Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:43:29 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 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 67 39 10 4545 1996 281 Max 68 40 12 4552 2021 289 Sum 4869 2821 771 327445 144585 20491 bravais-lattice index = 14 lattice parameter (alat) = 10.8640 a.u. unit-cell volume = 3323.2529 (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 = 47.0000 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)= 10.864035 celldm(2)= 1.597669 celldm(3)= 1.622195 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 1.597669 0.000000 ) a(3) = ( 0.000000 0.000000 1.622195 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.625912 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616449 ) PseudoPot. # 1 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. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 ) ( 0.8110976 ) isym = 3 inv. 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 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7988346 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110976 ) isym = 4 inv. 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7988346 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2054829), wk = 0.0444444 k( 3) = ( 0.0000000 0.2086373 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2086373 0.2054829), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2054829), wk = 0.0888889 k( 7) = ( 0.2000000 0.2086373 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2086373 0.2054829), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2054829), wk = 0.0888889 k( 11) = ( 0.4000000 0.2086373 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2086373 0.2054829), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 327445 G-vectors FFT dimensions: ( 64, 100, 108) Smooth grid: 144585 G-vectors FFT dimensions: ( 48, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 522, 154) NL pseudopotentials 2.39 Mb ( 261, 600) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4550) G-vector shells 0.02 Mb ( 2276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.91 Mb ( 522, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.82 Mb ( 600, 2, 154) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99928, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 30.5 secs total energy = -600.74454658 Ry Harris-Foulkes estimate = -602.70498847 Ry estimated scf accuracy < 2.59735705 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.8 secs total energy = -600.43074100 Ry Harris-Foulkes estimate = -603.39744718 Ry estimated scf accuracy < 7.40148028 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 67.9 secs total energy = -601.98132333 Ry Harris-Foulkes estimate = -602.04057235 Ry estimated scf accuracy < 0.15815224 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.8 total cpu time spent up to now is 85.2 secs total energy = -601.99918735 Ry Harris-Foulkes estimate = -602.00824686 Ry estimated scf accuracy < 0.02125582 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 5.7 total cpu time spent up to now is 104.7 secs total energy = -602.00315282 Ry Harris-Foulkes estimate = -602.00380530 Ry estimated scf accuracy < 0.00136246 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 6.3 total cpu time spent up to now is 128.2 secs total energy = -602.00349466 Ry Harris-Foulkes estimate = -602.00365460 Ry estimated scf accuracy < 0.00040006 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 1.4 total cpu time spent up to now is 141.1 secs total energy = -602.00352044 Ry Harris-Foulkes estimate = -602.00353598 Ry estimated scf accuracy < 0.00004472 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 161.7 secs total energy = -602.00355655 Ry Harris-Foulkes estimate = -602.00356024 Ry estimated scf accuracy < 0.00001586 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 174.1 secs total energy = -602.00355493 Ry Harris-Foulkes estimate = -602.00355703 Ry estimated scf accuracy < 0.00000663 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 190.3 secs total energy = -602.00355657 Ry Harris-Foulkes estimate = -602.00355659 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.9 total cpu time spent up to now is 210.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18061 PWs) bands (ev): -18.2022 -18.2022 -18.1724 -18.1724 -18.1567 -18.1567 -18.1339 -18.1339 -15.1986 -15.1986 -15.1364 -15.1364 -15.1232 -15.1232 -15.0852 -15.0852 -14.0211 -14.0211 -14.0029 -14.0029 -13.9983 -13.9983 -13.9386 -13.9386 -13.8125 -13.8125 -13.7656 -13.7656 -13.7636 -13.7636 -13.7107 -13.7107 -7.6362 -7.6362 -7.2848 -7.2848 -7.2774 -7.2774 -7.2127 -7.2127 -4.7708 -4.7708 -4.6249 -4.6249 -4.6075 -4.6075 -4.5382 -4.5382 -4.4181 -4.4181 -4.3918 -4.3918 -4.2754 -4.2754 -4.1655 -4.1655 -3.2619 -3.2619 -3.2219 -3.2219 -3.2163 -3.2163 -3.1927 -3.1927 -2.1706 -2.1706 -2.1356 -2.1356 -1.9317 -1.9317 -1.9041 -1.9041 -1.8543 -1.8543 -1.8431 -1.8431 -1.7773 -1.7773 -1.7315 -1.7315 -1.7045 -1.7045 -1.5641 -1.5641 -1.3738 -1.3738 -1.3119 -1.3119 -1.2564 -1.2564 -1.2068 -1.2068 -1.0168 -1.0168 -0.8919 -0.8919 -0.8800 -0.8800 -0.8248 -0.8248 -0.7358 -0.7358 -0.6898 -0.6898 -0.5755 -0.5755 -0.5225 -0.5225 -0.3121 -0.3121 -0.2219 -0.2219 -0.1626 -0.1626 -0.0924 -0.0924 -0.0841 -0.0841 -0.0560 -0.0560 -0.0479 -0.0479 0.0106 0.0106 0.1450 0.1450 0.2547 0.2547 4.9245 4.9245 5.3879 5.3879 5.4770 5.4770 5.6212 5.6212 6.6501 6.6501 6.7411 6.7411 6.7745 6.7745 6.8595 6.8595 7.0789 7.0789 7.0986 7.0986 7.1585 7.1585 7.3369 7.3369 7.5046 7.5046 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 0.2055 ( 18052 PWs) bands (ev): -18.1948 -18.1948 -18.1799 -18.1799 -18.1510 -18.1510 -18.1396 -18.1396 -15.1834 -15.1834 -15.1524 -15.1524 -15.1148 -15.1148 -15.0959 -15.0959 -14.0026 -14.0026 -14.0003 -14.0003 -13.9959 -13.9959 -13.9551 -13.9551 -13.7908 -13.7908 -13.7634 -13.7634 -13.7624 -13.7624 -13.7396 -13.7396 -7.5513 -7.5513 -7.3722 -7.3722 -7.2717 -7.2717 -7.2361 -7.2361 -4.6424 -4.6424 -4.5809 -4.5809 -4.5482 -4.5482 -4.5450 -4.5450 -4.4625 -4.4625 -4.4142 -4.4142 -4.3368 -4.3368 -4.3223 -4.3223 -3.2288 -3.2288 -3.2103 -3.2103 -3.2085 -3.2085 -3.1975 -3.1975 -2.1290 -2.1290 -2.1045 -2.1045 -1.9247 -1.9247 -1.9131 -1.9131 -1.8378 -1.8378 -1.8101 -1.8101 -1.7871 -1.7871 -1.7494 -1.7494 -1.6769 -1.6769 -1.4665 -1.4665 -1.4443 -1.4443 -1.3047 -1.3047 -1.2376 -1.2376 -1.1494 -1.1494 -0.9905 -0.9905 -0.9023 -0.9023 -0.8414 -0.8414 -0.8277 -0.8277 -0.7537 -0.7537 -0.7121 -0.7121 -0.6943 -0.6943 -0.4869 -0.4869 -0.3722 -0.3722 -0.3448 -0.3448 -0.1708 -0.1708 -0.1606 -0.1606 -0.0451 -0.0451 -0.0323 -0.0323 -0.0220 -0.0220 0.0213 0.0213 0.1586 0.1586 0.2012 0.2012 5.1544 5.1544 5.4355 5.4355 5.4804 5.4804 5.5994 5.5994 6.6468 6.6468 6.7135 6.7135 6.7690 6.7690 6.8370 6.8370 7.1253 7.1253 7.1314 7.1314 7.2723 7.2723 7.3710 7.3710 7.5020 7.5020 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 0.2086-0.0000 ( 18104 PWs) bands (ev): -18.1911 -18.1911 -18.1683 -18.1683 -18.1629 -18.1629 -18.1436 -18.1436 -15.1799 -15.1799 -15.1424 -15.1423 -15.1229 -15.1229 -15.0972 -15.0972 -14.0189 -14.0189 -14.0130 -14.0129 -13.9779 -13.9777 -13.9513 -13.9511 -13.8077 -13.8075 -13.7913 -13.7911 -13.7369 -13.7368 -13.7175 -13.7174 -7.5682 -7.5681 -7.4075 -7.4074 -7.2431 -7.2431 -7.1957 -7.1956 -4.7432 -4.7422 -4.6745 -4.6725 -4.5871 -4.5857 -4.5474 -4.5444 -4.4083 -4.4067 -4.3896 -4.3886 -4.2360 -4.2358 -4.1850 -4.1847 -3.2998 -3.2996 -3.2721 -3.2721 -3.2561 -3.2553 -3.2419 -3.2405 -2.1120 -2.1035 -2.0618 -2.0605 -1.9574 -1.9536 -1.9372 -1.9357 -1.8459 -1.8377 -1.7317 -1.7283 -1.7087 -1.7069 -1.6713 -1.6649 -1.5837 -1.5796 -1.5700 -1.5687 -1.3701 -1.3681 -1.2785 -1.2771 -1.2570 -1.2528 -1.2210 -1.2098 -1.0245 -1.0129 -1.0083 -1.0039 -0.9709 -0.9654 -0.8221 -0.8159 -0.8116 -0.8102 -0.7158 -0.7096 -0.6290 -0.6220 -0.5806 -0.5689 -0.2584 -0.2479 -0.2023 -0.1962 -0.1709 -0.1660 -0.1214 -0.1052 -0.0939 -0.0908 -0.0339 -0.0329 -0.0274 -0.0221 0.0517 0.0567 0.0835 0.0876 0.1935 0.1979 5.0555 5.0566 5.2826 5.2838 5.5071 5.5072 5.5764 5.5769 6.5686 6.5717 6.5726 6.5771 6.8542 6.8567 6.9601 6.9657 7.1237 7.1309 7.1694 7.1708 7.2131 7.2186 7.3182 7.3183 7.6373 7.6391 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 0.2086 0.2055 ( 18049 PWs) bands (ev): -18.1841 -18.1841 -18.1700 -18.1700 -18.1622 -18.1622 -18.1498 -18.1498 -15.1663 -15.1662 -15.1378 -15.1378 -15.1320 -15.1320 -15.1095 -15.1095 -14.0037 -14.0037 -13.9987 -13.9987 -13.9863 -13.9862 -13.9652 -13.9651 -13.7875 -13.7874 -13.7774 -13.7773 -13.7501 -13.7500 -13.7422 -13.7422 -7.4921 -7.4920 -7.3599 -7.3598 -7.3299 -7.3299 -7.2544 -7.2544 -4.6316 -4.6304 -4.6036 -4.6018 -4.5398 -4.5375 -4.5333 -4.5312 -4.4486 -4.4469 -4.4286 -4.4273 -4.3260 -4.3255 -4.3199 -4.3193 -3.2714 -3.2713 -3.2567 -3.2566 -3.2505 -3.2498 -3.2455 -3.2446 -2.0552 -2.0523 -2.0140 -2.0128 -1.9442 -1.9439 -1.8556 -1.8537 -1.7827 -1.7762 -1.7649 -1.7538 -1.7215 -1.7194 -1.6749 -1.6671 -1.6108 -1.5965 -1.5826 -1.5771 -1.4487 -1.4445 -1.3177 -1.3040 -1.2036 -1.1970 -1.1578 -1.1467 -1.0738 -1.0661 -0.9780 -0.9758 -0.9268 -0.9242 -0.8448 -0.8437 -0.7837 -0.7833 -0.7443 -0.7399 -0.6414 -0.6405 -0.5398 -0.5376 -0.3512 -0.3489 -0.3330 -0.3279 -0.1713 -0.1708 -0.1264 -0.1182 -0.0952 -0.0937 -0.0388 -0.0322 0.0024 0.0076 0.0509 0.0550 0.1003 0.1016 0.1586 0.1646 5.2356 5.2365 5.3948 5.3957 5.4663 5.4666 5.5465 5.5466 6.6628 6.6640 6.7020 6.7053 6.7900 6.7917 6.8709 6.8726 7.1023 7.1084 7.1962 7.1994 7.2241 7.2259 7.3513 7.3518 7.6188 7.6195 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 = 0.2000-0.0000-0.0000 ( 18040 PWs) bands (ev): -18.1950 -18.1950 -18.1705 -18.1705 -18.1566 -18.1566 -18.1385 -18.1385 -15.1791 -15.1791 -15.1354 -15.1354 -15.1104 -15.1104 -15.0873 -15.0873 -14.0200 -14.0200 -14.0113 -14.0111 -14.0104 -14.0102 -13.9562 -13.9559 -13.8146 -13.8139 -13.7718 -13.7713 -13.7709 -13.7706 -13.7248 -13.7245 -7.5598 -7.5598 -7.3542 -7.3542 -7.2290 -7.2290 -7.1886 -7.1884 -4.7808 -4.7808 -4.6719 -4.6689 -4.5894 -4.5890 -4.5582 -4.5540 -4.3993 -4.3947 -4.3719 -4.3699 -4.3688 -4.3674 -4.2080 -4.2075 -3.4114 -3.4109 -3.3612 -3.3602 -3.0883 -3.0872 -3.0859 -3.0847 -2.1523 -2.1482 -2.0869 -2.0829 -1.9313 -1.9305 -1.8982 -1.8965 -1.8398 -1.8228 -1.8075 -1.8019 -1.7791 -1.7663 -1.6788 -1.6775 -1.5730 -1.5728 -1.4829 -1.4727 -1.3733 -1.3697 -1.2927 -1.2672 -1.2590 -1.2475 -1.2291 -1.1792 -1.0485 -1.0356 -0.9677 -0.9513 -0.8778 -0.8648 -0.8434 -0.8358 -0.8217 -0.8165 -0.8033 -0.7942 -0.6319 -0.6088 -0.5794 -0.5716 -0.2572 -0.2544 -0.1696 -0.1691 -0.1345 -0.1286 -0.1146 -0.0997 -0.0816 -0.0808 -0.0553 -0.0548 -0.0221 -0.0136 0.0517 0.0531 0.1411 0.1432 0.2454 0.2489 5.0802 5.0811 5.2286 5.2288 5.4956 5.4959 5.5376 5.5384 6.6774 6.6798 6.6987 6.6991 6.8276 6.8300 6.8393 6.8407 7.0381 7.0385 7.1882 7.1912 7.2693 7.2710 7.2963 7.2996 7.5682 7.5714 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 = 0.2000-0.0000 0.2055 ( 18068 PWs) bands (ev): -18.1889 -18.1889 -18.1767 -18.1767 -18.1520 -18.1520 -18.1429 -18.1429 -15.1674 -15.1674 -15.1445 -15.1445 -15.1076 -15.1076 -15.0951 -15.0951 -14.0177 -14.0176 -14.0137 -14.0136 -13.9960 -13.9959 -13.9688 -13.9687 -13.7954 -13.7948 -13.7719 -13.7717 -13.7676 -13.7672 -13.7453 -13.7451 -7.4988 -7.4987 -7.3881 -7.3880 -7.2383 -7.2382 -7.2261 -7.2261 -4.7293 -4.7288 -4.6393 -4.6389 -4.5975 -4.5962 -4.4965 -4.4935 -4.4620 -4.4607 -4.3953 -4.3943 -4.3560 -4.3544 -4.2715 -4.2712 -3.4013 -3.4009 -3.3731 -3.3724 -3.0869 -3.0864 -3.0852 -3.0846 -2.0892 -2.0862 -2.0352 -2.0344 -1.9455 -1.9370 -1.8962 -1.8886 -1.8454 -1.8437 -1.7712 -1.7707 -1.7552 -1.7489 -1.6631 -1.6605 -1.6519 -1.6473 -1.4602 -1.4585 -1.4122 -1.3985 -1.3089 -1.3017 -1.2550 -1.2275 -1.1504 -1.1265 -1.0774 -1.0680 -0.9850 -0.9822 -0.9283 -0.9244 -0.9107 -0.9049 -0.7865 -0.7844 -0.6712 -0.6633 -0.6100 -0.6079 -0.4823 -0.4780 -0.3161 -0.3153 -0.2998 -0.2956 -0.1650 -0.1636 -0.1367 -0.1321 -0.0781 -0.0781 -0.0544 -0.0483 -0.0054 -0.0036 0.0558 0.0598 0.1564 0.1564 0.1991 0.2006 5.2032 5.2033 5.2927 5.2930 5.5243 5.5244 5.5682 5.5690 6.6507 6.6514 6.6646 6.6657 6.8286 6.8316 6.8455 6.8460 6.9701 6.9718 7.1302 7.1306 7.3562 7.3566 7.4102 7.4103 7.4654 7.4685 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 0.2086-0.0000 ( 18076 PWs) bands (ev): -18.1855 -18.1855 -18.1663 -18.1663 -18.1625 -18.1625 -18.1465 -18.1465 -15.1643 -15.1643 -15.1373 -15.1373 -15.1138 -15.1138 -15.0969 -15.0969 -14.0190 -14.0189 -14.0170 -14.0168 -13.9925 -13.9923 -13.9681 -13.9678 -13.8095 -13.8090 -13.7938 -13.7936 -13.7481 -13.7479 -13.7310 -13.7308 -7.5069 -7.5069 -7.3957 -7.3957 -7.2391 -7.2390 -7.1975 -7.1975 -4.7451 -4.7442 -4.6675 -4.6660 -4.6294 -4.6262 -4.5892 -4.5848 -4.3852 -4.3820 -4.3767 -4.3731 -4.3113 -4.3088 -4.2368 -4.2358 -3.3538 -3.3534 -3.3291 -3.3287 -3.1899 -3.1887 -3.1772 -3.1761 -2.0849 -2.0774 -2.0321 -2.0257 -1.9364 -1.9214 -1.9083 -1.9060 -1.7960 -1.7842 -1.7437 -1.7326 -1.6832 -1.6716 -1.6406 -1.6312 -1.5807 -1.5710 -1.5292 -1.5236 -1.3684 -1.3555 -1.3474 -1.3339 -1.2845 -1.2741 -1.2355 -1.2185 -1.0784 -1.0750 -0.9939 -0.9872 -0.9548 -0.9480 -0.7979 -0.7947 -0.7905 -0.7851 -0.7463 -0.7373 -0.6824 -0.6739 -0.6268 -0.6209 -0.2476 -0.2405 -0.2066 -0.1964 -0.1447 -0.1331 -0.1142 -0.1045 -0.0609 -0.0509 -0.0305 -0.0230 0.0124 0.0242 0.0559 0.0677 0.1034 0.1103 0.1925 0.1986 5.1231 5.1241 5.2065 5.2074 5.4739 5.4744 5.5220 5.5227 6.6254 6.6286 6.6717 6.6737 6.8810 6.8827 6.9299 6.9347 7.0605 7.0618 7.1850 7.1872 7.2226 7.2251 7.3291 7.3311 7.6128 7.6134 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 0.2086 0.2055 ( 18083 PWs) bands (ev): -18.1799 -18.1799 -18.1685 -18.1685 -18.1612 -18.1612 -18.1513 -18.1513 -15.1541 -15.1541 -15.1345 -15.1345 -15.1206 -15.1206 -15.1055 -15.1055 -14.0146 -14.0144 -14.0047 -14.0045 -13.9973 -13.9972 -13.9784 -13.9781 -13.7932 -13.7927 -13.7788 -13.7787 -13.7613 -13.7612 -13.7476 -13.7473 -7.4518 -7.4517 -7.3666 -7.3666 -7.2974 -7.2972 -7.2448 -7.2446 -4.6913 -4.6909 -4.6277 -4.6268 -4.6020 -4.5999 -4.5685 -4.5672 -4.4202 -4.4158 -4.3821 -4.3814 -4.3565 -4.3555 -4.2932 -4.2918 -3.3504 -3.3495 -3.3320 -3.3311 -3.1830 -3.1820 -3.1772 -3.1764 -2.0209 -2.0162 -1.9918 -1.9861 -1.9139 -1.9080 -1.8555 -1.8524 -1.8002 -1.7919 -1.7497 -1.7479 -1.7062 -1.7016 -1.6646 -1.6582 -1.5969 -1.5908 -1.5439 -1.5385 -1.4265 -1.4122 -1.3735 -1.3621 -1.2334 -1.2258 -1.1771 -1.1701 -1.1070 -1.0978 -1.0252 -1.0161 -0.9112 -0.9004 -0.8630 -0.8538 -0.8123 -0.8024 -0.7327 -0.7251 -0.5739 -0.5714 -0.5101 -0.5082 -0.3210 -0.3154 -0.2897 -0.2831 -0.1609 -0.1542 -0.1183 -0.1100 -0.0943 -0.0806 -0.0572 -0.0484 0.0203 0.0291 0.0509 0.0612 0.1104 0.1133 0.1508 0.1576 5.2512 5.2519 5.3265 5.3271 5.4617 5.4621 5.5169 5.5179 6.6732 6.6755 6.6928 6.6951 6.7649 6.7667 6.8678 6.8704 7.0235 7.0270 7.2077 7.2105 7.3284 7.3315 7.3887 7.3908 7.5247 7.5263 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 = 0.4000-0.0000-0.0000 ( 18038 PWs) bands (ev): -18.1781 -18.1781 -18.1681 -18.1681 -18.1565 -18.1565 -18.1502 -18.1502 -15.1380 -15.1380 -15.1232 -15.1232 -15.1025 -15.1025 -15.0963 -15.0963 -14.0314 -14.0311 -14.0288 -14.0284 -14.0132 -14.0129 -13.9909 -13.9906 -13.7995 -13.7990 -13.7832 -13.7828 -13.7811 -13.7807 -13.7592 -13.7588 -7.4005 -7.4005 -7.3623 -7.3622 -7.2539 -7.2537 -7.1891 -7.1890 -4.7362 -4.7360 -4.7102 -4.7098 -4.6782 -4.6774 -4.5895 -4.5871 -4.4698 -4.4685 -4.3812 -4.3748 -4.3036 -4.3022 -4.2880 -4.2832 -3.5225 -3.5222 -3.5017 -3.5015 -3.0280 -3.0273 -3.0163 -3.0160 -2.0585 -2.0520 -2.0035 -2.0015 -1.9220 -1.9131 -1.8930 -1.8877 -1.8080 -1.8014 -1.6262 -1.6147 -1.6126 -1.6036 -1.5944 -1.5754 -1.4618 -1.4607 -1.4190 -1.4097 -1.3665 -1.3527 -1.3493 -1.3468 -1.2892 -1.2708 -1.1795 -1.1570 -1.1232 -1.1207 -1.1047 -1.0835 -1.0731 -1.0414 -0.9730 -0.9681 -0.9063 -0.9058 -0.8391 -0.8289 -0.6136 -0.6136 -0.5454 -0.5427 -0.1902 -0.1902 -0.1698 -0.1664 -0.1057 -0.1020 -0.0624 -0.0588 -0.0362 -0.0328 -0.0198 -0.0138 0.0173 0.0191 0.0764 0.0812 0.1556 0.1574 0.2055 0.2070 5.0692 5.0696 5.1395 5.1401 5.5204 5.5215 5.5417 5.5422 6.6736 6.6790 6.7494 6.7554 6.8155 6.8202 6.8448 6.8497 6.9739 6.9754 7.0547 7.0554 7.4062 7.4092 7.4471 7.4479 7.5179 7.5185 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 = 0.4000-0.0000 0.2055 ( 18101 PWs) bands (ev): -18.1759 -18.1759 -18.1709 -18.1709 -18.1546 -18.1546 -18.1514 -18.1514 -15.1350 -15.1350 -15.1276 -15.1276 -15.1010 -15.1010 -15.0979 -15.0979 -14.0362 -14.0360 -14.0354 -14.0353 -14.0041 -14.0041 -13.9951 -13.9949 -13.7917 -13.7914 -13.7842 -13.7840 -13.7743 -13.7741 -13.7626 -13.7624 -7.3956 -7.3955 -7.3753 -7.3752 -7.2428 -7.2426 -7.2118 -7.2117 -4.7859 -4.7857 -4.7544 -4.7542 -4.5809 -4.5806 -4.5118 -4.5118 -4.4495 -4.4483 -4.4015 -4.3998 -4.3051 -4.3028 -4.3000 -4.2998 -3.5275 -3.5273 -3.5170 -3.5170 -3.0306 -3.0301 -3.0263 -3.0258 -2.0301 -2.0239 -1.9976 -1.9930 -1.9110 -1.9043 -1.8609 -1.8590 -1.7832 -1.7825 -1.7591 -1.7584 -1.6240 -1.6179 -1.5188 -1.5131 -1.5109 -1.5015 -1.4531 -1.4454 -1.4218 -1.4163 -1.3563 -1.3559 -1.2744 -1.2725 -1.2397 -1.2311 -1.1455 -1.1332 -1.0998 -1.0911 -0.9785 -0.9785 -0.9607 -0.9532 -0.8283 -0.8267 -0.7743 -0.7683 -0.4724 -0.4717 -0.4524 -0.4488 -0.2283 -0.2281 -0.2067 -0.2049 -0.1708 -0.1662 -0.1306 -0.1286 -0.0656 -0.0645 -0.0473 -0.0377 0.0195 0.0201 0.0554 0.0624 0.1525 0.1530 0.1787 0.1787 5.1765 5.1767 5.2057 5.2060 5.5534 5.5536 5.5558 5.5567 6.5168 6.5188 6.5568 6.5588 6.7808 6.7836 6.7893 6.7916 7.1299 7.1337 7.2183 7.2184 7.3412 7.3425 7.4023 7.4034 7.5253 7.5259 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 0.2086-0.0000 ( 18130 PWs) bands (ev): -18.1727 -18.1727 -18.1636 -18.1636 -18.1619 -18.1619 -18.1547 -18.1547 -15.1325 -15.1325 -15.1239 -15.1239 -15.1050 -15.1050 -15.1006 -15.1006 -14.0272 -14.0270 -14.0217 -14.0216 -14.0127 -14.0125 -13.9984 -13.9981 -13.7977 -13.7972 -13.7912 -13.7908 -13.7722 -13.7719 -13.7631 -13.7627 -7.3781 -7.3780 -7.3477 -7.3476 -7.2686 -7.2685 -7.2255 -7.2253 -4.7113 -4.7081 -4.6931 -4.6903 -4.6771 -4.6746 -4.6351 -4.6302 -4.4268 -4.4251 -4.3901 -4.3840 -4.3329 -4.3319 -4.3241 -4.3195 -3.3920 -3.3911 -3.3887 -3.3881 -3.1294 -3.1284 -3.1157 -3.1150 -2.0048 -2.0047 -1.9925 -1.9861 -1.9181 -1.9096 -1.8993 -1.8894 -1.7922 -1.7907 -1.7144 -1.6992 -1.5969 -1.5956 -1.5362 -1.5294 -1.5263 -1.5192 -1.4831 -1.4721 -1.4064 -1.3956 -1.3784 -1.3664 -1.3078 -1.2955 -1.2182 -1.1987 -1.0904 -1.0842 -1.0728 -1.0580 -0.9703 -0.9537 -0.9298 -0.9111 -0.8845 -0.8804 -0.8388 -0.8198 -0.5979 -0.5953 -0.5663 -0.5624 -0.1945 -0.1858 -0.1466 -0.1441 -0.1149 -0.1120 -0.0824 -0.0757 -0.0632 -0.0549 -0.0183 -0.0110 0.0351 0.0402 0.0668 0.0771 0.1449 0.1498 0.1741 0.1805 5.1425 5.1431 5.1844 5.1845 5.4267 5.4275 5.4766 5.4771 6.7447 6.7487 6.7813 6.7857 6.8283 6.8331 6.8803 6.8847 7.0024 7.0035 7.0617 7.0621 7.3371 7.3408 7.3750 7.3771 7.4944 7.4968 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 0.2086 0.2055 ( 18104 PWs) bands (ev): -18.1711 -18.1711 -18.1666 -18.1666 -18.1594 -18.1594 -18.1557 -18.1557 -15.1323 -15.1323 -15.1230 -15.1229 -15.1085 -15.1084 -15.0997 -15.0997 -14.0302 -14.0300 -14.0254 -14.0253 -14.0095 -14.0094 -14.0020 -14.0017 -13.7935 -13.7931 -13.7815 -13.7814 -13.7756 -13.7755 -13.7629 -13.7626 -7.3789 -7.3788 -7.3447 -7.3446 -7.2771 -7.2770 -7.2390 -7.2389 -4.7355 -4.7352 -4.7122 -4.7116 -4.6207 -4.6199 -4.6054 -4.6040 -4.4064 -4.4045 -4.3873 -4.3826 -4.3358 -4.3326 -4.3237 -4.3222 -3.4009 -3.3997 -3.3891 -3.3877 -3.1337 -3.1325 -3.1246 -3.1235 -2.0115 -2.0069 -1.9594 -1.9477 -1.9387 -1.9253 -1.8510 -1.8343 -1.7961 -1.7896 -1.7685 -1.7624 -1.6681 -1.6584 -1.6288 -1.6187 -1.4901 -1.4839 -1.4693 -1.4670 -1.4296 -1.4177 -1.3761 -1.3647 -1.2490 -1.2472 -1.1944 -1.1840 -1.1755 -1.1567 -1.0854 -1.0808 -0.9242 -0.9136 -0.8972 -0.8832 -0.8384 -0.8305 -0.8006 -0.7984 -0.4679 -0.4643 -0.4421 -0.4388 -0.2357 -0.2280 -0.2210 -0.2139 -0.1543 -0.1464 -0.1123 -0.1010 -0.0902 -0.0776 -0.0561 -0.0461 0.0318 0.0355 0.0606 0.0703 0.1149 0.1192 0.1364 0.1415 5.2424 5.2434 5.2690 5.2693 5.4399 5.4401 5.4900 5.4911 6.5765 6.5794 6.6068 6.6090 6.7991 6.8024 6.8533 6.8539 7.1294 7.1327 7.2108 7.2145 7.3040 7.3064 7.3772 7.3801 7.5238 7.5251 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 1.1924 ev ! total energy = -602.00355660 Ry Harris-Foulkes estimate = -602.00355660 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.58615905 Ry hartree contribution = 161.04106378 Ry xc contribution = -177.95152957 Ry ewald contribution = -362.50693176 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PCl3O.save init_run : 10.40s CPU 6.17s WALL ( 1 calls) electrons : 278.44s CPU 201.81s WALL ( 1 calls) Called by init_run: wfcinit : 8.38s CPU 4.90s WALL ( 1 calls) potinit : 0.22s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 214.34s CPU 167.47s WALL ( 11 calls) sum_band : 52.58s CPU 27.55s WALL ( 11 calls) v_of_rho : 0.57s CPU 0.30s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.54s CPU 0.28s WALL ( 12 calls) newd : 10.77s CPU 6.28s WALL ( 12 calls) mix_rho : 0.47s CPU 0.24s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.43s WALL ( 276 calls) cegterg : 202.48s CPU 161.38s WALL ( 132 calls) Called by sum_band: sum_band:bec : 8.58s CPU 4.40s WALL ( 132 calls) addusdens : 3.38s CPU 2.17s WALL ( 11 calls) Called by *egterg: h_psi : 142.92s CPU 100.43s WALL ( 639 calls) s_psi : 13.61s CPU 12.77s WALL ( 639 calls) g_psi : 0.12s CPU 0.12s WALL ( 495 calls) cdiaghg : 35.11s CPU 35.24s WALL ( 627 calls) cegterg:over : 6.58s CPU 6.50s WALL ( 495 calls) cegterg:upda : 5.08s CPU 5.13s WALL ( 495 calls) cegterg:last : 1.62s CPU 1.59s WALL ( 132 calls) cdiaghg:chol : 1.42s CPU 1.45s WALL ( 627 calls) cdiaghg:inve : 1.04s CPU 1.11s WALL ( 627 calls) cdiaghg:para : 2.67s CPU 2.66s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 115.41s CPU 77.92s WALL ( 639 calls) h_psi:vnl : 27.21s CPU 22.31s WALL ( 639 calls) add_vuspsi : 13.75s CPU 11.62s WALL ( 639 calls) General routines calbec : 22.42s CPU 15.24s WALL ( 771 calls) fft : 1.81s CPU 0.93s WALL ( 356 calls) ffts : 0.22s CPU 0.12s WALL ( 92 calls) fftw : 138.70s CPU 89.16s WALL ( 271964 calls) interpolate : 0.52s CPU 0.26s WALL ( 92 calls) Parallel routines fft_scatter : 91.30s CPU 63.90s WALL ( 272412 calls) PWSCF : 4m59.00s CPU 3m40.12s WALL This run was terminated on: 22:47: 9 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=