Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:24:30 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 30 20 5 2400 1376 195 Max 31 21 6 2411 1401 210 Sum 2173 1507 421 172943 100053 14645 bravais-lattice index = 14 lattice parameter (alat) = 10.8905 a.u. unit-cell volume = 2373.2544 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 10.890491 celldm(2)= 1.000000 celldm(3)= 2.121638 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.121638 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.471334 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Ta 13.00 180.94790 Ta( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0608190 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0608190 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0608190 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0608190 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0608190 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0608190 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.1571113), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1571113), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1571113), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1571113), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1571113), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 172943 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 100053 G-vectors FFT dimensions: ( 48, 48, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 358, 200) NL pseudopotentials 1.86 Mb ( 179, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2406) G-vector shells 0.01 Mb ( 1183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 358, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 4.15 Mb ( 680, 2, 200) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 165.99358, renormalised to 166.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.3 secs total energy = -1218.35299000 Ry Harris-Foulkes estimate = -1218.88612412 Ry estimated scf accuracy < 0.84510705 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 5.5 total cpu time spent up to now is 67.3 secs total energy = -1216.57596537 Ry Harris-Foulkes estimate = -1219.65998950 Ry estimated scf accuracy < 23.49051893 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 4.0 total cpu time spent up to now is 89.3 secs total energy = -1218.23299251 Ry Harris-Foulkes estimate = -1219.14769944 Ry estimated scf accuracy < 9.03651449 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 104.9 secs total energy = -1218.64343279 Ry Harris-Foulkes estimate = -1218.72082520 Ry estimated scf accuracy < 0.23390270 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 2.3 total cpu time spent up to now is 120.8 secs total energy = -1218.67623669 Ry Harris-Foulkes estimate = -1218.67980183 Ry estimated scf accuracy < 0.01645677 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-06, avg # of iterations = 9.1 total cpu time spent up to now is 147.9 secs total energy = -1218.67629997 Ry Harris-Foulkes estimate = -1218.67984633 Ry estimated scf accuracy < 0.00893360 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-06, avg # of iterations = 6.1 total cpu time spent up to now is 172.3 secs total energy = -1218.67758008 Ry Harris-Foulkes estimate = -1218.67994170 Ry estimated scf accuracy < 0.00789461 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 3.4 total cpu time spent up to now is 188.1 secs total energy = -1218.67866999 Ry Harris-Foulkes estimate = -1218.67871571 Ry estimated scf accuracy < 0.00011987 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 4.1 total cpu time spent up to now is 208.5 secs total energy = -1218.67872015 Ry Harris-Foulkes estimate = -1218.67872639 Ry estimated scf accuracy < 0.00002216 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.0 total cpu time spent up to now is 222.3 secs total energy = -1218.67872076 Ry Harris-Foulkes estimate = -1218.67872204 Ry estimated scf accuracy < 0.00000374 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 3.7 total cpu time spent up to now is 240.9 secs total energy = -1218.67872173 Ry Harris-Foulkes estimate = -1218.67872179 Ry estimated scf accuracy < 0.00000035 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.9 total cpu time spent up to now is 254.0 secs total energy = -1218.67872171 Ry Harris-Foulkes estimate = -1218.67872175 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 3.1 total cpu time spent up to now is 271.0 secs total energy = -1218.67872174 Ry Harris-Foulkes estimate = -1218.67872174 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-12, avg # of iterations = 2.0 total cpu time spent up to now is 284.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12463 PWs) bands (ev): -56.7911 -56.7911 -56.7911 -56.7911 -56.7797 -56.7797 -56.7797 -56.7797 -56.6783 -56.6783 -56.6782 -56.6782 -29.7290 -29.7290 -29.7289 -29.7289 -29.6945 -29.6945 -29.6945 -29.6945 -29.5965 -29.5965 -29.5964 -29.5964 -21.1700 -21.1700 -21.1699 -21.1699 -21.0881 -21.0881 -21.0881 -21.0881 -21.0807 -21.0807 -21.0806 -21.0806 -21.0573 -21.0573 -21.0570 -21.0570 -20.9741 -20.9741 -20.9740 -20.9740 -20.8298 -20.8298 -20.8297 -20.8297 -3.9494 -3.9494 -3.6708 -3.6708 -2.4764 -2.4764 -1.9633 -1.9633 -1.9338 -1.9338 -1.9223 -1.9223 -1.7242 -1.7242 -1.7118 -1.7118 -1.6123 -1.6123 -1.6022 -1.6022 -1.5980 -1.5980 -1.5874 -1.5874 3.8806 3.8806 5.0240 5.0240 5.1883 5.1883 5.2410 5.2410 5.2604 5.2604 5.2612 5.2612 5.2852 5.2852 5.4009 5.4009 5.5680 5.5680 5.7845 5.7845 5.9442 5.9442 6.0365 6.0365 6.1842 6.1842 6.3054 6.3054 6.3917 6.3917 6.5536 6.5536 6.6637 6.6637 6.8660 6.8660 6.9368 6.9368 7.1983 7.1983 7.4962 7.4962 7.6371 7.6371 7.7114 7.7114 7.7703 7.7703 7.8334 7.8334 7.9188 7.9188 8.0041 8.0041 8.2931 8.2931 8.2934 8.2934 8.3222 8.3222 8.3251 8.3251 8.8533 8.8533 8.9683 8.9683 8.9995 8.9995 9.1317 9.1317 9.9113 9.9113 9.9563 9.9563 10.5931 10.5931 10.6184 10.6184 10.6232 10.6232 10.6485 10.6485 10.8237 10.8237 11.1207 11.1207 11.1596 11.1596 11.2488 11.2488 11.2785 11.2785 11.4695 11.4695 11.7371 11.7371 11.9690 11.9690 12.1319 12.1319 12.2437 12.2437 12.2810 12.2810 13.0033 13.0033 13.0101 13.0101 13.0932 13.0932 13.1328 13.1328 13.8624 13.8624 13.9160 13.9160 13.9455 13.9455 14.0349 14.0349 14.1169 14.1169 14.1803 14.1803 14.4077 14.4077 14.5052 14.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1571 ( 12518 PWs) bands (ev): -56.7912 -56.7912 -56.7911 -56.7911 -56.7797 -56.7797 -56.7797 -56.7797 -56.6783 -56.6783 -56.6783 -56.6783 -29.7290 -29.7290 -29.7290 -29.7290 -29.6946 -29.6946 -29.6946 -29.6945 -29.5966 -29.5966 -29.5965 -29.5965 -21.1700 -21.1700 -21.1700 -21.1700 -21.0882 -21.0882 -21.0881 -21.0881 -21.0808 -21.0807 -21.0806 -21.0805 -21.0574 -21.0572 -21.0572 -21.0570 -20.9742 -20.9742 -20.9740 -20.9740 -20.8299 -20.8299 -20.8298 -20.8298 -3.8925 -3.8925 -3.7565 -3.7565 -2.3358 -2.3358 -2.0829 -2.0829 -1.9389 -1.9335 -1.9226 -1.9165 -1.7294 -1.7240 -1.7121 -1.7045 -1.6195 -1.6119 -1.6106 -1.6018 -1.5983 -1.5914 -1.5877 -1.5812 4.1242 4.1248 4.7048 4.7080 5.1771 5.1788 5.2299 5.2370 5.2451 5.2473 5.2566 5.2569 5.2682 5.2693 5.3400 5.3716 5.5312 5.5637 5.6771 5.6878 6.0081 6.0138 6.0673 6.0945 6.2455 6.2776 6.2823 6.3643 6.3917 6.4142 6.4428 6.5246 6.6358 6.6531 6.6891 6.8664 7.1336 7.1390 7.3989 7.4156 7.4939 7.4959 7.6086 7.6275 7.7015 7.7099 7.7591 7.7929 7.8454 7.8955 7.9145 8.0063 8.0076 8.0340 8.2010 8.2227 8.2423 8.2830 8.4326 8.4521 8.4637 8.5130 8.8366 8.9183 8.9387 8.9558 8.9900 9.0401 9.0479 9.0568 9.0634 9.1192 10.4579 10.4625 10.5862 10.5923 10.6017 10.6120 10.6200 10.6330 10.6498 10.6639 10.7390 10.7568 11.1186 11.1381 11.1515 11.1779 11.2393 11.2464 11.2656 11.2866 11.3397 11.6342 11.6481 11.8362 11.8404 12.0429 12.0866 12.2455 12.2818 12.2938 12.2938 12.2967 13.0121 13.0218 13.0280 13.0339 13.1110 13.1122 13.1208 13.1226 13.9182 13.9194 13.9279 13.9280 13.9380 13.9463 14.0015 14.0306 14.1520 14.1858 14.2262 14.2489 14.3341 14.3630 14.4452 14.4862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 12514 PWs) bands (ev): -56.7901 -56.7901 -56.7900 -56.7900 -56.7806 -56.7806 -56.7806 -56.7806 -56.6784 -56.6784 -56.6784 -56.6784 -29.7253 -29.7253 -29.7250 -29.7250 -29.6952 -29.6951 -29.6948 -29.6948 -29.6002 -29.6002 -29.6001 -29.6001 -21.1709 -21.1709 -21.1611 -21.1611 -21.1274 -21.1274 -21.1160 -21.1160 -21.0517 -21.0517 -21.0504 -21.0504 -21.0342 -21.0342 -21.0333 -21.0333 -20.9680 -20.9679 -20.9675 -20.9675 -20.8614 -20.8614 -20.8597 -20.8597 -3.7608 -3.7608 -3.4882 -3.4882 -2.4045 -2.4042 -2.0882 -2.0879 -2.0087 -2.0087 -1.9250 -1.9250 -1.8962 -1.8961 -1.8340 -1.8339 -1.7088 -1.7087 -1.6712 -1.6711 -1.6099 -1.6095 -1.6048 -1.6045 4.0836 4.0898 4.7423 4.7736 4.9773 4.9876 5.0532 5.0730 5.2564 5.2634 5.3850 5.3854 5.4414 5.4500 5.4876 5.4892 5.5069 5.5121 5.5337 5.5405 6.1212 6.1243 6.2939 6.2945 6.4155 6.4199 6.4669 6.4762 6.7631 6.7980 6.9335 6.9396 6.9923 7.0319 7.0676 7.1089 7.1313 7.1637 7.1918 7.2037 7.3693 7.3727 7.4256 7.4620 7.4702 7.5257 7.5722 7.6418 7.6672 7.6965 7.9118 7.9541 8.0844 8.1084 8.2006 8.2010 8.2961 8.3245 8.3736 8.4088 8.4808 8.5436 8.6462 8.6485 8.7098 8.7143 8.7464 8.7595 8.8686 8.8748 9.7908 9.7920 9.9298 9.9631 10.4293 10.4853 10.4861 10.4961 10.5372 10.5610 10.6138 10.6334 10.7577 10.8198 10.8930 10.8988 11.0140 11.0195 11.0605 11.0904 11.1735 11.1830 11.2435 11.2526 11.5145 11.5182 11.7869 11.8249 11.9339 11.9423 12.1280 12.1290 12.2573 12.2740 13.5289 13.5370 13.6124 13.6174 13.6818 13.6859 13.8161 13.8198 13.8302 13.8317 13.8579 13.8602 13.8931 13.8948 14.0498 14.0533 14.2866 14.2987 14.3643 14.3682 14.4749 14.4763 14.5441 14.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1571 ( 12501 PWs) bands (ev): -56.7901 -56.7901 -56.7900 -56.7900 -56.7806 -56.7806 -56.7806 -56.7806 -56.6784 -56.6784 -56.6784 -56.6784 -29.7253 -29.7253 -29.7250 -29.7250 -29.6951 -29.6951 -29.6947 -29.6947 -29.6001 -29.6001 -29.6001 -29.6001 -21.1709 -21.1709 -21.1611 -21.1611 -21.1274 -21.1274 -21.1160 -21.1160 -21.0517 -21.0517 -21.0504 -21.0504 -21.0341 -21.0341 -21.0334 -21.0334 -20.9679 -20.9679 -20.9675 -20.9675 -20.8614 -20.8614 -20.8596 -20.8596 -3.7055 -3.7055 -3.5727 -3.5727 -2.2720 -2.2712 -2.0865 -2.0840 -2.0355 -2.0345 -2.0073 -2.0071 -1.9103 -1.9101 -1.8383 -1.8373 -1.6796 -1.6789 -1.6523 -1.6517 -1.6319 -1.6302 -1.6185 -1.6171 4.3033 4.3095 4.7117 4.7343 4.9172 4.9774 5.0199 5.0506 5.1214 5.1351 5.2589 5.2719 5.4014 5.4084 5.4488 5.4524 5.4996 5.5080 5.5124 5.5210 6.1430 6.1592 6.2659 6.2805 6.3847 6.3890 6.5094 6.5225 6.8024 6.8268 6.9711 6.9802 7.0834 7.0951 7.1593 7.1720 7.2097 7.2412 7.2577 7.2883 7.3278 7.4174 7.4456 7.4674 7.4823 7.5447 7.5573 7.5842 7.7775 7.7897 7.9159 7.9501 8.0049 8.0279 8.2091 8.2386 8.3004 8.3318 8.3509 8.3931 8.5284 8.5434 8.6388 8.6521 8.6713 8.6839 8.7137 8.7242 8.9330 8.9502 9.2493 9.2674 10.2722 10.3002 10.4233 10.4411 10.4714 10.4996 10.5401 10.5934 10.6293 10.6617 10.6977 10.7282 10.8584 10.9200 10.9500 10.9722 11.0647 11.0839 11.1105 11.1373 11.3402 11.4189 11.5791 11.6225 11.6597 11.7438 11.8801 11.9355 12.1749 12.1935 12.2480 12.2562 13.6389 13.6571 13.6653 13.6742 13.6820 13.7025 13.7928 13.8064 13.8154 13.8206 13.8311 13.8468 13.9454 13.9556 14.1129 14.1226 14.2201 14.2448 14.3421 14.3453 14.3942 14.4005 14.5231 14.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.1266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 12502 PWs) bands (ev): -56.7876 -56.7876 -56.7876 -56.7876 -56.7828 -56.7828 -56.7827 -56.7827 -56.6787 -56.6787 -56.6787 -56.6787 -29.7171 -29.7171 -29.7163 -29.7163 -29.6980 -29.6980 -29.6970 -29.6970 -29.6062 -29.6062 -29.6061 -29.6061 -21.1739 -21.1739 -21.1640 -21.1640 -21.1132 -21.1132 -21.1045 -21.1045 -21.0552 -21.0552 -21.0513 -21.0513 -21.0031 -21.0031 -20.9972 -20.9972 -20.9546 -20.9546 -20.9519 -20.9519 -20.9206 -20.9206 -20.9148 -20.9148 -3.2536 -3.2536 -3.0044 -3.0044 -2.6035 -2.6031 -2.3953 -2.3948 -2.2003 -2.1998 -2.0928 -2.0925 -2.0120 -2.0114 -1.9319 -1.9316 -1.8233 -1.8233 -1.7409 -1.7405 -1.6971 -1.6967 -1.6539 -1.6539 4.4120 4.4250 4.4980 4.4986 4.6106 4.6282 5.0498 5.0535 5.4581 5.4596 5.5306 5.5358 5.8141 5.8162 5.8682 5.8900 5.9076 5.9108 5.9542 5.9756 6.1673 6.1988 6.2840 6.3142 6.3644 6.3830 6.3890 6.4047 6.4910 6.4936 6.5022 6.5032 6.7564 6.7687 7.0163 7.0283 7.3093 7.3133 7.3522 7.3621 7.4232 7.4257 7.4607 7.4759 7.6094 7.6280 7.7918 7.8092 7.8901 7.9359 7.9757 7.9852 8.1368 8.1447 8.1948 8.1955 8.2096 8.2151 8.3144 8.3241 8.4795 8.4919 8.6402 8.6648 8.7334 8.7783 8.8971 8.8983 9.1597 9.1709 9.5241 9.5330 9.8290 9.8763 10.0510 10.0894 10.2767 10.2845 10.3395 10.3614 10.4170 10.4288 10.5949 10.6137 10.7000 10.7293 10.7470 10.7509 10.8229 10.8298 10.9570 10.9586 11.2748 11.2831 11.5580 11.5606 11.6496 11.6719 11.8538 11.8881 11.9312 11.9332 12.2408 12.2471 13.3323 13.3341 13.4205 13.4214 13.6974 13.7043 13.8860 13.8944 14.0693 14.0738 14.1335 14.1367 14.2599 14.2623 14.3001 14.3205 14.3974 14.4006 14.4736 14.4848 14.5291 14.5375 14.6183 14.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1571 ( 12509 PWs) bands (ev): -56.7876 -56.7876 -56.7876 -56.7876 -56.7828 -56.7828 -56.7828 -56.7828 -56.6787 -56.6787 -56.6787 -56.6787 -29.7171 -29.7171 -29.7163 -29.7163 -29.6980 -29.6980 -29.6970 -29.6970 -29.6062 -29.6062 -29.6061 -29.6061 -21.1739 -21.1739 -21.1640 -21.1640 -21.1132 -21.1132 -21.1045 -21.1045 -21.0552 -21.0552 -21.0513 -21.0513 -21.0031 -21.0031 -20.9972 -20.9972 -20.9546 -20.9546 -20.9519 -20.9519 -20.9206 -20.9206 -20.9148 -20.9148 -3.2055 -3.2053 -3.0822 -3.0821 -2.5735 -2.5723 -2.4469 -2.4453 -2.1023 -2.0963 -2.0857 -2.0786 -2.0205 -2.0187 -1.9119 -1.9113 -1.8554 -1.8552 -1.7468 -1.7463 -1.7161 -1.7158 -1.6734 -1.6734 4.4373 4.4496 4.4754 4.4892 4.7955 4.8035 5.0838 5.1238 5.2933 5.3396 5.4839 5.5074 5.5994 5.6122 5.7110 5.7219 5.9051 5.9088 6.0004 6.0018 6.1092 6.1189 6.1763 6.1914 6.3841 6.3978 6.4211 6.4465 6.5436 6.5522 6.6156 6.6196 7.0630 7.0831 7.2017 7.2209 7.3108 7.3225 7.3483 7.3600 7.3981 7.4051 7.4419 7.4644 7.5895 7.5933 7.7175 7.7377 7.9025 7.9423 7.9476 7.9684 8.1243 8.1402 8.1537 8.1940 8.2187 8.2483 8.2648 8.2735 8.4754 8.5007 8.6779 8.7379 8.8056 8.8442 8.8528 8.8973 9.1311 9.1421 9.3241 9.3445 9.8665 9.9423 10.0115 10.0649 10.1748 10.2400 10.2562 10.2763 10.5070 10.5224 10.6233 10.6498 10.7185 10.7349 10.7508 10.7720 10.8470 10.8809 10.8970 10.9296 11.3758 11.4193 11.5330 11.5361 11.6390 11.6610 11.7416 11.7633 12.0146 12.0435 12.1545 12.1594 13.4271 13.4731 13.5329 13.5449 13.6929 13.7188 13.8254 13.8851 13.9049 13.9176 14.0814 14.1048 14.2539 14.2689 14.3375 14.3456 14.4107 14.4406 14.5099 14.5145 14.5421 14.5490 14.5586 14.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7745 0.1227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 12472 PWs) bands (ev): -56.7882 -56.7882 -56.7882 -56.7882 -56.7822 -56.7822 -56.7822 -56.7822 -56.6786 -56.6786 -56.6786 -56.6786 -29.7184 -29.7183 -29.7183 -29.7183 -29.6971 -29.6970 -29.6970 -29.6970 -29.6049 -29.6049 -29.6049 -29.6049 -21.1546 -21.1545 -21.1543 -21.1543 -21.1309 -21.1308 -21.1307 -21.1307 -21.0531 -21.0531 -21.0528 -21.0528 -21.0045 -21.0045 -21.0043 -21.0042 -20.9559 -20.9558 -20.9558 -20.9558 -20.9033 -20.9033 -20.9033 -20.9033 -3.4132 -3.4132 -3.1566 -3.1566 -2.3124 -2.3085 -2.2634 -2.2609 -2.2285 -2.2264 -2.1068 -2.1055 -2.1028 -2.1015 -1.8557 -1.8556 -1.8083 -1.8075 -1.7946 -1.7935 -1.6531 -1.6520 -1.6486 -1.6477 4.4132 4.4305 4.6469 4.6778 4.8616 4.8678 4.9028 4.9092 4.9943 5.0082 5.5614 5.5630 5.6825 5.6937 5.6998 5.7065 5.8892 5.8925 5.9225 5.9332 6.1427 6.1486 6.1542 6.1713 6.3929 6.4277 6.4405 6.4645 6.5638 6.5642 6.7082 6.7099 6.7962 6.8120 7.1072 7.1261 7.1820 7.1906 7.4101 7.4558 7.4818 7.5246 7.5335 7.6043 7.7502 7.8133 7.8289 7.8344 7.8941 7.9018 7.9774 7.9883 8.1506 8.2138 8.2181 8.2627 8.2994 8.3162 8.3557 8.3632 8.3847 8.4139 8.4449 8.4554 8.5008 8.5201 8.8390 8.9189 8.9496 8.9810 9.5451 9.5463 9.8410 9.8932 10.1390 10.1772 10.2977 10.3196 10.3278 10.3667 10.4761 10.4796 10.6387 10.6859 10.7626 10.7659 10.7872 10.8123 10.8232 10.8318 10.9973 11.0014 11.2539 11.2610 11.5320 11.5398 11.7045 11.7128 11.8359 11.8637 11.9197 11.9498 12.1872 12.2255 13.3682 13.3723 13.7088 13.7090 13.7750 13.8293 13.9012 13.9245 13.9617 13.9848 14.2287 14.2331 14.2873 14.2883 14.3007 14.3063 14.4316 14.4320 14.4672 14.4860 14.5503 14.5875 14.6054 14.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.1571 ( 12490 PWs) bands (ev): -56.7882 -56.7882 -56.7882 -56.7882 -56.7822 -56.7822 -56.7822 -56.7822 -56.6786 -56.6786 -56.6786 -56.6786 -29.7184 -29.7184 -29.7184 -29.7184 -29.6971 -29.6971 -29.6970 -29.6970 -29.6049 -29.6049 -29.6049 -29.6049 -21.1546 -21.1545 -21.1543 -21.1543 -21.1309 -21.1309 -21.1307 -21.1307 -21.0530 -21.0530 -21.0529 -21.0529 -21.0045 -21.0045 -21.0043 -21.0042 -20.9559 -20.9559 -20.9558 -20.9558 -20.9033 -20.9033 -20.9033 -20.9033 -3.3618 -3.3618 -3.2373 -3.2373 -2.2698 -2.2574 -2.2548 -2.2462 -2.1676 -2.1437 -2.1363 -2.1306 -2.1260 -2.1109 -1.9475 -1.9468 -1.7603 -1.7593 -1.7497 -1.7488 -1.6855 -1.6849 -1.6782 -1.6777 4.5613 4.5780 4.6748 4.6932 4.8875 4.8927 4.9127 4.9257 5.0000 5.0073 5.2785 5.2877 5.5867 5.5933 5.6589 5.6687 5.8205 5.8275 5.8936 5.9005 6.1208 6.1329 6.1759 6.1834 6.4170 6.4383 6.5244 6.5416 6.5717 6.5780 6.6468 6.6519 7.1224 7.1583 7.1910 7.2173 7.3221 7.3597 7.3713 7.3910 7.3970 7.4326 7.5826 7.6320 7.7050 7.7334 7.7525 7.7905 7.8662 7.8832 7.9322 7.9430 8.1543 8.1706 8.2328 8.2544 8.3136 8.3320 8.3467 8.3696 8.4019 8.4630 8.5451 8.6271 8.6534 8.6738 8.7568 8.7859 8.9053 8.9125 9.2146 9.2309 9.9619 10.0287 10.0784 10.1380 10.2344 10.2412 10.3514 10.3879 10.5078 10.5670 10.6358 10.6894 10.7259 10.7488 10.7714 10.8008 10.8441 10.9153 10.9262 10.9662 11.3480 11.3903 11.5342 11.5589 11.6421 11.6798 11.7719 11.8158 11.9859 12.0162 12.1084 12.1223 13.5211 13.5225 13.7260 13.7376 13.8826 13.9000 13.9456 13.9600 13.9828 14.0341 14.1099 14.1304 14.1672 14.1707 14.2083 14.2388 14.4357 14.4408 14.4906 14.5043 14.5795 14.5860 14.6275 14.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.5410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 12492 PWs) bands (ev): -56.7863 -56.7863 -56.7862 -56.7862 -56.7841 -56.7841 -56.7841 -56.7841 -56.6788 -56.6788 -56.6788 -56.6788 -29.7112 -29.7112 -29.7111 -29.7111 -29.7014 -29.7013 -29.7013 -29.7013 -29.6079 -29.6079 -29.6079 -29.6079 -21.1507 -21.1507 -21.1506 -21.1505 -21.1062 -21.1061 -21.1060 -21.1060 -21.0792 -21.0791 -21.0791 -21.0790 -20.9938 -20.9936 -20.9936 -20.9934 -20.9432 -20.9431 -20.9431 -20.9430 -20.9299 -20.9299 -20.9298 -20.9297 -2.8528 -2.8517 -2.8202 -2.8190 -2.6250 -2.6250 -2.6181 -2.6180 -2.3470 -2.3469 -2.2127 -2.2126 -2.0535 -2.0515 -2.0121 -2.0104 -1.8434 -1.8431 -1.7493 -1.7473 -1.7465 -1.7446 -1.6780 -1.6780 4.5679 4.5706 4.7078 4.7086 4.7390 4.7465 5.0302 5.0317 5.3964 5.3985 5.5017 5.5072 5.7356 5.7394 5.8306 5.8345 5.9109 5.9123 5.9443 5.9490 6.1023 6.1106 6.1776 6.2012 6.2861 6.2997 6.3688 6.3911 6.4059 6.4070 6.4837 6.4923 6.8815 6.8857 6.9039 6.9089 7.4183 7.4248 7.4533 7.4656 7.4919 7.4936 7.5450 7.5584 7.6728 7.6802 7.7359 7.7460 7.9298 7.9321 7.9942 8.0211 8.1905 8.1984 8.3173 8.3309 8.4316 8.4381 8.4641 8.5016 8.5194 8.5403 8.6220 8.6577 8.8531 8.8621 9.0630 9.1117 9.2855 9.2935 9.3066 9.3405 9.7428 9.7564 9.8189 9.8354 10.0822 10.0906 10.2311 10.2337 10.2852 10.2892 10.3332 10.3572 10.6865 10.6938 10.7445 10.7568 10.8203 10.8243 10.8947 10.8978 11.3170 11.3181 11.3259 11.3362 11.7135 11.7196 11.8486 11.8510 11.8882 11.8964 12.0725 12.0813 13.5154 13.5253 13.5518 13.5629 13.7992 13.8260 13.8973 13.9125 14.0958 14.0989 14.1348 14.1500 14.2426 14.2434 14.2695 14.2796 14.3198 14.3283 14.3523 14.3537 14.5160 14.5432 14.5628 14.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9958 0.9926 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1571 ( 12527 PWs) bands (ev): -56.7863 -56.7863 -56.7863 -56.7863 -56.7841 -56.7841 -56.7841 -56.7841 -56.6788 -56.6788 -56.6788 -56.6788 -29.7112 -29.7112 -29.7112 -29.7111 -29.7014 -29.7014 -29.7014 -29.7014 -29.6079 -29.6079 -29.6079 -29.6079 -21.1507 -21.1507 -21.1506 -21.1506 -21.1062 -21.1061 -21.1061 -21.1060 -21.0792 -21.0792 -21.0791 -21.0791 -20.9938 -20.9937 -20.9936 -20.9935 -20.9432 -20.9431 -20.9431 -20.9430 -20.9300 -20.9300 -20.9298 -20.9298 -2.8162 -2.8063 -2.7930 -2.7790 -2.6960 -2.6859 -2.6808 -2.6748 -2.3182 -2.3181 -2.2540 -2.2539 -1.9629 -1.9622 -1.9360 -1.9351 -1.8145 -1.8134 -1.8040 -1.8037 -1.7890 -1.7884 -1.7128 -1.7128 4.6063 4.6090 4.6687 4.6712 4.8960 4.9053 5.0930 5.1160 5.2620 5.2791 5.4207 5.4247 5.6773 5.6830 5.7663 5.7764 5.8566 5.8628 5.9319 5.9376 5.9882 6.0006 6.0361 6.0400 6.3071 6.3142 6.3617 6.3698 6.6589 6.6734 6.7042 6.7193 6.8598 6.8670 6.8976 6.9087 7.4193 7.4214 7.4254 7.4283 7.4733 7.4820 7.5644 7.5775 7.6644 7.6709 7.7391 7.7490 7.9704 8.0105 8.0521 8.0857 8.1565 8.1928 8.2678 8.2800 8.4707 8.4843 8.5204 8.5456 8.6099 8.6294 8.7243 8.7566 8.8772 8.8935 8.9336 8.9897 9.0548 9.1007 9.2522 9.2618 9.6907 9.7305 9.7829 9.7879 10.0881 10.1165 10.1693 10.2218 10.2961 10.3365 10.3873 10.4239 10.7189 10.7286 10.7564 10.7579 10.8125 10.8308 10.8565 10.8631 11.3259 11.3449 11.3507 11.3583 11.7214 11.7363 11.7856 11.7966 11.9184 11.9366 11.9961 12.0164 13.5832 13.6143 13.6596 13.6942 13.8143 13.8453 13.8671 13.9091 14.0145 14.0611 14.1149 14.1410 14.1783 14.1941 14.1978 14.2144 14.2292 14.2794 14.3006 14.3698 14.4699 14.4826 14.5100 14.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9708 0.9558 0.9252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.3926 ev ! total energy = -1218.67872174 Ry Harris-Foulkes estimate = -1218.67872174 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -315.90785665 Ry hartree contribution = 240.60034934 Ry xc contribution = -368.64154399 Ry ewald contribution = -774.72919499 Ry smearing contrib. (-TS) = -0.00047544 Ry convergence has been achieved in 14 iterations Writing output data file Ta3FeS6.save init_run : 10.37s CPU 6.80s WALL ( 1 calls) electrons : 360.36s CPU 274.68s WALL ( 1 calls) Called by init_run: wfcinit : 8.28s CPU 5.61s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 278.09s CPU 231.23s WALL ( 15 calls) sum_band : 68.97s CPU 35.92s WALL ( 15 calls) v_of_rho : 0.44s CPU 0.24s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.41s CPU 0.23s WALL ( 15 calls) newd : 12.68s CPU 7.05s WALL ( 15 calls) mix_rho : 0.54s CPU 0.28s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.36s WALL ( 310 calls) cegterg : 266.78s CPU 225.40s WALL ( 150 calls) Called by sum_band: sum_band:bec : 12.71s CPU 6.44s WALL ( 150 calls) addusdens : 3.01s CPU 1.85s WALL ( 15 calls) Called by *egterg: h_psi : 164.98s CPU 121.87s WALL ( 712 calls) s_psi : 18.65s CPU 18.49s WALL ( 712 calls) g_psi : 0.07s CPU 0.11s WALL ( 552 calls) cdiaghg : 68.60s CPU 68.85s WALL ( 692 calls) cegterg:over : 8.48s CPU 8.48s WALL ( 552 calls) cegterg:upda : 5.32s CPU 5.24s WALL ( 552 calls) cegterg:last : 2.13s CPU 2.11s WALL ( 150 calls) cdiaghg:chol : 2.65s CPU 2.66s WALL ( 692 calls) cdiaghg:inve : 2.17s CPU 2.20s WALL ( 692 calls) cdiaghg:para : 5.13s CPU 5.18s WALL ( 1384 calls) Called by h_psi: h_psi:vloc : 132.82s CPU 92.93s WALL ( 712 calls) h_psi:vnl : 31.87s CPU 28.73s WALL ( 712 calls) add_vuspsi : 15.61s CPU 14.74s WALL ( 712 calls) General routines calbec : 29.12s CPU 20.55s WALL ( 862 calls) fft : 1.74s CPU 0.90s WALL ( 459 calls) ffts : 0.30s CPU 0.16s WALL ( 120 calls) fftw : 166.00s CPU 109.51s WALL ( 375696 calls) interpolate : 0.60s CPU 0.31s WALL ( 120 calls) Parallel routines fft_scatter : 128.05s CPU 88.00s WALL ( 376275 calls) PWSCF : 6m21.20s CPU 4m54.37s WALL This run was terminated on: 7:29:24 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=