Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 77 61 16 3800 2696 380 Max 78 62 17 3802 2718 387 Sum 5587 4429 1201 273643 194801 27581 bravais-lattice index = 14 lattice parameter (alat) = 14.1721 a.u. unit-cell volume = 2012.7572 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 14.172141 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 273643 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 194801 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 682, 146) NL pseudopotentials 2.48 Mb ( 341, 476) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3802) G-vector shells 0.01 Mb ( 1098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.08 Mb ( 682, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 2.12 Mb ( 476, 2, 146) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 121.98845, renormalised to 122.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 27.3 secs total energy = -967.57397968 Ry Harris-Foulkes estimate = -970.16844899 Ry estimated scf accuracy < 3.21112951 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 4.8 total cpu time spent up to now is 52.6 secs total energy = -966.19132437 Ry Harris-Foulkes estimate = -980.37242032 Ry estimated scf accuracy < 64.02210757 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 4.8 total cpu time spent up to now is 75.8 secs total energy = -969.85602661 Ry Harris-Foulkes estimate = -969.94068648 Ry estimated scf accuracy < 0.23081186 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.7 total cpu time spent up to now is 96.3 secs total energy = -969.89717949 Ry Harris-Foulkes estimate = -969.91356097 Ry estimated scf accuracy < 0.04411523 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 6.4 total cpu time spent up to now is 120.8 secs total energy = -969.89344412 Ry Harris-Foulkes estimate = -969.92243333 Ry estimated scf accuracy < 0.14892253 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 5.6 total cpu time spent up to now is 139.7 secs total energy = -969.90895720 Ry Harris-Foulkes estimate = -969.91132540 Ry estimated scf accuracy < 0.01165973 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-06, avg # of iterations = 5.2 total cpu time spent up to now is 157.1 secs total energy = -969.91059689 Ry Harris-Foulkes estimate = -969.91084204 Ry estimated scf accuracy < 0.00119563 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.80E-07, avg # of iterations = 9.0 total cpu time spent up to now is 183.4 secs total energy = -969.91100951 Ry Harris-Foulkes estimate = -969.91103708 Ry estimated scf accuracy < 0.00009768 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-08, avg # of iterations = 4.0 total cpu time spent up to now is 200.9 secs total energy = -969.91101445 Ry Harris-Foulkes estimate = -969.91102392 Ry estimated scf accuracy < 0.00003024 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 5.1 total cpu time spent up to now is 221.4 secs total energy = -969.91102105 Ry Harris-Foulkes estimate = -969.91102251 Ry estimated scf accuracy < 0.00000354 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 5.0 total cpu time spent up to now is 243.1 secs total energy = -969.91102174 Ry Harris-Foulkes estimate = -969.91102283 Ry estimated scf accuracy < 0.00000325 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.7 total cpu time spent up to now is 258.9 secs total energy = -969.91102208 Ry Harris-Foulkes estimate = -969.91102216 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 5.8 total cpu time spent up to now is 284.2 secs total energy = -969.91102230 Ry Harris-Foulkes estimate = -969.91102238 Ry estimated scf accuracy < 0.00000037 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.2 total cpu time spent up to now is 298.4 secs total energy = -969.91102228 Ry Harris-Foulkes estimate = -969.91102231 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 4.1 total cpu time spent up to now is 317.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24309 PWs) bands (ev): -70.9967 -70.9967 -70.9946 -70.9946 -42.3394 -42.3394 -42.3317 -42.3317 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7785 -40.7785 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3266 -21.3266 -21.3157 -21.3157 -21.3157 -21.3157 -21.2811 -21.2811 -20.8515 -20.8515 -20.8355 -20.8355 -20.8114 -20.8114 -20.8114 -20.8114 -20.7724 -20.7724 -20.7724 -20.7724 -20.7663 -20.7663 -20.7663 -20.7663 -5.9998 -5.9998 -4.9746 -4.9746 -4.9147 -4.9147 -4.9127 -4.9127 -4.9127 -4.9127 -4.8448 -4.8448 -4.8432 -4.8432 -4.8432 -4.8432 1.7360 1.7360 2.5313 2.5313 2.5334 2.5334 2.5334 2.5334 2.5345 2.5345 3.2568 3.2568 3.2568 3.2568 4.2088 4.2088 4.2367 4.2367 4.2368 4.2368 4.4355 4.4355 4.4355 4.4355 4.4545 4.4545 4.4545 4.4545 4.4773 4.4773 4.8954 4.8954 4.9276 4.9276 4.9276 4.9276 5.3808 5.3808 5.4284 5.4284 5.4285 5.4285 5.7889 5.7889 5.8335 5.8335 5.8335 5.8335 6.9763 6.9763 6.9763 6.9763 7.3853 7.3853 7.3853 7.3853 7.6790 7.6790 7.6790 7.6790 7.7139 7.7139 8.0847 8.0847 8.3150 8.3150 8.3150 8.3150 8.3264 8.3264 8.4111 8.4111 8.4111 8.4111 9.1917 9.1917 9.1917 9.1917 9.1998 9.1998 10.0959 10.0978 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 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 24327 PWs) bands (ev): -70.9967 -70.9967 -70.9955 -70.9955 -42.3386 -42.3386 -42.3324 -42.3324 -42.3317 -42.3317 -42.3317 -42.3317 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3239 -21.3239 -21.3155 -21.3155 -21.3129 -21.3129 -21.2847 -21.2847 -20.8483 -20.8483 -20.8317 -20.8317 -20.8121 -20.8121 -20.8061 -20.8061 -20.7801 -20.7801 -20.7753 -20.7753 -20.7691 -20.7691 -20.7673 -20.7673 -5.8766 -5.8766 -5.0995 -5.0995 -4.9536 -4.9536 -4.9274 -4.9274 -4.9245 -4.9245 -4.8592 -4.8592 -4.8337 -4.8337 -4.8332 -4.8332 1.9868 1.9868 2.6032 2.6032 2.7113 2.7113 2.7124 2.7124 2.8533 2.8533 3.3273 3.3273 3.3291 3.3291 4.0785 4.0785 4.1190 4.1190 4.1221 4.1221 4.1924 4.1924 4.2811 4.2811 4.2888 4.2888 4.5845 4.5845 4.5927 4.5927 4.7669 4.7669 4.7850 4.7850 4.7926 4.7926 5.1531 5.1531 5.1858 5.1858 5.2649 5.2649 5.5818 5.5818 5.7227 5.7227 5.7551 5.7551 7.1867 7.1867 7.1894 7.1894 7.3585 7.3585 7.3701 7.3701 7.5856 7.5856 7.6344 7.6344 7.7574 7.7574 7.7756 7.7756 8.1355 8.1355 8.1536 8.1536 8.6069 8.6069 8.6414 8.6414 8.6420 8.6420 9.3707 9.3707 9.3731 9.3731 9.4466 9.4466 9.9257 9.9259 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 0.0080 0.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 24320 PWs) bands (ev): -70.9970 -70.9970 -70.9950 -70.9950 -42.3375 -42.3375 -42.3335 -42.3335 -42.3317 -42.3317 -42.3317 -42.3317 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3219 -21.3219 -21.3152 -21.3152 -21.3075 -21.3075 -21.2900 -21.2900 -20.8465 -20.8465 -20.8207 -20.8207 -20.8159 -20.8159 -20.7971 -20.7971 -20.7913 -20.7913 -20.7836 -20.7836 -20.7701 -20.7701 -20.7677 -20.7677 -5.6514 -5.6514 -5.3663 -5.3663 -4.9599 -4.9599 -4.9382 -4.9382 -4.9343 -4.9343 -4.8667 -4.8667 -4.8263 -4.8263 -4.8247 -4.8247 2.3908 2.3908 2.6234 2.6234 2.9752 2.9752 2.9759 2.9759 3.2120 3.2120 3.4135 3.4135 3.4263 3.4263 3.8317 3.8317 3.8426 3.8426 3.8855 3.8855 4.2669 4.2669 4.3030 4.3030 4.3104 4.3104 4.3180 4.3180 4.5053 4.5053 4.5141 4.5141 4.6525 4.6525 4.6588 4.6588 4.7041 4.7041 5.0360 5.0360 5.0678 5.0678 5.6594 5.6594 5.6936 5.6936 5.7123 5.7123 7.2470 7.2470 7.2913 7.2913 7.3205 7.3205 7.4516 7.4516 7.4890 7.4890 7.6048 7.6048 7.8338 7.8338 7.8522 7.8522 7.9229 7.9229 7.9532 7.9532 8.8627 8.8627 8.8628 8.8628 9.1507 9.1507 9.2526 9.2526 9.6169 9.6169 9.6219 9.6219 9.6706 9.6710 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 0.9935 0.9935 0.9070 0.9070 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 0.2887-0.1021 ( 24327 PWs) bands (ev): -70.9967 -70.9967 -70.9955 -70.9955 -42.3386 -42.3386 -42.3325 -42.3325 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3239 -21.3239 -21.3154 -21.3154 -21.3129 -21.3129 -21.2847 -21.2847 -20.8483 -20.8483 -20.8318 -20.8318 -20.8121 -20.8121 -20.8061 -20.8061 -20.7802 -20.7802 -20.7753 -20.7753 -20.7691 -20.7691 -20.7673 -20.7673 -5.8766 -5.8766 -5.0995 -5.0995 -4.9536 -4.9536 -4.9274 -4.9274 -4.9245 -4.9245 -4.8591 -4.8591 -4.8338 -4.8338 -4.8332 -4.8332 1.9868 1.9868 2.6032 2.6032 2.7114 2.7114 2.7124 2.7124 2.8533 2.8533 3.3273 3.3273 3.3291 3.3291 4.0785 4.0785 4.1190 4.1190 4.1221 4.1221 4.1924 4.1924 4.2811 4.2811 4.2888 4.2888 4.5845 4.5845 4.5927 4.5927 4.7669 4.7669 4.7850 4.7850 4.7926 4.7926 5.1531 5.1531 5.1858 5.1858 5.2649 5.2649 5.5818 5.5818 5.7228 5.7228 5.7551 5.7551 7.1867 7.1867 7.1894 7.1894 7.3585 7.3585 7.3701 7.3701 7.5856 7.5856 7.6344 7.6344 7.7574 7.7574 7.7756 7.7756 8.1355 8.1355 8.1535 8.1535 8.6069 8.6069 8.6414 8.6414 8.6420 8.6420 9.3707 9.3707 9.3731 9.3731 9.4465 9.4465 9.9258 9.9260 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 0.0080 0.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 24309 PWs) bands (ev): -70.9959 -70.9959 -70.9956 -70.9956 -42.3383 -42.3383 -42.3328 -42.3328 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3227 -21.3227 -21.3159 -21.3159 -21.3115 -21.3115 -21.2860 -21.2860 -20.8458 -20.8458 -20.8330 -20.8330 -20.8082 -20.8082 -20.8075 -20.8075 -20.7806 -20.7806 -20.7768 -20.7768 -20.7704 -20.7704 -20.7688 -20.7688 -5.8359 -5.8359 -5.0745 -5.0745 -4.9856 -4.9856 -4.9425 -4.9425 -4.9411 -4.9411 -4.9076 -4.9076 -4.8216 -4.8216 -4.8200 -4.8200 2.0712 2.0712 2.6331 2.6331 2.8109 2.8109 2.8431 2.8431 2.8465 2.8465 3.3165 3.3165 3.4300 3.4300 3.8391 3.8391 4.1279 4.1279 4.1468 4.1468 4.2272 4.2272 4.3081 4.3081 4.3154 4.3154 4.4655 4.4655 4.5228 4.5228 4.7941 4.7941 4.8015 4.8015 4.8577 4.8577 4.8755 4.8755 5.1496 5.1496 5.3383 5.3383 5.3456 5.3456 5.7485 5.7485 5.7621 5.7621 7.1004 7.1004 7.3102 7.3102 7.3121 7.3121 7.4067 7.4067 7.6075 7.6075 7.6935 7.6935 7.7415 7.7415 7.7654 7.7654 7.9264 7.9264 7.9412 7.9412 8.5904 8.5904 8.7530 8.7530 8.9297 8.9297 9.0770 9.0770 9.6109 9.6109 9.6214 9.6214 9.9991 9.9992 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 0.9998 0.9998 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 24331 PWs) bands (ev): -70.9966 -70.9966 -70.9959 -70.9959 -42.3369 -42.3369 -42.3341 -42.3341 -42.3317 -42.3317 -42.3317 -42.3317 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3203 -21.3203 -21.3159 -21.3159 -21.3052 -21.3052 -21.2924 -21.2924 -20.8433 -20.8433 -20.8252 -20.8252 -20.8115 -20.8115 -20.7965 -20.7965 -20.7923 -20.7923 -20.7813 -20.7813 -20.7748 -20.7748 -20.7690 -20.7690 -5.6063 -5.6063 -5.2921 -5.2921 -5.0950 -5.0950 -4.9787 -4.9787 -4.9531 -4.9531 -4.8386 -4.8386 -4.8143 -4.8143 -4.8111 -4.8111 2.4835 2.4835 2.7662 2.7662 2.9821 2.9821 3.1284 3.1284 3.2076 3.2076 3.4916 3.4916 3.5289 3.5289 3.5558 3.5558 3.8790 3.8790 3.9247 3.9247 4.0901 4.0901 4.2412 4.2412 4.2655 4.2655 4.3242 4.3242 4.3955 4.3955 4.5838 4.5838 4.6101 4.6101 4.7065 4.7065 4.8096 4.8096 4.9613 4.9613 5.3169 5.3169 5.3899 5.3899 5.4374 5.4374 5.7306 5.7306 7.2713 7.2713 7.3158 7.3158 7.3500 7.3500 7.3870 7.3870 7.4537 7.4537 7.5332 7.5332 7.7388 7.7388 7.7989 7.7989 7.8243 7.8243 7.8529 7.8529 8.8307 8.8307 9.0879 9.0879 9.0972 9.0972 9.3906 9.3906 9.5710 9.5710 9.6014 9.6014 9.8105 9.8105 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 0.9999 0.9999 0.9924 0.9924 0.2759 0.2759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 24326 PWs) bands (ev): -70.9962 -70.9962 -70.9960 -70.9960 -42.3375 -42.3375 -42.3336 -42.3336 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3214 -21.3214 -21.3155 -21.3155 -21.3079 -21.3079 -21.2898 -21.2898 -20.8452 -20.8452 -20.8253 -20.8253 -20.8135 -20.8135 -20.7989 -20.7989 -20.7898 -20.7898 -20.7772 -20.7772 -20.7747 -20.7747 -20.7683 -20.7683 -5.6964 -5.6964 -5.2091 -5.2091 -5.0978 -5.0978 -4.9647 -4.9647 -4.9398 -4.9398 -4.8261 -4.8261 -4.8218 -4.8218 -4.8127 -4.8127 2.3289 2.3289 2.7033 2.7033 2.9267 2.9267 3.0828 3.0828 3.1034 3.1034 3.4125 3.4125 3.4287 3.4287 3.6328 3.6328 3.9381 3.9381 4.0348 4.0348 4.1229 4.1229 4.2811 4.2811 4.2885 4.2885 4.3287 4.3287 4.4807 4.4807 4.6189 4.6189 4.6842 4.6842 4.7014 4.7014 4.9597 4.9597 5.0396 5.0396 5.2683 5.2683 5.4528 5.4528 5.5034 5.5034 5.6835 5.6835 7.3177 7.3177 7.3258 7.3258 7.3566 7.3566 7.3837 7.3837 7.4019 7.4019 7.5872 7.5872 7.7073 7.7073 7.7529 7.7529 7.8182 7.8182 8.0779 8.0779 8.8340 8.8340 9.0055 9.0055 9.0408 9.0408 9.3100 9.3100 9.4599 9.4599 9.5918 9.5918 9.7200 9.7200 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 0.9998 0.9998 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 24320 PWs) bands (ev): -70.9970 -70.9970 -70.9950 -70.9950 -42.3375 -42.3375 -42.3336 -42.3336 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3219 -21.3219 -21.3151 -21.3151 -21.3076 -21.3076 -21.2900 -21.2900 -20.8465 -20.8465 -20.8206 -20.8206 -20.8160 -20.8160 -20.7971 -20.7971 -20.7912 -20.7912 -20.7837 -20.7837 -20.7701 -20.7701 -20.7677 -20.7677 -5.6514 -5.6514 -5.3664 -5.3664 -4.9599 -4.9599 -4.9382 -4.9382 -4.9343 -4.9343 -4.8667 -4.8667 -4.8264 -4.8264 -4.8247 -4.8247 2.3908 2.3908 2.6234 2.6234 2.9752 2.9752 2.9760 2.9760 3.2120 3.2120 3.4135 3.4135 3.4263 3.4263 3.8317 3.8317 3.8426 3.8426 3.8855 3.8855 4.2669 4.2669 4.3030 4.3030 4.3104 4.3104 4.3180 4.3180 4.5053 4.5053 4.5141 4.5141 4.6526 4.6526 4.6589 4.6589 4.7041 4.7041 5.0360 5.0360 5.0678 5.0678 5.6594 5.6594 5.6936 5.6936 5.7123 5.7123 7.2470 7.2470 7.2913 7.2913 7.3205 7.3205 7.4516 7.4516 7.4890 7.4890 7.6048 7.6048 7.8338 7.8338 7.8522 7.8522 7.9229 7.9229 7.9532 7.9532 8.8628 8.8628 8.8629 8.8629 9.1507 9.1507 9.2525 9.2525 9.6169 9.6169 9.6219 9.6220 9.6709 9.6716 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 0.9935 0.9935 0.9070 0.9070 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 = 0.0000-0.5774 0.5103 ( 24331 PWs) bands (ev): -70.9966 -70.9966 -70.9959 -70.9959 -42.3369 -42.3369 -42.3342 -42.3342 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3203 -21.3203 -21.3159 -21.3159 -21.3053 -21.3053 -21.2924 -21.2924 -20.8433 -20.8433 -20.8252 -20.8252 -20.8115 -20.8115 -20.7965 -20.7965 -20.7923 -20.7923 -20.7813 -20.7813 -20.7748 -20.7748 -20.7690 -20.7690 -5.6063 -5.6063 -5.2922 -5.2922 -5.0950 -5.0950 -4.9787 -4.9787 -4.9531 -4.9531 -4.8387 -4.8387 -4.8143 -4.8143 -4.8111 -4.8111 2.4835 2.4835 2.7662 2.7662 2.9821 2.9821 3.1284 3.1284 3.2077 3.2077 3.4916 3.4916 3.5289 3.5289 3.5558 3.5558 3.8790 3.8790 3.9247 3.9247 4.0901 4.0901 4.2412 4.2412 4.2655 4.2655 4.3242 4.3242 4.3955 4.3955 4.5838 4.5838 4.6101 4.6101 4.7065 4.7065 4.8096 4.8096 4.9613 4.9613 5.3169 5.3169 5.3899 5.3899 5.4374 5.4374 5.7306 5.7306 7.2713 7.2713 7.3158 7.3158 7.3500 7.3500 7.3870 7.3870 7.4537 7.4537 7.5332 7.5332 7.7388 7.7388 7.7989 7.7989 7.8243 7.8243 7.8529 7.8529 8.8307 8.8307 9.0879 9.0879 9.0972 9.0972 9.3906 9.3906 9.5710 9.5710 9.6014 9.6014 9.8105 9.8105 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 0.9999 0.9999 0.9924 0.9924 0.2759 0.2759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 24404 PWs) bands (ev): -70.9977 -70.9977 -70.9977 -70.9977 -42.3356 -42.3356 -42.3355 -42.3355 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5769 -39.5769 -39.5769 -39.5769 -21.3178 -21.3178 -21.3178 -21.3178 -21.2988 -21.2988 -21.2987 -21.2987 -20.8350 -20.8350 -20.8349 -20.8349 -20.7998 -20.7998 -20.7998 -20.7998 -20.7906 -20.7906 -20.7906 -20.7906 -20.7720 -20.7720 -20.7720 -20.7720 -5.4423 -5.4423 -5.4422 -5.4422 -4.9958 -4.9958 -4.9958 -4.9958 -4.9671 -4.9671 -4.9671 -4.9671 -4.8003 -4.8003 -4.8002 -4.8002 2.7244 2.7244 2.7245 2.7245 3.0889 3.0889 3.0889 3.0889 3.3218 3.3218 3.3219 3.3219 3.8869 3.8869 3.8869 3.8869 3.9413 3.9413 3.9414 3.9414 3.9590 3.9590 3.9590 3.9590 4.0885 4.0885 4.0885 4.0885 4.4459 4.4459 4.4459 4.4459 4.7409 4.7409 4.7409 4.7409 4.8123 4.8123 4.8123 4.8123 5.0592 5.0592 5.0592 5.0592 5.7795 5.7795 5.7795 5.7795 7.3009 7.3009 7.3009 7.3009 7.3517 7.3517 7.3517 7.3517 7.4544 7.4544 7.4544 7.4544 7.6980 7.6980 7.6980 7.6980 7.8059 7.8059 7.8059 7.8059 8.7450 8.7450 8.7450 8.7450 9.4956 9.4956 9.4956 9.4956 9.7653 9.7653 9.7653 9.7653 9.8420 9.8420 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 0.9920 0.9920 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 24331 PWs) bands (ev): -70.9966 -70.9966 -70.9959 -70.9959 -42.3369 -42.3369 -42.3342 -42.3342 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3203 -21.3203 -21.3159 -21.3159 -21.3053 -21.3053 -21.2924 -21.2924 -20.8433 -20.8433 -20.8252 -20.8252 -20.8115 -20.8115 -20.7964 -20.7964 -20.7923 -20.7923 -20.7813 -20.7813 -20.7748 -20.7748 -20.7690 -20.7690 -5.6063 -5.6063 -5.2922 -5.2922 -5.0950 -5.0950 -4.9787 -4.9787 -4.9531 -4.9531 -4.8386 -4.8386 -4.8142 -4.8142 -4.8111 -4.8111 2.4835 2.4835 2.7662 2.7662 2.9821 2.9821 3.1284 3.1284 3.2076 3.2076 3.4916 3.4916 3.5289 3.5289 3.5558 3.5558 3.8790 3.8790 3.9247 3.9247 4.0901 4.0901 4.2412 4.2412 4.2655 4.2655 4.3242 4.3242 4.3955 4.3955 4.5838 4.5838 4.6101 4.6101 4.7065 4.7065 4.8096 4.8096 4.9613 4.9613 5.3169 5.3169 5.3899 5.3899 5.4374 5.4374 5.7306 5.7306 7.2713 7.2713 7.3158 7.3158 7.3500 7.3500 7.3870 7.3870 7.4537 7.4537 7.5332 7.5332 7.7388 7.7388 7.7989 7.7989 7.8243 7.8243 7.8529 7.8529 8.8307 8.8307 9.0879 9.0879 9.0972 9.0972 9.3906 9.3906 9.5710 9.5710 9.6014 9.6014 9.8105 9.8105 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 0.9999 0.9999 0.9924 0.9924 0.2759 0.2759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 24326 PWs) bands (ev): -70.9962 -70.9962 -70.9960 -70.9960 -42.3375 -42.3375 -42.3336 -42.3336 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3213 -21.3213 -21.3155 -21.3155 -21.3080 -21.3080 -21.2898 -21.2898 -20.8452 -20.8452 -20.8253 -20.8253 -20.8135 -20.8135 -20.7989 -20.7989 -20.7898 -20.7898 -20.7772 -20.7772 -20.7747 -20.7747 -20.7683 -20.7683 -5.6964 -5.6964 -5.2091 -5.2091 -5.0978 -5.0978 -4.9647 -4.9647 -4.9399 -4.9399 -4.8261 -4.8261 -4.8218 -4.8218 -4.8127 -4.8127 2.3289 2.3289 2.7033 2.7033 2.9267 2.9267 3.0828 3.0828 3.1034 3.1034 3.4125 3.4125 3.4287 3.4287 3.6328 3.6328 3.9381 3.9381 4.0349 4.0349 4.1229 4.1229 4.2811 4.2811 4.2885 4.2885 4.3286 4.3286 4.4807 4.4807 4.6189 4.6189 4.6843 4.6843 4.7014 4.7014 4.9597 4.9597 5.0396 5.0396 5.2683 5.2683 5.4528 5.4528 5.5034 5.5034 5.6835 5.6835 7.3177 7.3177 7.3258 7.3258 7.3566 7.3566 7.3837 7.3837 7.4019 7.4019 7.5872 7.5872 7.7073 7.7073 7.7529 7.7529 7.8182 7.8182 8.0779 8.0779 8.8340 8.8340 9.0055 9.0055 9.0408 9.0408 9.3100 9.3100 9.4599 9.4599 9.5918 9.5918 9.7200 9.7200 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 0.9998 0.9998 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 24312 PWs) bands (ev): -70.9959 -70.9959 -70.9959 -70.9959 -42.3356 -42.3356 -42.3355 -42.3355 -42.3317 -42.3317 -42.3316 -42.3316 -40.7786 -40.7786 -40.7786 -40.7786 -39.5769 -39.5769 -39.5769 -39.5769 -39.5768 -39.5768 -39.5768 -39.5768 -21.3191 -21.3191 -21.3163 -21.3163 -21.2997 -21.2997 -21.2980 -21.2980 -20.8418 -20.8418 -20.8221 -20.8221 -20.8133 -20.8133 -20.7957 -20.7957 -20.7911 -20.7911 -20.7812 -20.7812 -20.7802 -20.7802 -20.7694 -20.7694 -5.4119 -5.4119 -5.4111 -5.4111 -5.1277 -5.1277 -5.1264 -5.1264 -4.8545 -4.8545 -4.8514 -4.8514 -4.8143 -4.8143 -4.8121 -4.8121 2.7961 2.7961 2.7968 2.7968 3.0142 3.0142 3.0207 3.0207 3.4915 3.4915 3.4932 3.4932 3.6630 3.6630 3.6737 3.6737 3.6930 3.6930 3.7052 3.7052 4.0365 4.0365 4.0547 4.0547 4.2005 4.2005 4.2275 4.2275 4.4530 4.4530 4.4660 4.4660 4.6440 4.6440 4.6452 4.6452 4.9510 4.9510 4.9631 4.9631 5.3696 5.3696 5.3829 5.3829 5.4181 5.4181 5.4316 5.4316 7.2735 7.2735 7.3201 7.3201 7.3845 7.3845 7.4291 7.4291 7.4380 7.4380 7.4689 7.4689 7.6370 7.6370 7.6589 7.6589 7.8417 7.8417 7.8703 7.8703 9.1411 9.1411 9.1455 9.1455 9.1812 9.1812 9.1859 9.1859 9.6858 9.6858 9.6935 9.6935 9.8109 9.8117 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 0.9987 0.9987 0.9976 0.9976 0.9772 0.9772 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5200 ev ! total energy = -969.91102231 Ry Harris-Foulkes estimate = -969.91102231 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -492.10344538 Ry hartree contribution = 280.77821145 Ry xc contribution = -156.22447511 Ry ewald contribution = -602.36072590 Ry smearing contrib. (-TS) = -0.00058738 Ry convergence has been achieved in 15 iterations Writing output data file Sc2MnS4.save init_run : 6.95s CPU 7.24s WALL ( 1 calls) electrons : 303.67s CPU 307.66s WALL ( 1 calls) Called by init_run: wfcinit : 6.36s CPU 6.53s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 263.96s CPU 265.82s WALL ( 15 calls) sum_band : 36.06s CPU 37.20s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.24s CPU 0.23s WALL ( 16 calls) newd : 3.18s CPU 4.17s WALL ( 16 calls) mix_rho : 0.20s CPU 0.21s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.64s WALL ( 403 calls) cegterg : 252.69s CPU 254.47s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.88s CPU 2.86s WALL ( 195 calls) addusdens : 1.08s CPU 1.95s WALL ( 15 calls) Called by *egterg: h_psi : 176.79s CPU 178.14s WALL ( 1136 calls) s_psi : 13.64s CPU 13.73s WALL ( 1136 calls) g_psi : 0.19s CPU 0.21s WALL ( 928 calls) cdiaghg : 41.92s CPU 42.17s WALL ( 1123 calls) cegterg:over : 10.04s CPU 10.04s WALL ( 928 calls) cegterg:upda : 8.36s CPU 8.30s WALL ( 928 calls) cegterg:last : 2.58s CPU 2.59s WALL ( 195 calls) cdiaghg:chol : 2.05s CPU 2.06s WALL ( 1123 calls) cdiaghg:inve : 1.56s CPU 1.61s WALL ( 1123 calls) cdiaghg:para : 3.22s CPU 3.25s WALL ( 2246 calls) Called by h_psi: h_psi:vloc : 150.01s CPU 151.38s WALL ( 1136 calls) h_psi:vnl : 26.32s CPU 26.38s WALL ( 1136 calls) add_vuspsi : 13.93s CPU 13.90s WALL ( 1136 calls) General routines calbec : 16.51s CPU 16.64s WALL ( 1331 calls) fft : 0.63s CPU 0.66s WALL ( 480 calls) ffts : 0.14s CPU 0.12s WALL ( 124 calls) fftw : 168.08s CPU 169.90s WALL ( 372008 calls) interpolate : 0.28s CPU 0.28s WALL ( 124 calls) Parallel routines fft_scatter : 73.01s CPU 73.74s WALL ( 372612 calls) PWSCF : 5m19.77s CPU 5m26.16s WALL This run was terminated on: 7:50:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=