Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 8:11 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 36 25 7 3462 2013 283 Max 37 26 8 3479 2048 299 Sum 2617 1861 505 249679 146427 21039 bravais-lattice index = 14 lattice parameter (alat) = 8.5038 a.u. unit-cell volume = 1514.1235 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.503767 celldm(2)= 1.000000 celldm(3)= 2.462222 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.462222 ) 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 0.406137 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Bi 15.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1353791), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1353791), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1353791), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1353791), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1353791), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1353791), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 249679 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 146427 G-vectors FFT dimensions: ( 50, 50, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 542, 132) NL pseudopotentials 1.12 Mb ( 271, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3473) G-vector shells 0.01 Mb ( 1755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 542, 528) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 1.10 Mb ( 272, 2, 132) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 109.98582, renormalised to 110.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 72.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 17.4 secs total energy = -1178.15685417 Ry Harris-Foulkes estimate = -1179.11457613 Ry estimated scf accuracy < 1.15636253 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 7.3 total cpu time spent up to now is 32.3 secs total energy = -1173.60563251 Ry Harris-Foulkes estimate = -1187.08275137 Ry estimated scf accuracy < 141.96840353 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 11.7 total cpu time spent up to now is 48.9 secs total energy = -1178.67349593 Ry Harris-Foulkes estimate = -1179.12564248 Ry estimated scf accuracy < 2.72197823 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.8 total cpu time spent up to now is 55.9 secs total energy = -1178.93423689 Ry Harris-Foulkes estimate = -1179.07729487 Ry estimated scf accuracy < 1.67575420 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 1.1 total cpu time spent up to now is 62.0 secs total energy = -1178.96913272 Ry Harris-Foulkes estimate = -1178.98222412 Ry estimated scf accuracy < 0.11557182 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 5.8 total cpu time spent up to now is 71.0 secs total energy = -1178.98283000 Ry Harris-Foulkes estimate = -1178.98836115 Ry estimated scf accuracy < 0.12953682 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.1 secs total energy = -1178.98432935 Ry Harris-Foulkes estimate = -1178.98534687 Ry estimated scf accuracy < 0.00445000 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 8.3 total cpu time spent up to now is 88.8 secs total energy = -1178.98507776 Ry Harris-Foulkes estimate = -1178.98510328 Ry estimated scf accuracy < 0.00031066 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.1 total cpu time spent up to now is 95.5 secs total energy = -1178.98509427 Ry Harris-Foulkes estimate = -1178.98511043 Ry estimated scf accuracy < 0.00015675 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.0 total cpu time spent up to now is 101.6 secs total energy = -1178.98510332 Ry Harris-Foulkes estimate = -1178.98510400 Ry estimated scf accuracy < 0.00000840 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 4.4 total cpu time spent up to now is 110.9 secs total energy = -1178.98510512 Ry Harris-Foulkes estimate = -1178.98510542 Ry estimated scf accuracy < 0.00000264 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 116.9 secs total energy = -1178.98510521 Ry Harris-Foulkes estimate = -1178.98510528 Ry estimated scf accuracy < 0.00000125 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.2 total cpu time spent up to now is 123.1 secs total energy = -1178.98510524 Ry Harris-Foulkes estimate = -1178.98510524 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.8 total cpu time spent up to now is 134.1 secs total energy = -1178.98510527 Ry Harris-Foulkes estimate = -1178.98510527 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 1.0 total cpu time spent up to now is 140.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18299 PWs) bands (ev): -68.2668 -68.2668 -68.2633 -68.2633 -38.0513 -38.0513 -38.0350 -38.0350 -36.8863 -36.8863 -36.8583 -36.8583 -36.8044 -36.8044 -36.8000 -36.8000 -31.4734 -31.4734 -31.4734 -31.4734 -13.9175 -13.9175 -13.8300 -13.8300 -13.7949 -13.7949 -13.7825 -13.7825 -13.7081 -13.7081 -13.7078 -13.7078 -13.6948 -13.6948 -13.6942 -13.6942 -12.7401 -12.7401 -12.7357 -12.7357 -12.3690 -12.3690 -12.3656 -12.3656 -12.3490 -12.3490 -12.3423 -12.3423 -11.0217 -11.0217 -10.9399 -10.9399 -10.8498 -10.8498 -10.7555 -10.7555 -10.7529 -10.7529 -10.7355 -10.7355 -10.7343 -10.7343 -10.7331 -10.7331 -10.7253 -10.7253 -10.7233 -10.7233 -10.7084 -10.7084 -10.7075 -10.7075 -2.2766 -2.2766 -0.7992 -0.7992 -0.4251 -0.4251 2.1455 2.1455 6.0292 6.0292 6.2146 6.2146 6.4591 6.4591 7.5731 7.5731 7.9583 7.9583 8.2932 8.2932 8.3091 8.3091 8.3556 8.3556 8.8761 8.8761 9.1816 9.1816 9.6850 9.6850 9.7281 9.7281 10.0545 10.0545 10.1964 10.1964 10.3068 10.3068 10.3251 10.3251 10.3726 10.3726 10.7722 10.7722 11.3220 11.3220 11.4811 11.4811 11.9914 11.9914 12.1136 12.1136 12.3586 12.3586 12.9209 12.9209 12.9792 12.9792 13.2660 13.2660 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 0.2241 0.2241 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 0.1354 ( 18252 PWs) bands (ev): -68.2677 -68.2677 -68.2601 -68.2601 -38.0512 -38.0512 -38.0350 -38.0350 -36.8863 -36.8863 -36.8583 -36.8583 -36.8044 -36.8044 -36.8000 -36.8000 -31.4734 -31.4734 -31.4734 -31.4734 -13.9175 -13.9175 -13.8300 -13.8300 -13.7949 -13.7949 -13.7825 -13.7825 -13.7081 -13.7081 -13.7078 -13.7078 -13.6948 -13.6948 -13.6942 -13.6942 -12.7400 -12.7400 -12.7357 -12.7357 -12.3690 -12.3690 -12.3656 -12.3656 -12.3488 -12.3488 -12.3424 -12.3424 -11.0217 -11.0217 -10.9399 -10.9399 -10.8498 -10.8498 -10.7555 -10.7555 -10.7529 -10.7529 -10.7357 -10.7357 -10.7342 -10.7342 -10.7331 -10.7331 -10.7257 -10.7257 -10.7229 -10.7229 -10.7082 -10.7082 -10.7077 -10.7077 -2.2726 -2.2726 -0.8456 -0.8456 -0.3759 -0.3759 2.1455 2.1455 5.6224 5.6224 6.4591 6.4591 6.8825 6.8825 7.4830 7.4830 7.9696 7.9696 8.1154 8.1154 8.3015 8.3015 8.3628 8.3628 8.8727 8.8727 9.1770 9.1770 9.5517 9.5517 9.7491 9.7491 10.0372 10.0372 10.1937 10.1937 10.3037 10.3037 10.3238 10.3238 10.3716 10.3716 10.7852 10.7852 11.4623 11.4623 11.7612 11.7612 11.9040 11.9040 12.1415 12.1415 12.3709 12.3709 12.7195 12.7195 12.9506 12.9506 13.0631 13.0631 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 0.5066 0.5066 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 0.2000-0.0000 ( 18268 PWs) bands (ev): -68.2675 -68.2675 -68.2614 -68.2614 -38.0497 -38.0497 -38.0366 -38.0366 -36.8836 -36.8836 -36.8611 -36.8611 -36.8040 -36.8040 -36.8004 -36.8004 -31.4732 -31.4732 -31.4731 -31.4731 -13.9059 -13.9059 -13.8349 -13.8349 -13.7928 -13.7928 -13.7830 -13.7830 -13.7090 -13.7090 -13.7074 -13.7074 -13.6943 -13.6943 -13.6936 -13.6936 -12.7418 -12.7418 -12.7376 -12.7376 -12.3721 -12.3721 -12.3689 -12.3689 -12.3490 -12.3490 -12.3439 -12.3439 -11.0011 -11.0011 -10.9236 -10.9236 -10.8399 -10.8399 -10.7688 -10.7688 -10.7652 -10.7652 -10.7630 -10.7630 -10.7332 -10.7332 -10.7317 -10.7317 -10.7268 -10.7268 -10.7233 -10.7233 -10.7081 -10.7081 -10.7072 -10.7072 -2.0078 -2.0078 -0.6666 -0.6666 -0.3517 -0.3517 1.4102 1.4102 6.0949 6.0949 6.3491 6.3491 6.9029 6.9029 7.2956 7.2956 7.7672 7.7672 8.1603 8.1603 8.3424 8.3424 8.4768 8.4768 8.8133 8.8133 8.9853 8.9853 9.6057 9.6057 9.7305 9.7305 9.8666 9.8666 9.9870 9.9870 10.1256 10.1256 10.2272 10.2272 10.8022 10.8022 10.8389 10.8389 10.9754 10.9754 11.3774 11.3774 11.8201 11.8201 12.1601 12.1601 12.2779 12.2779 12.7390 12.7390 12.7972 12.7972 13.1572 13.1572 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 0.9762 0.9762 0.0015 0.0015 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 0.2000 0.1354 ( 18268 PWs) bands (ev): -68.2673 -68.2673 -68.2616 -68.2616 -38.0497 -38.0497 -38.0366 -38.0366 -36.8837 -36.8837 -36.8610 -36.8610 -36.8040 -36.8040 -36.8004 -36.8004 -31.4732 -31.4732 -31.4731 -31.4731 -13.9059 -13.9059 -13.8349 -13.8349 -13.7928 -13.7928 -13.7830 -13.7830 -13.7090 -13.7090 -13.7074 -13.7074 -13.6943 -13.6943 -13.6936 -13.6936 -12.7418 -12.7418 -12.7376 -12.7376 -12.3721 -12.3721 -12.3689 -12.3689 -12.3488 -12.3488 -12.3441 -12.3441 -11.0011 -11.0011 -10.9236 -10.9236 -10.8399 -10.8399 -10.7688 -10.7688 -10.7652 -10.7652 -10.7630 -10.7630 -10.7332 -10.7332 -10.7317 -10.7317 -10.7269 -10.7269 -10.7232 -10.7232 -10.7081 -10.7081 -10.7072 -10.7072 -2.0041 -2.0041 -0.7072 -0.7072 -0.3106 -0.3106 1.4100 1.4100 5.8696 5.8696 6.6784 6.6784 6.9046 6.9046 7.1592 7.1592 7.8813 7.8813 8.1389 8.1389 8.3363 8.3363 8.4557 8.4557 8.7866 8.7866 8.9869 8.9869 9.6114 9.6114 9.7722 9.7722 9.8941 9.8941 10.0429 10.0429 10.1222 10.1222 10.2235 10.2235 10.5441 10.5441 10.8214 10.8214 10.9429 10.9429 11.5106 11.5106 11.7179 11.7179 12.1585 12.1585 12.4222 12.4222 12.6130 12.6130 12.8923 12.8923 13.0099 13.0099 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 0.4029 0.4029 0.0020 0.0020 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 0.4000-0.0000 ( 18296 PWs) bands (ev): -68.2661 -68.2661 -68.2645 -68.2645 -38.0457 -38.0457 -38.0406 -38.0406 -36.8768 -36.8768 -36.8681 -36.8681 -36.8029 -36.8029 -36.8016 -36.8016 -31.4728 -31.4728 -31.4728 -31.4728 -13.8785 -13.8785 -13.8513 -13.8513 -13.7885 -13.7885 -13.7848 -13.7848 -13.7091 -13.7091 -13.7081 -13.7081 -13.6932 -13.6932 -13.6929 -13.6929 -12.7439 -12.7439 -12.7420 -12.7420 -12.3766 -12.3766 -12.3753 -12.3753 -12.3481 -12.3481 -12.3465 -12.3465 -10.9436 -10.9436 -10.8927 -10.8927 -10.8300 -10.8300 -10.8153 -10.8153 -10.8088 -10.8088 -10.7854 -10.7854 -10.7295 -10.7295 -10.7290 -10.7290 -10.7263 -10.7263 -10.7248 -10.7248 -10.7071 -10.7071 -10.7067 -10.7067 -1.2211 -1.2211 -0.3846 -0.3846 -0.2864 -0.2864 0.0460 0.0460 5.9141 5.9141 6.0392 6.0392 7.3731 7.3731 7.5773 7.5773 7.8175 7.8175 8.1994 8.1994 8.5085 8.5085 8.6084 8.6084 9.1696 9.1696 9.3080 9.3080 9.3471 9.3471 9.6418 9.6418 9.7817 9.7817 9.8544 9.8544 9.8734 9.8734 9.9125 9.9125 10.1121 10.1121 10.5261 10.5261 10.6959 10.6959 10.8893 10.8893 10.9591 10.9591 11.3386 11.3386 12.5485 12.5485 12.7761 12.7761 12.8978 12.8978 13.4090 13.4090 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 0.9999 0.9999 0.0042 0.0042 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 0.4000 0.1354 ( 18312 PWs) bands (ev): -68.2669 -68.2669 -68.2645 -68.2645 -38.0457 -38.0457 -38.0407 -38.0407 -36.8768 -36.8768 -36.8682 -36.8682 -36.8029 -36.8029 -36.8016 -36.8016 -31.4728 -31.4728 -31.4728 -31.4728 -13.8785 -13.8785 -13.8513 -13.8513 -13.7885 -13.7885 -13.7848 -13.7848 -13.7091 -13.7091 -13.7081 -13.7081 -13.6932 -13.6932 -13.6929 -13.6929 -12.7439 -12.7439 -12.7420 -12.7420 -12.3766 -12.3766 -12.3753 -12.3753 -12.3481 -12.3481 -12.3465 -12.3465 -10.9436 -10.9436 -10.8927 -10.8927 -10.8300 -10.8300 -10.8153 -10.8153 -10.8088 -10.8088 -10.7854 -10.7854 -10.7294 -10.7294 -10.7290 -10.7290 -10.7263 -10.7263 -10.7248 -10.7248 -10.7071 -10.7071 -10.7067 -10.7067 -1.2177 -1.2177 -0.4214 -0.4214 -0.2469 -0.2469 0.0388 0.0388 6.0263 6.0263 6.0988 6.0988 6.9158 6.9158 7.4888 7.4888 8.0715 8.0715 8.2910 8.2910 8.4713 8.4713 8.6183 8.6183 9.2823 9.2823 9.3182 9.3182 9.4026 9.4026 9.5944 9.5944 9.7055 9.7055 9.7845 9.7845 9.8770 9.8770 9.9106 9.9106 10.0335 10.0335 10.6654 10.6654 10.7903 10.7903 10.9644 10.9644 11.1894 11.1894 11.5312 11.5312 12.0966 12.0966 12.7665 12.7665 12.8325 12.8325 13.0021 13.0021 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 0.9999 0.9999 0.5738 0.5738 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 = 0.2000 0.2000-0.0000 ( 18267 PWs) bands (ev): -68.2674 -68.2674 -68.2617 -68.2617 -38.0484 -38.0484 -38.0379 -38.0379 -36.8816 -36.8816 -36.8634 -36.8634 -36.8035 -36.8035 -36.8006 -36.8006 -31.4729 -31.4729 -31.4729 -31.4729 -13.8987 -13.8987 -13.8411 -13.8411 -13.7903 -13.7903 -13.7822 -13.7822 -13.7085 -13.7085 -13.7075 -13.7075 -13.6940 -13.6940 -13.6935 -13.6935 -12.7433 -12.7433 -12.7401 -12.7401 -12.3745 -12.3745 -12.3721 -12.3721 -12.3493 -12.3493 -12.3448 -12.3448 -10.9892 -10.9892 -10.9146 -10.9146 -10.8288 -10.8288 -10.8051 -10.8051 -10.7779 -10.7779 -10.7494 -10.7494 -10.7308 -10.7308 -10.7298 -10.7298 -10.7266 -10.7266 -10.7246 -10.7246 -10.7073 -10.7073 -10.7069 -10.7069 -1.7462 -1.7462 -0.5457 -0.5457 -0.2831 -0.2831 1.0674 1.0674 6.1736 6.1736 6.2565 6.2565 6.4022 6.4022 7.1764 7.1764 7.5940 7.5940 7.9883 7.9883 8.2915 8.2915 8.6469 8.6469 9.0399 9.0399 9.2547 9.2547 9.5352 9.5352 9.6460 9.6460 9.7945 9.7945 9.9049 9.9049 10.0524 10.0524 10.0877 10.0877 10.1758 10.1758 10.7164 10.7164 10.8655 10.8655 10.9784 10.9784 11.2260 11.2260 12.3744 12.3744 12.5967 12.5967 12.6486 12.6486 13.1612 13.1612 13.2873 13.2873 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 0.9999 0.9999 0.2519 0.2519 0.0245 0.0245 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 = 0.2000 0.2000 0.1354 ( 18300 PWs) bands (ev): -68.2680 -68.2680 -68.2628 -68.2628 -38.0485 -38.0485 -38.0379 -38.0379 -36.8817 -36.8817 -36.8634 -36.8634 -36.8035 -36.8035 -36.8006 -36.8006 -31.4729 -31.4729 -31.4729 -31.4729 -13.8987 -13.8987 -13.8411 -13.8411 -13.7903 -13.7903 -13.7822 -13.7822 -13.7085 -13.7085 -13.7075 -13.7075 -13.6940 -13.6940 -13.6935 -13.6935 -12.7433 -12.7433 -12.7401 -12.7401 -12.3745 -12.3745 -12.3721 -12.3721 -12.3492 -12.3492 -12.3449 -12.3449 -10.9892 -10.9892 -10.9146 -10.9146 -10.8288 -10.8288 -10.8051 -10.8051 -10.7779 -10.7779 -10.7494 -10.7494 -10.7308 -10.7308 -10.7298 -10.7298 -10.7267 -10.7267 -10.7245 -10.7245 -10.7074 -10.7074 -10.7068 -10.7068 -1.7427 -1.7427 -0.5816 -0.5816 -0.2482 -0.2482 1.0674 1.0674 6.0230 6.0230 6.2113 6.2113 6.6658 6.6658 7.1189 7.1189 7.6032 7.6032 7.9831 7.9831 8.3467 8.3467 8.5816 8.5816 9.0394 9.0394 9.2750 9.2750 9.4581 9.4581 9.6808 9.6808 9.8128 9.8128 9.9487 9.9487 10.0594 10.0594 10.1167 10.1167 10.2043 10.2043 10.5810 10.5810 10.7884 10.7884 10.9097 10.9097 11.1971 11.1971 12.3425 12.3425 12.7310 12.7310 12.8537 12.8537 13.1084 13.1084 13.3946 13.3947 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 0.9985 0.9985 0.1677 0.1677 0.0030 0.0030 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 = 0.2000 0.4000-0.0000 ( 18320 PWs) bands (ev): -68.2674 -68.2674 -68.2646 -68.2646 -38.0452 -38.0452 -38.0412 -38.0412 -36.8763 -36.8763 -36.8694 -36.8694 -36.8025 -36.8025 -36.8013 -36.8013 -31.4726 -31.4726 -31.4726 -31.4726 -13.8802 -13.8802 -13.8581 -13.8581 -13.7856 -13.7856 -13.7818 -13.7818 -13.7082 -13.7082 -13.7075 -13.7075 -13.6938 -13.6938 -13.6928 -13.6928 -12.7460 -12.7460 -12.7441 -12.7441 -12.3795 -12.3795 -12.3769 -12.3769 -12.3488 -12.3488 -12.3460 -12.3460 -10.9545 -10.9545 -10.9134 -10.9134 -10.8366 -10.8366 -10.8198 -10.8198 -10.7849 -10.7849 -10.7612 -10.7612 -10.7280 -10.7280 -10.7276 -10.7276 -10.7261 -10.7261 -10.7252 -10.7252 -10.7066 -10.7066 -10.7056 -10.7056 -0.9987 -0.9987 -0.2938 -0.2938 -0.2126 -0.2126 0.1143 0.1143 6.0609 6.0609 6.1229 6.1229 6.3682 6.3682 7.1282 7.1282 7.4852 7.4852 7.8537 7.8537 8.1163 8.1163 8.4541 8.4541 8.7875 8.7875 8.9450 8.9450 9.2296 9.2296 9.3375 9.3375 9.5419 9.5419 9.6183 9.6183 9.9442 9.9442 10.0373 10.0373 10.3866 10.3866 10.4598 10.4598 10.8943 10.8943 11.0603 11.0603 11.6979 11.6979 12.6218 12.6218 12.7337 12.7337 12.8446 12.8446 13.0714 13.0714 13.2336 13.2336 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 0.9990 0.9990 0.5048 0.5048 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 = 0.2000 0.4000 0.1354 ( 18295 PWs) bands (ev): -68.2662 -68.2662 -68.2644 -68.2644 -38.0452 -38.0452 -38.0412 -38.0412 -36.8763 -36.8763 -36.8693 -36.8693 -36.8025 -36.8025 -36.8013 -36.8013 -31.4726 -31.4726 -31.4726 -31.4726 -13.8802 -13.8802 -13.8581 -13.8581 -13.7856 -13.7856 -13.7818 -13.7818 -13.7082 -13.7082 -13.7075 -13.7075 -13.6938 -13.6938 -13.6928 -13.6928 -12.7460 -12.7460 -12.7441 -12.7441 -12.3795 -12.3795 -12.3769 -12.3769 -12.3488 -12.3488 -12.3460 -12.3460 -10.9545 -10.9545 -10.9135 -10.9135 -10.8367 -10.8367 -10.8198 -10.8198 -10.7849 -10.7849 -10.7612 -10.7612 -10.7280 -10.7280 -10.7276 -10.7276 -10.7261 -10.7261 -10.7252 -10.7252 -10.7066 -10.7066 -10.7056 -10.7056 -0.9954 -0.9954 -0.3263 -0.3263 -0.1799 -0.1799 0.1102 0.1102 6.0358 6.0358 6.1636 6.1636 6.4455 6.4455 6.9788 6.9788 7.5383 7.5383 7.9088 7.9088 8.0581 8.0581 8.3177 8.3177 8.8280 8.8280 9.0390 9.0390 9.2343 9.2343 9.3398 9.3398 9.5237 9.5237 9.6064 9.6064 9.9462 9.9462 10.0161 10.0161 10.3562 10.3562 10.5006 10.5006 11.0027 11.0027 11.1567 11.1567 11.7564 11.7564 12.3254 12.3254 12.5740 12.5740 12.9830 12.9830 13.1542 13.1542 13.2979 13.2979 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 0.9988 0.9988 0.8288 0.8288 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 = 0.4000 0.4000-0.0000 ( 18313 PWs) bands (ev): -68.2659 -68.2659 -68.2657 -68.2657 -38.0441 -38.0441 -38.0426 -38.0426 -36.8747 -36.8747 -36.8721 -36.8721 -36.8016 -36.8016 -36.8011 -36.8011 -31.4722 -31.4722 -31.4722 -31.4722 -13.8797 -13.8797 -13.8711 -13.8711 -13.7806 -13.7806 -13.7784 -13.7784 -13.7069 -13.7069 -13.7062 -13.7062 -13.6942 -13.6942 -13.6933 -13.6933 -12.7493 -12.7493 -12.7480 -12.7480 -12.3835 -12.3835 -12.3813 -12.3813 -12.3479 -12.3479 -12.3457 -12.3457 -10.9625 -10.9625 -10.9473 -10.9473 -10.8333 -10.8333 -10.8258 -10.8258 -10.7516 -10.7516 -10.7413 -10.7413 -10.7286 -10.7286 -10.7268 -10.7268 -10.7243 -10.7243 -10.7231 -10.7231 -10.7050 -10.7050 -10.7043 -10.7043 -0.4414 -0.4414 -0.1220 -0.1220 -0.0987 -0.0987 0.0651 0.0651 5.3320 5.3320 5.8364 5.8364 6.1086 6.1086 6.1909 6.1909 7.1910 7.1910 7.4994 7.4994 8.1897 8.1897 8.4441 8.4441 8.8228 8.8228 8.9095 8.9095 9.1202 9.1202 9.1320 9.1320 9.2645 9.2645 9.2727 9.2727 9.9129 9.9129 10.0875 10.0875 10.1190 10.1190 10.2123 10.2123 10.8832 10.8832 10.9187 10.9187 12.5663 12.5663 12.8729 12.8729 13.0774 13.0774 13.1676 13.1676 13.3898 13.3898 13.5574 13.5575 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 0.9999 0.9999 0.0249 0.0249 0.0025 0.0025 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 = 0.4000 0.4000 0.1354 ( 18316 PWs) bands (ev): -68.2663 -68.2663 -68.2654 -68.2654 -38.0441 -38.0441 -38.0426 -38.0426 -36.8747 -36.8747 -36.8721 -36.8721 -36.8016 -36.8016 -36.8011 -36.8011 -31.4722 -31.4722 -31.4722 -31.4722 -13.8797 -13.8797 -13.8711 -13.8711 -13.7806 -13.7806 -13.7785 -13.7785 -13.7069 -13.7069 -13.7062 -13.7062 -13.6942 -13.6942 -13.6933 -13.6933 -12.7493 -12.7493 -12.7480 -12.7480 -12.3835 -12.3835 -12.3813 -12.3813 -12.3479 -12.3479 -12.3457 -12.3457 -10.9625 -10.9625 -10.9473 -10.9473 -10.8333 -10.8333 -10.8258 -10.8258 -10.7516 -10.7516 -10.7413 -10.7413 -10.7286 -10.7286 -10.7268 -10.7268 -10.7243 -10.7243 -10.7231 -10.7231 -10.7050 -10.7050 -10.7043 -10.7043 -0.4384 -0.4384 -0.1443 -0.1443 -0.0795 -0.0795 0.0651 0.0651 5.3097 5.3097 5.8435 5.8435 6.1080 6.1080 6.1723 6.1723 7.3342 7.3342 7.5873 7.5873 8.0346 8.0346 8.4482 8.4482 8.7217 8.7217 8.8509 8.8509 9.1111 9.1111 9.1543 9.1543 9.2652 9.2652 9.3109 9.3109 9.9083 9.9083 10.0915 10.0915 10.1208 10.1208 10.1862 10.1862 10.9168 10.9168 10.9883 10.9883 12.4449 12.4449 12.6015 12.6015 12.9430 12.9430 13.3322 13.3322 13.4483 13.4483 13.5257 13.5257 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 0.9999 0.9999 0.0186 0.0186 0.0022 0.0022 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 10.0376 ev ! total energy = -1178.98510526 Ry Harris-Foulkes estimate = -1178.98510527 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -606.57084993 Ry hartree contribution = 349.87151942 Ry xc contribution = -198.55188977 Ry ewald contribution = -723.73296248 Ry smearing contrib. (-TS) = -0.00092249 Ry convergence has been achieved in 15 iterations Writing output data file CaMnBi2.save init_run : 3.03s CPU 3.17s WALL ( 1 calls) electrons : 132.64s CPU 134.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.36s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 114.66s CPU 115.94s WALL ( 15 calls) sum_band : 15.45s CPU 15.64s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.11s WALL ( 16 calls) newd : 2.32s CPU 2.37s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 372 calls) cegterg : 110.65s CPU 111.78s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.33s WALL ( 180 calls) addusdens : 1.48s CPU 1.49s WALL ( 15 calls) Called by *egterg: h_psi : 63.82s CPU 64.97s WALL ( 915 calls) s_psi : 5.38s CPU 5.35s WALL ( 915 calls) g_psi : 0.13s CPU 0.13s WALL ( 723 calls) cdiaghg : 27.27s CPU 27.33s WALL ( 903 calls) cegterg:over : 5.55s CPU 5.53s WALL ( 723 calls) cegterg:upda : 4.80s CPU 4.73s WALL ( 723 calls) cegterg:last : 2.25s CPU 2.29s WALL ( 193 calls) cdiaghg:chol : 1.32s CPU 1.32s WALL ( 903 calls) cdiaghg:inve : 0.90s CPU 0.97s WALL ( 903 calls) cdiaghg:para : 1.98s CPU 1.99s WALL ( 1806 calls) Called by h_psi: h_psi:vloc : 53.33s CPU 54.45s WALL ( 915 calls) h_psi:vnl : 10.34s CPU 10.36s WALL ( 915 calls) add_vuspsi : 5.45s CPU 5.39s WALL ( 915 calls) General routines calbec : 6.75s CPU 6.83s WALL ( 1095 calls) fft : 0.26s CPU 0.28s WALL ( 480 calls) ffts : 0.05s CPU 0.06s WALL ( 124 calls) fftw : 61.10s CPU 62.14s WALL ( 298572 calls) interpolate : 0.12s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 34.93s CPU 35.54s WALL ( 299176 calls) PWSCF : 2m22.47s CPU 2m26.86s WALL This run was terminated on: 0:10:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=