Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:26 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 75 52 14 5001 2923 420 Max 76 53 15 5012 2939 427 Sum 2709 1893 517 180135 105559 15247 bravais-lattice index = 14 lattice parameter (alat) = 8.6379 a.u. unit-cell volume = 1091.7626 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 8.637937 celldm(2)= 1.000000 celldm(3)= 1.693940 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.693940 ) 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 0.590340 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Bi 15.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 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 0.1967799), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1967799), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1967799), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1967799), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1967799), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1967799), 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: 180135 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 105559 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 758, 94) NL pseudopotentials 0.95 Mb ( 379, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 5003) G-vector shells 0.02 Mb ( 2338) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.35 Mb ( 758, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.47 Mb ( 164, 2, 94) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 77.98466, renormalised to 78.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 1.2 total cpu time spent up to now is 12.9 secs total energy = -913.49130153 Ry Harris-Foulkes estimate = -913.89612302 Ry estimated scf accuracy < 0.55519138 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 4.1 total cpu time spent up to now is 19.3 secs total energy = -913.14850599 Ry Harris-Foulkes estimate = -913.99464720 Ry estimated scf accuracy < 2.64753611 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 3.2 total cpu time spent up to now is 24.6 secs total energy = -913.18115966 Ry Harris-Foulkes estimate = -914.17045008 Ry estimated scf accuracy < 8.03669075 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 2.6 total cpu time spent up to now is 29.3 secs total energy = -913.71595160 Ry Harris-Foulkes estimate = -913.72921384 Ry estimated scf accuracy < 0.04566070 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34.1 secs total energy = -913.72030536 Ry Harris-Foulkes estimate = -913.72118183 Ry estimated scf accuracy < 0.00456527 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-06, avg # of iterations = 2.6 total cpu time spent up to now is 38.6 secs total energy = -913.72062957 Ry Harris-Foulkes estimate = -913.72089038 Ry estimated scf accuracy < 0.00104103 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.8 total cpu time spent up to now is 43.1 secs total energy = -913.72078433 Ry Harris-Foulkes estimate = -913.72080893 Ry estimated scf accuracy < 0.00009338 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.3 total cpu time spent up to now is 47.6 secs total energy = -913.72079817 Ry Harris-Foulkes estimate = -913.72079947 Ry estimated scf accuracy < 0.00000306 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53.1 secs total energy = -913.72079919 Ry Harris-Foulkes estimate = -913.72079930 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 2.1 total cpu time spent up to now is 58.0 secs total energy = -913.72079925 Ry Harris-Foulkes estimate = -913.72079925 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 2.7 total cpu time spent up to now is 62.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13257 PWs) bands (ev): -70.7619 -70.7619 -70.7537 -70.7537 -45.1252 -45.1252 -45.1246 -45.1246 -40.5433 -40.5433 -40.5296 -40.5296 -39.3864 -39.3864 -39.3631 -39.3631 -39.2849 -39.2849 -39.2815 -39.2815 -17.1757 -17.1757 -17.1700 -17.1700 -17.0058 -17.0058 -16.9997 -16.9997 -16.9878 -16.9878 -16.9804 -16.9804 -16.1978 -16.1978 -16.1976 -16.1976 -16.1878 -16.1878 -16.1871 -16.1871 -13.2235 -13.2235 -13.2226 -13.2226 -13.2160 -13.2160 -13.2130 -13.2130 -13.2072 -13.2072 -13.2068 -13.2068 -3.2985 -3.2985 -2.7407 -2.7407 3.4521 3.4521 4.9127 4.9127 5.7400 5.7400 5.7819 5.7819 6.0044 6.0044 6.4100 6.4100 6.6715 6.6715 7.1604 7.1604 7.3186 7.3186 7.7165 7.7165 7.7549 7.7549 7.8688 7.8688 8.0524 8.0524 8.0829 8.0829 8.1870 8.1870 9.4069 9.4069 10.0312 10.0312 10.3923 10.3923 10.9036 10.9036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 ( 13254 PWs) bands (ev): -70.7601 -70.7601 -70.7556 -70.7556 -45.1252 -45.1252 -45.1246 -45.1246 -40.5433 -40.5433 -40.5295 -40.5295 -39.3864 -39.3864 -39.3631 -39.3631 -39.2849 -39.2849 -39.2814 -39.2814 -17.1757 -17.1757 -17.1700 -17.1700 -17.0058 -17.0058 -16.9996 -16.9996 -16.9879 -16.9879 -16.9804 -16.9804 -16.1978 -16.1978 -16.1976 -16.1976 -16.1884 -16.1884 -16.1864 -16.1864 -13.2236 -13.2236 -13.2226 -13.2226 -13.2157 -13.2157 -13.2134 -13.2134 -13.2074 -13.2074 -13.2066 -13.2066 -3.2212 -3.2212 -2.8388 -2.8388 3.7906 3.7906 4.5823 4.5823 5.5308 5.5308 5.9021 5.9021 5.9533 5.9533 6.4093 6.4093 6.7618 6.7618 7.2032 7.2032 7.3323 7.3323 7.3957 7.3957 7.7503 7.7503 7.7691 7.7691 7.9260 7.9260 8.1833 8.1833 8.7642 8.7642 9.6049 9.6049 9.7114 9.7114 10.2809 10.2809 10.9685 10.9685 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 13213 PWs) bands (ev): -70.7602 -70.7602 -70.7525 -70.7525 -45.1251 -45.1251 -45.1247 -45.1247 -40.5419 -40.5419 -40.5308 -40.5308 -39.3841 -39.3841 -39.3653 -39.3653 -39.2845 -39.2845 -39.2818 -39.2818 -17.1755 -17.1755 -17.1709 -17.1709 -17.0060 -17.0060 -17.0010 -17.0010 -16.9870 -16.9870 -16.9809 -16.9809 -16.1972 -16.1972 -16.1965 -16.1965 -16.1879 -16.1879 -16.1870 -16.1870 -13.2220 -13.2220 -13.2214 -13.2214 -13.2162 -13.2162 -13.2140 -13.2140 -13.2067 -13.2067 -13.2061 -13.2061 -3.1686 -3.1686 -2.7011 -2.7011 3.6552 3.6552 4.6397 4.6397 5.1845 5.1845 5.6162 5.6162 5.9591 5.9591 6.3470 6.3470 6.5286 6.5286 7.1857 7.1857 7.2636 7.2636 7.4935 7.4935 7.6258 7.6258 7.6706 7.6706 8.0211 8.0211 8.2982 8.2982 8.3380 8.3380 9.4176 9.4176 9.9516 9.9516 10.6442 10.6442 11.2304 11.2304 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 0.8909 0.8909 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 k = 0.0000 0.2000 0.1968 ( 13191 PWs) bands (ev): -70.7580 -70.7580 -70.7532 -70.7532 -45.1251 -45.1251 -45.1247 -45.1247 -40.5419 -40.5419 -40.5308 -40.5308 -39.3841 -39.3841 -39.3653 -39.3653 -39.2845 -39.2845 -39.2817 -39.2817 -17.1755 -17.1755 -17.1709 -17.1709 -17.0060 -17.0060 -17.0010 -17.0010 -16.9871 -16.9871 -16.9810 -16.9810 -16.1972 -16.1972 -16.1965 -16.1965 -16.1882 -16.1882 -16.1865 -16.1865 -13.2220 -13.2220 -13.2213 -13.2213 -13.2160 -13.2160 -13.2143 -13.2143 -13.2067 -13.2067 -13.2060 -13.2060 -3.1014 -3.1014 -2.7810 -2.7810 3.8447 3.8447 4.3623 4.3623 5.2960 5.2960 5.5965 5.5965 5.9419 5.9419 6.4390 6.4390 6.5323 6.5323 7.1227 7.1227 7.2791 7.2791 7.5102 7.5102 7.6379 7.6379 7.6777 7.6777 7.8344 7.8344 8.3862 8.3862 8.5592 8.5592 9.3027 9.3027 9.7550 9.7550 10.5876 10.5876 11.7822 11.7822 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7047 0.7047 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 13198 PWs) bands (ev): -70.7572 -70.7572 -70.7548 -70.7548 -45.1250 -45.1250 -45.1248 -45.1248 -40.5385 -40.5385 -40.5343 -40.5343 -39.3783 -39.3783 -39.3712 -39.3712 -39.2837 -39.2837 -39.2826 -39.2826 -17.1747 -17.1747 -17.1729 -17.1729 -17.0058 -17.0058 -17.0039 -17.0039 -16.9850 -16.9850 -16.9826 -16.9826 -16.1958 -16.1958 -16.1953 -16.1953 -16.1877 -16.1877 -16.1872 -16.1872 -13.2197 -13.2197 -13.2196 -13.2196 -13.2163 -13.2163 -13.2156 -13.2156 -13.2054 -13.2054 -13.2051 -13.2051 -2.8824 -2.8824 -2.6919 -2.6919 3.8240 3.8240 3.9597 3.9597 4.8180 4.8180 5.3648 5.3648 6.0752 6.0752 6.1815 6.1815 6.8544 6.8544 7.0836 7.0836 7.1919 7.1919 7.3043 7.3043 7.3791 7.3791 7.4028 7.4028 7.9088 7.9088 7.9976 7.9976 8.7067 8.7067 9.1642 9.1642 10.4481 10.4481 10.8267 10.8267 11.5108 11.5108 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 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 k = 0.0000 0.4000 0.1968 ( 13174 PWs) bands (ev): -70.7559 -70.7559 -70.7544 -70.7544 -45.1250 -45.1250 -45.1248 -45.1248 -40.5385 -40.5385 -40.5342 -40.5342 -39.3783 -39.3783 -39.3711 -39.3711 -39.2837 -39.2837 -39.2826 -39.2826 -17.1747 -17.1747 -17.1729 -17.1729 -17.0058 -17.0058 -17.0039 -17.0039 -16.9850 -16.9850 -16.9827 -16.9827 -16.1957 -16.1957 -16.1953 -16.1953 -16.1877 -16.1877 -16.1870 -16.1870 -13.2197 -13.2197 -13.2196 -13.2196 -13.2163 -13.2163 -13.2158 -13.2158 -13.2053 -13.2053 -13.2049 -13.2049 -2.8505 -2.8505 -2.7199 -2.7199 3.6472 3.6472 3.7507 3.7507 5.2384 5.2384 5.4955 5.4955 6.0892 6.0892 6.2473 6.2473 6.8556 6.8556 7.0574 7.0574 7.1632 7.1632 7.3012 7.3012 7.3819 7.3819 7.4005 7.4005 8.0827 8.0827 8.3698 8.3698 8.7992 8.7992 9.1503 9.1503 9.3865 9.3865 10.1860 10.1860 11.7256 11.7256 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 13193 PWs) bands (ev): -70.7574 -70.7574 -70.7542 -70.7542 -45.1251 -45.1251 -45.1247 -45.1247 -40.5409 -40.5409 -40.5319 -40.5319 -39.3824 -39.3824 -39.3671 -39.3671 -39.2842 -39.2842 -39.2819 -39.2819 -17.1754 -17.1754 -17.1716 -17.1716 -17.0061 -17.0061 -17.0021 -17.0021 -16.9864 -16.9864 -16.9815 -16.9815 -16.1964 -16.1964 -16.1961 -16.1961 -16.1877 -16.1877 -16.1870 -16.1870 -13.2205 -13.2205 -13.2201 -13.2201 -13.2164 -13.2164 -13.2148 -13.2148 -13.2063 -13.2063 -13.2056 -13.2056 -3.0478 -3.0478 -2.6568 -2.6568 3.8230 3.8230 4.4787 4.4787 5.0883 5.0883 5.4378 5.4378 5.7807 5.7807 6.1269 6.1269 6.5890 6.5890 7.0285 7.0285 7.1858 7.1858 7.3413 7.3413 7.5497 7.5497 7.6050 7.6050 8.0329 8.0329 8.2533 8.2533 8.3086 8.3086 8.7067 8.7067 10.7133 10.7133 10.7411 10.7411 11.9248 11.9248 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 0.1160 0.1160 0.0023 0.0023 0.0000 0.0000 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 0.1968 ( 13204 PWs) bands (ev): -70.7578 -70.7578 -70.7544 -70.7544 -45.1251 -45.1251 -45.1247 -45.1247 -40.5409 -40.5409 -40.5319 -40.5319 -39.3824 -39.3824 -39.3672 -39.3672 -39.2842 -39.2842 -39.2819 -39.2819 -17.1754 -17.1754 -17.1717 -17.1717 -17.0061 -17.0061 -17.0021 -17.0021 -16.9864 -16.9864 -16.9816 -16.9816 -16.1964 -16.1964 -16.1961 -16.1961 -16.1880 -16.1880 -16.1866 -16.1866 -13.2205 -13.2205 -13.2200 -13.2200 -13.2163 -13.2163 -13.2151 -13.2151 -13.2062 -13.2062 -13.2055 -13.2055 -2.9898 -2.9898 -2.7222 -2.7222 3.9095 3.9095 4.3030 4.3030 5.1476 5.1476 5.4362 5.4362 5.7649 5.7649 6.2489 6.2489 6.5808 6.5808 7.0215 7.0215 7.2163 7.2163 7.3422 7.3422 7.5501 7.5501 7.6004 7.6004 7.9074 7.9074 8.1829 8.1829 8.3777 8.3777 8.9445 8.9445 10.2720 10.2720 11.3251 11.3251 11.6499 11.6499 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 0.1131 0.1131 0.0032 0.0032 0.0000 0.0000 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 ( 13196 PWs) bands (ev): -70.7561 -70.7561 -70.7561 -70.7561 -45.1249 -45.1249 -45.1248 -45.1248 -40.5382 -40.5382 -40.5347 -40.5347 -39.3779 -39.3779 -39.3720 -39.3720 -39.2834 -39.2834 -39.2825 -39.2825 -17.1747 -17.1747 -17.1732 -17.1732 -17.0058 -17.0058 -17.0042 -17.0042 -16.9848 -16.9848 -16.9829 -16.9829 -16.1955 -16.1955 -16.1951 -16.1951 -16.1874 -16.1874 -16.1871 -16.1871 -13.2188 -13.2188 -13.2185 -13.2185 -13.2164 -13.2164 -13.2160 -13.2160 -13.2051 -13.2051 -13.2047 -13.2047 -2.7876 -2.7876 -2.6289 -2.6289 3.8592 3.8592 3.9756 3.9756 4.9474 4.9474 5.3841 5.3841 5.8400 5.8400 6.0360 6.0360 6.7888 6.7888 6.8511 6.8511 7.0893 7.0893 7.1424 7.1424 7.4275 7.4275 7.5220 7.5220 7.8963 7.8963 7.9585 7.9585 8.3237 8.3237 8.3614 8.3614 10.5976 10.5976 10.7793 10.7794 11.4485 11.4486 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 0.9990 0.9990 0.5011 0.5011 0.0000 0.0000 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 0.1968 ( 13192 PWs) bands (ev): -70.7562 -70.7562 -70.7555 -70.7555 -45.1249 -45.1249 -45.1248 -45.1248 -40.5382 -40.5382 -40.5347 -40.5347 -39.3779 -39.3779 -39.3720 -39.3720 -39.2835 -39.2835 -39.2825 -39.2825 -17.1747 -17.1747 -17.1733 -17.1733 -17.0058 -17.0058 -17.0042 -17.0042 -16.9849 -16.9849 -16.9830 -16.9830 -16.1955 -16.1955 -16.1952 -16.1952 -16.1874 -16.1874 -16.1869 -16.1869 -13.2187 -13.2187 -13.2185 -13.2185 -13.2164 -13.2164 -13.2161 -13.2161 -13.2050 -13.2050 -13.2047 -13.2047 -2.7607 -2.7607 -2.6522 -2.6522 3.7435 3.7435 3.8781 3.8781 5.0634 5.0634 5.4713 5.4713 5.8140 5.8140 6.1358 6.1358 6.7749 6.7749 6.8794 6.8794 7.0834 7.0834 7.1471 7.1471 7.4296 7.4296 7.4998 7.4998 7.8883 7.8883 8.0622 8.0622 8.4384 8.4384 8.6620 8.6620 9.9972 9.9972 10.4033 10.4033 11.5552 11.5552 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 0.9989 0.9989 0.8369 0.8369 0.0000 0.0000 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 ( 13182 PWs) bands (ev): -70.7560 -70.7560 -70.7552 -70.7552 -45.1249 -45.1249 -45.1248 -45.1248 -40.5371 -40.5371 -40.5358 -40.5358 -39.3763 -39.3763 -39.3741 -39.3741 -39.2828 -39.2828 -39.2825 -39.2825 -17.1744 -17.1744 -17.1739 -17.1739 -17.0056 -17.0056 -17.0050 -17.0050 -16.9844 -16.9844 -16.9837 -16.9837 -16.1952 -16.1952 -16.1948 -16.1948 -16.1871 -16.1871 -16.1870 -16.1870 -13.2188 -13.2188 -13.2184 -13.2184 -13.2154 -13.2154 -13.2151 -13.2151 -13.2042 -13.2042 -13.2039 -13.2039 -2.6025 -2.6025 -2.5384 -2.5384 3.7464 3.7464 3.8120 3.8120 5.1592 5.1592 5.3860 5.3860 5.8400 5.8400 6.1296 6.1296 6.6856 6.6856 6.7396 6.7396 6.8156 6.8156 6.8606 6.8606 7.4217 7.4217 7.6088 7.6088 7.6692 7.6692 7.7586 7.7586 8.1891 8.1891 8.2473 8.2473 9.8502 9.8502 9.9698 9.9698 10.2799 10.2799 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 0.9994 0.9994 0.0017 0.0017 0.0000 0.0000 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 0.1968 ( 13190 PWs) bands (ev): -70.7565 -70.7565 -70.7551 -70.7551 -45.1249 -45.1249 -45.1248 -45.1248 -40.5371 -40.5371 -40.5359 -40.5359 -39.3763 -39.3763 -39.3741 -39.3741 -39.2828 -39.2828 -39.2825 -39.2825 -17.1744 -17.1744 -17.1739 -17.1739 -17.0056 -17.0056 -17.0050 -17.0050 -16.9845 -16.9845 -16.9838 -16.9838 -16.1952 -16.1952 -16.1949 -16.1949 -16.1870 -16.1870 -16.1868 -16.1868 -13.2188 -13.2188 -13.2184 -13.2184 -13.2152 -13.2152 -13.2150 -13.2150 -13.2042 -13.2042 -13.2040 -13.2040 -2.5907 -2.5907 -2.5472 -2.5472 3.7644 3.7644 3.8879 3.8879 4.9213 4.9213 5.2971 5.2971 5.8124 5.8124 6.0938 6.0938 6.6827 6.6827 6.7286 6.7286 6.8614 6.8614 6.8932 6.8932 7.4076 7.4076 7.6063 7.6063 7.6389 7.6389 7.6767 7.6767 8.3634 8.3634 8.4326 8.4326 9.9618 9.9618 10.6997 10.6997 10.8616 10.8616 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 0.9998 0.9998 0.0020 0.0020 0.0002 0.0002 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 7.5221 ev ! total energy = -913.72079925 Ry Harris-Foulkes estimate = -913.72079926 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -635.53214465 Ry hartree contribution = 342.35128313 Ry xc contribution = -139.22287792 Ry ewald contribution = -481.31642330 Ry smearing contrib. (-TS) = -0.00063651 Ry convergence has been achieved in 11 iterations Writing output data file NaMnBi.save init_run : 1.78s CPU 1.90s WALL ( 1 calls) electrons : 57.80s CPU 59.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.37s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 48.52s CPU 49.01s WALL ( 12 calls) sum_band : 8.00s CPU 8.54s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.13s CPU 1.70s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 300 calls) cegterg : 46.04s CPU 46.45s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.40s WALL ( 144 calls) addusdens : 0.68s CPU 1.17s WALL ( 12 calls) Called by *egterg: h_psi : 31.24s CPU 31.65s WALL ( 563 calls) s_psi : 1.47s CPU 1.46s WALL ( 563 calls) g_psi : 0.08s CPU 0.09s WALL ( 407 calls) cdiaghg : 6.70s CPU 6.84s WALL ( 539 calls) cegterg:over : 2.44s CPU 2.46s WALL ( 407 calls) cegterg:upda : 1.96s CPU 1.93s WALL ( 407 calls) cegterg:last : 0.84s CPU 0.80s WALL ( 144 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 539 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 539 calls) cdiaghg:para : 0.51s CPU 0.51s WALL ( 1078 calls) Called by h_psi: h_psi:vloc : 27.48s CPU 27.73s WALL ( 563 calls) h_psi:vnl : 3.66s CPU 3.78s WALL ( 563 calls) add_vuspsi : 1.92s CPU 1.93s WALL ( 563 calls) General routines calbec : 2.41s CPU 2.55s WALL ( 707 calls) fft : 0.22s CPU 0.22s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 31.22s CPU 31.38s WALL ( 162744 calls) interpolate : 0.08s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 9.92s CPU 10.01s WALL ( 163206 calls) PWSCF : 1m 3.19s CPU 1m 5.85s WALL This run was terminated on: 14:27:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=