Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:30 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 34 21 5 2886 1381 195 Max 36 22 6 2897 1417 210 Sum 2469 1517 421 208043 100879 14721 bravais-lattice index = 14 lattice parameter (alat) = 9.7812 a.u. unit-cell volume = 2112.5829 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 9.781222 celldm(2)= 1.000000 celldm(3)= 2.257535 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.257535 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.442961 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) 8 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 ) ( 1.1287674 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5643837 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5643837 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1287674 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5643837 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5643837 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1476537), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1476537), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1476537), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1476537), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1476537), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1476537), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 208043 G-vectors FFT dimensions: ( 60, 60, 128) Smooth grid: 100879 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 372, 154) NL pseudopotentials 1.02 Mb ( 186, 360) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2892) G-vector shells 0.01 Mb ( 1463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 372, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99987, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 24.8 secs total energy = -730.49102091 Ry Harris-Foulkes estimate = -733.53500171 Ry estimated scf accuracy < 4.11426101 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.3 secs total energy = -731.18883548 Ry Harris-Foulkes estimate = -733.72336177 Ry estimated scf accuracy < 5.38585434 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 4.4 total cpu time spent up to now is 51.8 secs total energy = -732.13172609 Ry Harris-Foulkes estimate = -732.16929796 Ry estimated scf accuracy < 0.08390106 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-05, avg # of iterations = 6.2 total cpu time spent up to now is 73.9 secs total energy = -732.33352439 Ry Harris-Foulkes estimate = -732.36122391 Ry estimated scf accuracy < 0.07257165 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 83.8 secs total energy = -732.33469265 Ry Harris-Foulkes estimate = -732.33919573 Ry estimated scf accuracy < 0.01102711 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-06, avg # of iterations = 3.3 total cpu time spent up to now is 98.2 secs total energy = -732.34144569 Ry Harris-Foulkes estimate = -732.34218097 Ry estimated scf accuracy < 0.00242468 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 1.8 total cpu time spent up to now is 107.0 secs total energy = -732.34132528 Ry Harris-Foulkes estimate = -732.34156460 Ry estimated scf accuracy < 0.00071103 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 118.7 secs total energy = -732.34155937 Ry Harris-Foulkes estimate = -732.34156503 Ry estimated scf accuracy < 0.00000856 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 3.4 total cpu time spent up to now is 135.0 secs total energy = -732.34156351 Ry Harris-Foulkes estimate = -732.34156875 Ry estimated scf accuracy < 0.00001428 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 2.7 total cpu time spent up to now is 146.7 secs total energy = -732.34156351 Ry Harris-Foulkes estimate = -732.34156451 Ry estimated scf accuracy < 0.00000245 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 3.2 total cpu time spent up to now is 159.9 secs total energy = -732.34156493 Ry Harris-Foulkes estimate = -732.34156499 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 1.7 total cpu time spent up to now is 168.2 secs total energy = -732.34156486 Ry Harris-Foulkes estimate = -732.34156494 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.2 total cpu time spent up to now is 179.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12593 PWs) bands (ev): -27.0710 -27.0710 -27.0425 -27.0425 -27.0425 -27.0425 -27.0163 -27.0163 -25.1048 -25.1048 -25.0819 -25.0819 -25.0819 -25.0819 -25.0540 -25.0540 -21.6106 -21.6106 -21.5865 -21.5865 -21.5862 -21.5862 -21.5619 -21.5619 -19.9206 -19.9206 -19.9150 -19.9150 -19.9146 -19.9146 -19.9101 -19.9101 -10.6261 -10.6261 -10.4797 -10.4797 -10.4796 -10.4796 -10.3618 -10.3618 -8.5260 -8.5260 -8.5255 -8.5255 -8.5248 -8.5248 -8.5232 -8.5232 -6.9121 -6.9121 -6.7354 -6.7354 -6.7348 -6.7348 -6.6541 -6.6541 -6.5560 -6.5560 -6.5097 -6.5097 -6.5070 -6.5070 -6.3234 -6.3234 -5.2380 -5.2380 -5.1009 -5.1009 -5.1006 -5.1006 -5.0348 -5.0348 -5.0191 -5.0191 -5.0047 -5.0047 -5.0035 -5.0035 -4.9764 -4.9764 -4.6073 -4.6073 -4.5583 -4.5583 -4.5558 -4.5558 -4.5209 -4.5209 -3.7944 -3.7944 -3.7913 -3.7913 -3.7367 -3.7367 -3.7239 -3.7239 -3.0295 -3.0295 -2.9185 -2.9185 -2.9123 -2.9123 -2.8185 -2.8185 -2.7534 -2.7534 -2.5408 -2.5408 -2.5398 -2.5398 -2.2717 -2.2717 -1.7820 -1.7820 -1.5927 -1.5927 -1.5919 -1.5919 -1.3884 -1.3884 -1.2178 -1.2178 -1.1995 -1.1995 -1.1978 -1.1978 -1.1744 -1.1744 5.4641 5.4641 6.7089 6.7089 6.7101 6.7101 7.5714 7.5714 7.8773 7.8773 7.9840 7.9840 7.9918 7.9918 8.2587 8.2587 8.4161 8.4161 8.6552 8.6552 8.6654 8.6654 9.0754 9.0754 9.9702 9.9715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1477 ( 12606 PWs) bands (ev): -27.0670 -27.0670 -27.0564 -27.0564 -27.0291 -27.0291 -27.0197 -27.0197 -25.1020 -25.1020 -25.0940 -25.0940 -25.0686 -25.0685 -25.0580 -25.0580 -21.6074 -21.6073 -21.5986 -21.5984 -21.5743 -21.5741 -21.5653 -21.5651 -19.9198 -19.9197 -19.9177 -19.9174 -19.9124 -19.9122 -19.9107 -19.9106 -10.6051 -10.6051 -10.5499 -10.5498 -10.4166 -10.4165 -10.3756 -10.3755 -8.5261 -8.5259 -8.5256 -8.5252 -8.5249 -8.5242 -8.5239 -8.5234 -6.8896 -6.8896 -6.8260 -6.8258 -6.6460 -6.6437 -6.6370 -6.6367 -6.5855 -6.5834 -6.5783 -6.5759 -6.4234 -6.4213 -6.3520 -6.3508 -5.2180 -5.2179 -5.1663 -5.1663 -5.0388 -5.0377 -5.0269 -5.0265 -5.0167 -5.0165 -5.0112 -5.0107 -5.0097 -5.0075 -4.9927 -4.9926 -4.5999 -4.5998 -4.5810 -4.5803 -4.5393 -4.5359 -4.5266 -4.5243 -3.7824 -3.7786 -3.7744 -3.7723 -3.7529 -3.7499 -3.7402 -3.7394 -3.0137 -3.0099 -2.9709 -2.9650 -2.8693 -2.8642 -2.8330 -2.8302 -2.7302 -2.7296 -2.6574 -2.6564 -2.4102 -2.4093 -2.3093 -2.3087 -1.7560 -1.7560 -1.6863 -1.6862 -1.4969 -1.4955 -1.4202 -1.4188 -1.2159 -1.2155 -1.2098 -1.2088 -1.1872 -1.1850 -1.1779 -1.1761 5.6333 5.6337 6.0937 6.0944 7.2512 7.2528 7.5130 7.5146 7.8889 7.8930 7.9254 7.9323 8.0836 8.0899 8.2091 8.2119 8.4506 8.4550 8.5407 8.5485 8.7969 8.8070 8.9789 8.9848 9.9848 9.9854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 12604 PWs) bands (ev): -27.0650 -27.0650 -27.0416 -27.0416 -27.0409 -27.0409 -27.0200 -27.0200 -25.1024 -25.1024 -25.0839 -25.0839 -25.0795 -25.0795 -25.0569 -25.0569 -21.6127 -21.6127 -21.5932 -21.5932 -21.5862 -21.5862 -21.5665 -21.5665 -19.9219 -19.9219 -19.9176 -19.9175 -19.9165 -19.9165 -19.9126 -19.9126 -10.5869 -10.5869 -10.4656 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1477 ( 12591 PWs) bands (ev): -27.0617 -27.0617 -27.0528 -27.0528 -27.0303 -27.0303 -27.0227 -27.0227 -25.0999 -25.0999 -25.0927 -25.0927 -25.0697 -25.0697 -25.0605 -25.0605 -21.6097 -21.6096 -21.6017 -21.6015 -21.5778 -21.5776 -21.5696 -21.5695 -19.9213 -19.9211 -19.9195 -19.9193 -19.9148 -19.9146 -19.9132 -19.9131 -10.5690 -10.5689 -10.5222 -10.5220 -10.4128 -10.4126 -10.3806 -10.3804 -8.5415 -8.5411 -8.5404 -8.5397 -8.5131 -8.5128 -8.5122 -8.5121 -6.8393 -6.8390 -6.7846 -6.7841 -6.6432 -6.6414 -6.6009 -6.5983 -6.5646 -6.5616 -6.5163 -6.5129 -6.3822 -6.3796 -6.3239 -6.3223 -5.2282 -5.2273 -5.1844 -5.1839 -5.0953 -5.0922 -5.0857 -5.0832 -5.0637 -5.0606 -5.0564 -5.0534 -5.0044 -5.0007 -4.9680 -4.9650 -4.6048 -4.6012 -4.5805 -4.5765 -4.5370 -4.5350 -4.5153 -4.5143 -3.8471 -3.8435 -3.8399 -3.8368 -3.7868 -3.7863 -3.7753 -3.7708 -3.0666 -3.0636 -3.0281 -3.0240 -2.8964 -2.8930 -2.8688 -2.8664 -2.7057 -2.7047 -2.6271 -2.6258 -2.4118 -2.4106 -2.3340 -2.3332 -1.7260 -1.7255 -1.6634 -1.6628 -1.5020 -1.5007 -1.4389 -1.4374 -1.2078 -1.2073 -1.2024 -1.2005 -1.1849 -1.1829 -1.1743 -1.1726 5.9137 5.9141 6.3216 6.3224 7.2972 7.2988 7.4814 7.4842 7.8962 7.9003 7.9228 7.9311 8.0141 8.0195 8.1132 8.1170 8.4634 8.4788 8.5056 8.5148 8.8280 8.8355 9.0277 9.0364 9.9165 9.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 12584 PWs) bands (ev): -27.0510 -27.0510 -27.0415 -27.0415 -27.0375 -27.0375 -27.0300 -27.0300 -25.0963 -25.0963 -25.0894 -25.0894 -25.0730 -25.0730 -25.0643 -25.0643 -21.6137 -21.6137 -21.6063 -21.6063 -21.5839 -21.5839 -21.5764 -21.5764 -19.9236 -19.9236 -19.9222 -19.9222 -19.9188 -19.9187 -19.9173 -19.9173 -10.4999 -10.4998 -10.4474 -10.4469 -10.4328 -10.4322 -10.4039 -10.4035 -8.5538 -8.5530 -8.5526 -8.5515 -8.5075 -8.5071 -8.5066 -8.5062 -6.7499 -6.7498 -6.6824 -6.6809 -6.6765 -6.6745 -6.6462 -6.6450 -6.4168 -6.4168 -6.3565 -6.3555 -6.3195 -6.3192 -6.2557 -6.2553 -5.2743 -5.2728 -5.2533 -5.2525 -5.1869 -5.1818 -5.1658 -5.1637 -5.1181 -5.1152 -5.0963 -5.0944 -5.0104 -5.0094 -4.9643 -4.9626 -4.6392 -4.6293 -4.6278 -4.6185 -4.4968 -4.4965 -4.4849 -4.4839 -3.9396 -3.9352 -3.9330 -3.9294 -3.8818 -3.8758 -3.8552 -3.8482 -3.1355 -3.1338 -3.1131 -3.1112 -2.9218 -2.9207 -2.9083 -2.9069 -2.6654 -2.6644 -2.5694 -2.5679 -2.4400 -2.4378 -2.3697 -2.3684 -1.6788 -1.6781 -1.6165 -1.6156 -1.5217 -1.5195 -1.4659 -1.4641 -1.2051 -1.2039 -1.2020 -1.2004 -1.1691 -1.1638 -1.1635 -1.1586 6.4836 6.4840 7.0907 7.0918 7.1138 7.1166 7.2369 7.2393 7.8717 7.8875 7.9095 7.9199 7.9402 7.9480 8.0332 8.0339 8.4308 8.4440 8.4485 8.4668 8.9002 8.9077 9.0791 9.0889 9.6388 9.6438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1477 ( 12579 PWs) bands (ev): -27.0494 -27.0494 -27.0453 -27.0452 -27.0342 -27.0342 -27.0311 -27.0311 -25.0950 -25.0950 -25.0916 -25.0916 -25.0704 -25.0704 -25.0662 -25.0662 -21.6122 -21.6121 -21.6086 -21.6085 -21.5816 -21.5816 -21.5780 -21.5779 -19.9234 -19.9233 -19.9227 -19.9226 -19.9183 -19.9183 -19.9176 -19.9176 -10.4905 -10.4903 -10.4674 -10.4672 -10.4185 -10.4183 -10.4074 -10.4071 -8.5529 -8.5525 -8.5523 -8.5517 -8.5076 -8.5073 -8.5071 -8.5068 -6.7389 -6.7383 -6.7109 -6.7100 -6.6571 -6.6562 -6.6476 -6.6466 -6.4073 -6.4061 -6.3810 -6.3790 -6.2955 -6.2936 -6.2671 -6.2659 -5.2722 -5.2710 -5.2617 -5.2613 -5.1745 -5.1698 -5.1615 -5.1610 -5.1183 -5.1174 -5.1064 -5.1045 -4.9995 -4.9981 -4.9761 -4.9743 -4.6101 -4.6035 -4.5980 -4.5915 -4.5279 -4.5245 -4.5140 -4.5121 -3.9356 -3.9318 -3.9285 -3.9264 -3.8746 -3.8735 -3.8620 -3.8566 -3.1295 -3.1282 -3.1183 -3.1169 -2.9200 -2.9193 -2.9133 -2.9121 -2.6397 -2.6385 -2.5909 -2.5903 -2.4226 -2.4215 -2.3872 -2.3860 -1.6665 -1.6660 -1.6366 -1.6365 -1.5022 -1.5013 -1.4761 -1.4748 -1.1966 -1.1963 -1.1921 -1.1917 -1.1762 -1.1734 -1.1702 -1.1677 6.5817 6.5822 6.8320 6.8327 7.2374 7.2381 7.2606 7.2620 7.8917 7.9002 7.9279 7.9319 7.9332 7.9407 7.9816 7.9870 8.4560 8.4600 8.4674 8.4748 8.9531 8.9550 9.0425 9.0498 9.6827 9.6857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 12603 PWs) bands (ev): -27.0598 -27.0598 -27.0401 -27.0401 -27.0400 -27.0400 -27.0229 -27.0229 -25.1000 -25.1000 -25.0821 -25.0821 -25.0812 -25.0811 -25.0597 -25.0597 -21.6144 -21.6144 -21.5934 -21.5933 -21.5930 -21.5929 -21.5716 -21.5716 -19.9232 -19.9232 -19.9193 -19.9192 -19.9191 -19.9190 -19.9152 -19.9151 -10.5514 -10.5513 -10.4473 -10.4471 -10.4468 -10.4467 -10.3730 -10.3727 -8.5513 -8.5506 -8.5308 -8.5301 -8.5279 -8.5272 -8.5072 -8.5067 -6.8055 -6.8053 -6.6856 -6.6847 -6.6714 -6.6706 -6.5921 -6.5891 -6.5197 -6.5189 -6.4111 -6.4107 -6.4020 -6.3979 -6.2848 -6.2831 -5.2630 -5.2604 -5.1706 -5.1655 -5.1456 -5.1451 -5.1359 -5.1315 -5.1014 -5.0996 -5.0827 -5.0824 -5.0266 -5.0241 -4.9509 -4.9504 -4.6320 -4.6315 -4.5481 -4.5475 -4.5337 -4.5311 -4.4875 -4.4856 -3.9141 -3.9137 -3.8905 -3.8901 -3.8486 -3.8442 -3.8092 -3.8047 -3.1254 -3.1239 -3.0176 -3.0170 -2.9757 -2.9740 -2.8983 -2.8971 -2.7173 -2.7165 -2.5152 -2.5148 -2.4962 -2.4957 -2.3344 -2.3337 -1.7212 -1.7205 -1.5758 -1.5757 -1.5709 -1.5704 -1.4319 -1.4307 -1.2041 -1.2036 -1.1950 -1.1942 -1.1871 -1.1837 -1.1681 -1.1649 6.0346 6.0348 6.9889 6.9906 6.9935 6.9935 7.4881 7.4918 7.8866 7.8941 7.8956 7.9062 7.9951 7.9990 8.1029 8.1052 8.4297 8.4513 8.6274 8.6292 8.6351 8.6368 9.1124 9.1215 9.8827 9.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1477 ( 12606 PWs) bands (ev): -27.0571 -27.0570 -27.0497 -27.0496 -27.0311 -27.0311 -27.0250 -27.0250 -25.0977 -25.0977 -25.0912 -25.0912 -25.0711 -25.0711 -25.0629 -25.0628 -21.6116 -21.6115 -21.6039 -21.6037 -21.5825 -21.5823 -21.5745 -21.5744 -19.9227 -19.9226 -19.9212 -19.9211 -19.9172 -19.9171 -19.9158 -19.9156 -10.5358 -10.5357 -10.4957 -10.4956 -10.4060 -10.4058 -10.3810 -10.3808 -8.5482 -8.5475 -8.5400 -8.5395 -8.5185 -8.5179 -8.5104 -8.5098 -6.7880 -6.7876 -6.7404 -6.7398 -6.6283 -6.6262 -6.6001 -6.5972 -6.5039 -6.5018 -6.4608 -6.4578 -6.3499 -6.3470 -6.3033 -6.3012 -5.2437 -5.2419 -5.2003 -5.1995 -5.1372 -5.1339 -5.1314 -5.1285 -5.1021 -5.0993 -5.0931 -5.0914 -5.0040 -5.0019 -4.9672 -4.9661 -4.6059 -4.6049 -4.5622 -4.5605 -4.5277 -4.5253 -4.5067 -4.5044 -3.9036 -3.9014 -3.8855 -3.8826 -3.8475 -3.8463 -3.8237 -3.8198 -3.1071 -3.1043 -3.0610 -3.0570 -2.9423 -2.9388 -2.9103 -2.9080 -2.6857 -2.6842 -2.6049 -2.6031 -2.4177 -2.4163 -2.3567 -2.3556 -1.6990 -1.6982 -1.6428 -1.6420 -1.5066 -1.5054 -1.4535 -1.4521 -1.2000 -1.1997 -1.1963 -1.1949 -1.1823 -1.1806 -1.1722 -1.1704 6.1687 6.1691 6.5299 6.5307 7.3472 7.3488 7.4736 7.4769 7.8974 7.9032 7.9033 7.9111 8.0044 8.0069 8.0569 8.0615 8.4533 8.4726 8.5184 8.5304 8.8198 8.8277 9.0263 9.0353 9.9234 9.9263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 12613 PWs) bands (ev): -27.0479 -27.0479 -27.0399 -27.0399 -27.0368 -27.0368 -27.0307 -27.0307 -25.0940 -25.0940 -25.0871 -25.0871 -25.0751 -25.0751 -25.0668 -25.0668 -21.6146 -21.6146 -21.6066 -21.6066 -21.5907 -21.5906 -21.5825 -21.5825 -19.9251 -19.9250 -19.9237 -19.9236 -19.9213 -19.9212 -19.9198 -19.9197 -10.4743 -10.4742 -10.4279 -10.4275 -10.4161 -10.4156 -10.3944 -10.3940 -8.5552 -8.5545 -8.5473 -8.5469 -8.5193 -8.5191 -8.5118 -8.5113 -6.7027 -6.7021 -6.6433 -6.6426 -6.6337 -6.6330 -6.6220 -6.6204 -6.3695 -6.3690 -6.3202 -6.3191 -6.2973 -6.2952 -6.2449 -6.2434 -5.3038 -5.3016 -5.2773 -5.2746 -5.2329 -5.2295 -5.2275 -5.2221 -5.1171 -5.1162 -5.0932 -5.0922 -5.0216 -5.0200 -4.9748 -4.9741 -4.6191 -4.6190 -4.5779 -4.5764 -4.4978 -4.4963 -4.4795 -4.4783 -3.9990 -3.9985 -3.9931 -3.9922 -3.9384 -3.9328 -3.9091 -3.9035 -3.1612 -3.1592 -3.1198 -3.1179 -2.9888 -2.9873 -2.9632 -2.9615 -2.6502 -2.6483 -2.5555 -2.5532 -2.4497 -2.4473 -2.3907 -2.3889 -1.6553 -1.6543 -1.5970 -1.5958 -1.5269 -1.5251 -1.4758 -1.4743 -1.1976 -1.1972 -1.1946 -1.1938 -1.1694 -1.1670 -1.1618 -1.1596 6.6758 6.6765 7.1792 7.1808 7.2272 7.2278 7.3209 7.3234 7.8581 7.8689 7.8880 7.8955 7.9757 7.9814 8.0279 8.0329 8.4505 8.4663 8.5193 8.5288 8.8316 8.8414 9.0199 9.0298 9.7712 9.7756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1477 ( 12617 PWs) bands (ev): -27.0465 -27.0465 -27.0431 -27.0431 -27.0341 -27.0341 -27.0316 -27.0316 -25.0927 -25.0927 -25.0894 -25.0894 -25.0725 -25.0725 -25.0685 -25.0685 -21.6131 -21.6130 -21.6092 -21.6092 -21.5880 -21.5880 -21.5841 -21.5841 -19.9248 -19.9248 -19.9242 -19.9241 -19.9208 -19.9207 -19.9201 -19.9200 -10.4656 -10.4655 -10.4449 -10.4448 -10.4051 -10.4049 -10.3968 -10.3965 -8.5531 -8.5525 -8.5492 -8.5488 -8.5176 -8.5172 -8.5138 -8.5133 -6.6921 -6.6914 -6.6660 -6.6652 -6.6247 -6.6235 -6.6198 -6.6186 -6.3620 -6.3606 -6.3409 -6.3386 -6.2766 -6.2741 -6.2538 -6.2519 -5.2950 -5.2932 -5.2813 -5.2794 -5.2300 -5.2273 -5.2248 -5.2211 -5.1146 -5.1143 -5.1020 -5.1015 -5.0129 -5.0113 -4.9888 -4.9874 -4.5940 -4.5932 -4.5668 -4.5659 -4.5153 -4.5128 -4.5012 -4.4993 -3.9904 -3.9875 -3.9775 -3.9757 -3.9433 -3.9407 -3.9237 -3.9188 -3.1509 -3.1490 -3.1302 -3.1284 -2.9837 -2.9823 -2.9709 -2.9693 -2.6246 -2.6224 -2.5767 -2.5749 -2.4350 -2.4336 -2.4053 -2.4037 -1.6444 -1.6435 -1.6170 -1.6162 -1.5086 -1.5077 -1.4850 -1.4838 -1.1905 -1.1897 -1.1870 -1.1866 -1.1749 -1.1729 -1.1692 -1.1674 6.7632 6.7637 6.9806 6.9813 7.3058 7.3067 7.3413 7.3426 7.8793 7.8885 7.9129 7.9206 7.9489 7.9579 7.9860 7.9903 8.4752 8.4903 8.5118 8.5220 8.8892 8.8939 8.9809 8.9888 9.8105 9.8134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 12654 PWs) bands (ev): -27.0412 -27.0412 -27.0370 -27.0370 -27.0362 -27.0362 -27.0333 -27.0333 -25.0882 -25.0882 -25.0822 -25.0821 -25.0797 -25.0797 -25.0731 -25.0731 -21.6134 -21.6134 -21.6046 -21.6045 -21.6041 -21.6041 -21.5952 -21.5951 -19.9271 -19.9270 -19.9261 -19.9260 -19.9252 -19.9252 -19.9242 -19.9240 -10.4242 -10.4241 -10.4009 -10.4008 -10.3894 -10.3894 -10.3829 -10.3826 -8.5522 -8.5512 -8.5415 -8.5410 -8.5368 -8.5367 -8.5267 -8.5260 -6.6218 -6.6213 -6.5941 -6.5929 -6.5831 -6.5825 -6.5755 -6.5750 -6.2554 -6.2554 -6.2385 -6.2377 -6.2360 -6.2337 -6.2090 -6.2077 -5.3748 -5.3743 -5.3596 -5.3592 -5.3165 -5.3150 -5.3106 -5.3078 -5.0945 -5.0923 -5.0583 -5.0576 -5.0512 -5.0503 -5.0064 -5.0047 -4.5762 -4.5760 -4.5361 -4.5346 -4.5061 -4.5049 -4.4823 -4.4821 -4.1041 -4.1041 -4.1027 -4.1026 -4.0309 -4.0277 -4.0136 -4.0104 -3.1742 -3.1720 -3.1224 -3.1217 -3.1002 -3.0997 -3.0601 -3.0581 -2.5917 -2.5891 -2.5287 -2.5282 -2.4774 -2.4770 -2.4379 -2.4355 -1.6017 -1.6006 -1.5547 -1.5545 -1.5471 -1.5469 -1.5055 -1.5043 -1.1867 -1.1864 -1.1841 -1.1838 -1.1667 -1.1662 -1.1618 -1.1612 7.0869 7.0890 7.3007 7.3014 7.3823 7.3834 7.4093 7.4143 7.8825 7.8844 7.9071 7.9141 7.9711 7.9758 8.0189 8.0230 8.5454 8.5632 8.6763 8.6787 8.7303 8.7330 8.8848 8.8955 9.9926 9.9943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1477 ( 12642 PWs) bands (ev): -27.0405 -27.0405 -27.0387 -27.0387 -27.0348 -27.0348 -27.0337 -27.0337 -25.0872 -25.0871 -25.0846 -25.0846 -25.0771 -25.0771 -25.0742 -25.0742 -21.6122 -21.6122 -21.6089 -21.6089 -21.5998 -21.5997 -21.5964 -21.5964 -19.9269 -19.9267 -19.9263 -19.9263 -19.9249 -19.9248 -19.9244 -19.9242 -10.4179 -10.4178 -10.4053 -10.4052 -10.3896 -10.3894 -10.3848 -10.3846 -8.5501 -8.5493 -8.5453 -8.5448 -8.5332 -8.5327 -8.5287 -8.5280 -6.6135 -6.6130 -6.5950 -6.5944 -6.5888 -6.5876 -6.5784 -6.5776 -6.2542 -6.2531 -6.2474 -6.2453 -6.2250 -6.2229 -6.2136 -6.2122 -5.3576 -5.3573 -5.3436 -5.3430 -5.3276 -5.3262 -5.3179 -5.3157 -5.0929 -5.0916 -5.0765 -5.0762 -5.0422 -5.0411 -5.0214 -5.0198 -4.5592 -4.5588 -4.5353 -4.5336 -4.5076 -4.5056 -4.4919 -4.4903 -4.0892 -4.0868 -4.0789 -4.0761 -4.0508 -4.0472 -4.0345 -4.0315 -3.1642 -3.1621 -3.1410 -3.1390 -3.0860 -3.0844 -3.0681 -3.0663 -2.5726 -2.5698 -2.5392 -2.5372 -2.4721 -2.4708 -2.4504 -2.4479 -1.5951 -1.5941 -1.5764 -1.5757 -1.5276 -1.5270 -1.5115 -1.5105 -1.1809 -1.1804 -1.1793 -1.1789 -1.1709 -1.1702 -1.1675 -1.1669 7.1415 7.1433 7.2559 7.2566 7.3769 7.3779 7.4126 7.4149 7.8939 7.8964 7.9187 7.9269 7.9460 7.9585 7.9882 7.9892 8.5716 8.5884 8.6268 8.6386 8.7890 8.7946 8.8567 8.8664 10.0177 10.0194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7604 ev ! total energy = -732.34156490 Ry Harris-Foulkes estimate = -732.34156491 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -524.27978412 Ry hartree contribution = 315.98736191 Ry xc contribution = -158.20960941 Ry ewald contribution = -365.83953329 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SxOFx2.save init_run : 8.79s CPU 4.98s WALL ( 1 calls) electrons : 242.96s CPU 172.89s WALL ( 1 calls) Called by init_run: wfcinit : 7.48s CPU 4.17s WALL ( 1 calls) potinit : 0.24s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 198.11s CPU 149.09s WALL ( 13 calls) sum_band : 39.72s CPU 20.90s WALL ( 13 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 14 calls) v_h : 0.06s CPU 0.03s WALL ( 14 calls) v_xc : 0.32s CPU 0.17s WALL ( 14 calls) newd : 4.42s CPU 2.52s WALL ( 14 calls) mix_rho : 0.28s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.20s WALL ( 324 calls) cegterg : 193.88s CPU 146.88s WALL ( 156 calls) Called by sum_band: sum_band:bec : 3.67s CPU 1.86s WALL ( 156 calls) addusdens : 1.46s CPU 0.97s WALL ( 13 calls) Called by *egterg: h_psi : 129.81s CPU 86.76s WALL ( 657 calls) s_psi : 9.20s CPU 7.05s WALL ( 657 calls) g_psi : 0.09s CPU 0.10s WALL ( 489 calls) cdiaghg : 42.94s CPU 40.97s WALL ( 645 calls) cegterg:over : 6.37s CPU 6.36s WALL ( 489 calls) cegterg:upda : 4.92s CPU 4.14s WALL ( 489 calls) cegterg:last : 1.48s CPU 1.49s WALL ( 156 calls) cdiaghg:chol : 1.73s CPU 1.62s WALL ( 645 calls) cdiaghg:inve : 1.26s CPU 1.26s WALL ( 645 calls) cdiaghg:para : 3.04s CPU 2.90s WALL ( 1290 calls) Called by h_psi: h_psi:vloc : 111.17s CPU 73.33s WALL ( 657 calls) h_psi:vnl : 18.41s CPU 13.28s WALL ( 657 calls) add_vuspsi : 9.27s CPU 6.66s WALL ( 657 calls) General routines calbec : 14.42s CPU 9.30s WALL ( 813 calls) fft : 1.14s CPU 0.60s WALL ( 418 calls) ffts : 0.11s CPU 0.07s WALL ( 108 calls) fftw : 134.86s CPU 85.21s WALL ( 318972 calls) interpolate : 0.31s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 96.72s CPU 64.71s WALL ( 319498 calls) PWSCF : 4m19.64s CPU 3m 7.49s WALL This run was terminated on: 20:58:37 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=