.7257 -37.7257 -37.7172 -37.7172 -37.7137 -37.7137 -37.6727 -37.6727 -37.6682 -37.6682 -37.6580 -37.6580 -37.6537 -37.6537 -37.6357 -37.6357 -37.6338 -37.6338 0.1788 0.1788 0.5211 0.5211 0.9051 0.9051 1.1401 1.1401 3.1311 3.1311 3.5060 3.5060 3.9083 3.9083 4.0010 4.0010 5.1772 5.1772 5.4493 5.4493 5.7054 5.7054 5.7633 5.7633 6.1392 6.1392 6.2050 6.2050 6.5074 6.5074 6.5697 6.5697 6.9683 6.9683 7.1511 7.1511 7.1579 7.1579 7.2175 7.2175 7.2508 7.2508 7.3108 7.3108 7.4316 7.4316 7.5862 7.5862 7.6082 7.6082 7.6253 7.6253 7.9197 7.9197 8.0031 8.0031 8.1121 8.1121 8.1208 8.1208 8.3576 8.3576 8.4213 8.4213 8.7305 8.7305 8.7454 8.7454 8.8520 8.8520 8.8958 8.8958 9.0871 9.0871 9.1084 9.1084 9.3140 9.3140 9.4207 9.4207 9.4921 9.4921 9.5041 9.5041 9.7085 9.7085 9.8540 9.8540 9.8866 9.8866 9.9923 9.9923 10.0145 10.0145 10.0565 10.0565 10.9480 10.9480 11.0513 11.0513 11.3708 11.3708 11.5471 11.5471 11.7107 11.7107 11.7979 11.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8328 0.8328 0.0255 0.0255 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.7174 ( 16831 PWs) bands (ev): -69.2029 -69.2029 -69.2018 -69.2018 -69.1895 -69.1895 -69.1875 -69.1875 -69.1735 -69.1735 -69.1724 -69.1724 -69.1697 -69.1697 -69.1651 -69.1651 -38.9895 -38.9895 -38.9850 -38.9850 -38.9742 -38.9742 -38.9679 -38.9679 -38.9406 -38.9406 -38.9358 -38.9358 -38.9065 -38.9065 -38.9025 -38.9025 -37.8561 -37.8561 -37.8509 -37.8509 -37.8288 -37.8288 -37.8216 -37.8216 -37.7532 -37.7532 -37.7520 -37.7520 -37.7356 -37.7356 -37.7326 -37.7326 -37.7156 -37.7156 -37.7096 -37.7096 -37.6865 -37.6865 -37.6812 -37.6812 -37.6475 -37.6475 -37.6444 -37.6444 -37.6398 -37.6398 -37.6392 -37.6392 0.9200 0.9200 1.1328 1.1328 1.3291 1.3291 1.3825 1.3825 3.3247 3.3247 3.4092 3.4092 4.1684 4.1684 4.3200 4.3200 4.6700 4.6700 5.2262 5.2262 5.2729 5.2729 5.5344 5.5344 5.7091 5.7091 6.0307 6.0307 6.0881 6.0881 6.3454 6.3454 6.6184 6.6184 6.8305 6.8305 6.9840 6.9840 7.0600 7.0600 7.1189 7.1189 7.1230 7.1230 7.2718 7.2718 7.3701 7.3701 7.5837 7.5837 7.6664 7.6664 7.8701 7.8701 7.9612 7.9612 7.9943 7.9943 8.1264 8.1264 8.1374 8.1374 8.2640 8.2640 8.4706 8.4706 8.7124 8.7124 8.8078 8.8078 9.0907 9.0907 9.1713 9.1713 9.2772 9.2772 9.3611 9.3611 9.4219 9.4219 9.5682 9.5682 9.7900 9.7900 9.9263 9.9263 10.0264 10.0264 10.0967 10.0967 10.1397 10.1397 10.2817 10.2817 10.3024 10.3024 10.7481 10.7481 10.7625 10.7625 10.9945 10.9945 11.0434 11.0434 11.3311 11.3311 11.3836 11.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8203 0.8203 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 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 the Fermi energy is 9.4426 ev ! total energy = -1689.19342687 Ry Harris-Foulkes estimate = -1689.19342688 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1281.93961195 Ry hartree contribution = 681.20664930 Ry xc contribution = -203.69111406 Ry ewald contribution = -884.76838013 Ry smearing contrib. (-TS) = -0.00097003 Ry convergence has been achieved in 12 iterations Writing output data file MnB.save init_run : 4.44s CPU 4.61s WALL ( 1 calls) electrons : 152.96s CPU 154.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.18s CPU 4.33s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 136.07s CPU 137.45s WALL ( 12 calls) sum_band : 15.74s CPU 15.89s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 1.00s CPU 1.01s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 300 calls) cegterg : 131.62s CPU 132.91s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.22s WALL ( 144 calls) addusdens : 0.06s CPU 0.07s WALL ( 12 calls) Called by *egterg: h_psi : 83.54s CPU 84.64s WALL ( 635 calls) s_psi : 5.96s CPU 5.91s WALL ( 635 calls) g_psi : 0.14s CPU 0.13s WALL ( 479 calls) cdiaghg : 29.07s CPU 29.17s WALL ( 623 calls) cegterg:over : 6.96s CPU 6.94s WALL ( 479 calls) cegterg:upda : 4.62s CPU 4.65s WALL ( 479 calls) cegterg:last : 1.85s CPU 1.86s WALL ( 144 calls) cdiaghg:chol : 1.53s CPU 1.53s WALL ( 623 calls) cdiaghg:inve : 1.20s CPU 1.18s WALL ( 623 calls) cdiaghg:para : 2.28s CPU 2.34s WALL ( 1246 calls) Called by h_psi: h_psi:vloc : 67.61s CPU 68.60s WALL ( 635 calls) h_psi:vnl : 15.72s CPU 15.82s WALL ( 635 calls) add_vuspsi : 7.84s CPU 7.86s WALL ( 635 calls) General routines calbec : 10.60s CPU 10.70s WALL ( 779 calls) fft : 0.18s CPU 0.19s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 76.60s CPU 77.74s WALL ( 326720 calls) interpolate : 0.10s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 42.85s CPU 43.54s WALL ( 327207 calls) PWSCF : 2m43.77s CPU 2m47.38s WALL This run was terminated on: 4:17:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=