Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 31 8 2369 1293 184 Max 48 32 9 2375 1322 193 Sum 3391 2271 623 170841 93981 13575 bravais-lattice index = 14 lattice parameter (alat) = 11.8448 a.u. unit-cell volume = 2231.0937 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 11.844802 celldm(2)= 1.104499 celldm(3)= 1.215539 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 1.104499 0.000000 ) a(3) = ( 0.000000 0.000000 1.215539 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.905388 -0.000000 ) b(3) = ( 0.000000 0.000000 0.822680 ) PseudoPot. # 1 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Cl 7.00 35.45300 Cl( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5522495 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5522495 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2742267), wk = 0.0555556 k( 3) = ( 0.0000000 0.3017959 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3017959 0.2742267), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2742267), wk = 0.1111111 k( 7) = ( 0.2500000 0.3017959 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3017959 0.2742267), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2742267), wk = 0.0555556 k( 11) = ( -0.5000000 0.3017959 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3017959 0.2742267), wk = 0.1111111 k( 13) = ( -0.2500000 0.3017959 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3017959 -0.2742267), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 170841 G-vectors FFT dimensions: ( 64, 72, 75) Smooth grid: 93981 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 328, 116) NL pseudopotentials 1.02 Mb ( 164, 408) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2375) G-vector shells 0.01 Mb ( 1211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 328, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.98053, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 8.6 total cpu time spent up to now is 31.0 secs total energy = -579.17460349 Ry Harris-Foulkes estimate = -579.30756241 Ry estimated scf accuracy < 0.28543385 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 6.4 total cpu time spent up to now is 41.0 secs total energy = -579.24292274 Ry Harris-Foulkes estimate = -579.27325967 Ry estimated scf accuracy < 0.05956739 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.20E-05, avg # of iterations = 7.9 total cpu time spent up to now is 52.6 secs total energy = -579.25911382 Ry Harris-Foulkes estimate = -579.25782305 Ry estimated scf accuracy < 0.00195713 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.04E-06, avg # of iterations = 13.9 total cpu time spent up to now is 70.4 secs total energy = -579.25961608 Ry Harris-Foulkes estimate = -579.25964613 Ry estimated scf accuracy < 0.00010309 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.07E-07, avg # of iterations = 4.6 total cpu time spent up to now is 80.0 secs total energy = -579.25964653 Ry Harris-Foulkes estimate = -579.25964439 Ry estimated scf accuracy < 0.00000570 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.9 total cpu time spent up to now is 90.7 secs total energy = -579.25964907 Ry Harris-Foulkes estimate = -579.25964966 Ry estimated scf accuracy < 0.00000124 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.6 total cpu time spent up to now is 99.5 secs total energy = -579.25964944 Ry Harris-Foulkes estimate = -579.25964940 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 4.0 total cpu time spent up to now is 109.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11703 PWs) bands (ev): -36.4468 -36.4468 -36.4455 -36.4455 -36.4436 -36.4436 -36.4435 -36.4435 -17.7522 -17.7522 -17.7436 -17.7436 -17.7388 -17.7388 -17.7104 -17.7104 -17.3938 -17.3938 -17.3850 -17.3850 -17.3826 -17.3826 -17.3569 -17.3569 -17.3527 -17.3527 -17.3453 -17.3453 -17.3368 -17.3368 -17.3291 -17.3291 -11.1662 -11.1662 -10.7735 -10.7735 -10.7606 -10.7606 -10.7114 -10.7114 -10.7053 -10.7053 -10.6831 -10.6831 -10.6737 -10.6737 -10.6486 -10.6486 -0.6050 -0.6050 -0.3107 -0.3107 -0.1080 -0.1080 0.0514 0.0514 0.1182 0.1182 0.2306 0.2306 0.2546 0.2546 0.3597 0.3597 0.4329 0.4329 0.5558 0.5558 0.7585 0.7585 0.7718 0.7718 0.8106 0.8106 0.8463 0.8463 0.9523 0.9523 0.9849 0.9849 1.1296 1.1296 1.1767 1.1767 1.4216 1.4216 1.4734 1.4734 1.7091 1.7091 1.7183 1.7183 1.7893 1.7893 1.8726 1.8726 7.5969 7.5969 7.6559 7.6559 8.0287 8.0287 8.0697 8.0697 8.0818 8.0818 8.0988 8.0988 8.1452 8.1452 8.2466 8.2466 8.3146 8.3146 8.6238 8.6239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2742 ( 11737 PWs) bands (ev): -36.4465 -36.4465 -36.4459 -36.4459 -36.4435 -36.4435 -36.4435 -36.4435 -17.7502 -17.7502 -17.7460 -17.7460 -17.7310 -17.7310 -17.7171 -17.7171 -17.3908 -17.3908 -17.3857 -17.3857 -17.3744 -17.3744 -17.3586 -17.3586 -17.3559 -17.3559 -17.3445 -17.3445 -17.3411 -17.3411 -17.3329 -17.3329 -11.0840 -11.0840 -10.8982 -10.8982 -10.7259 -10.7259 -10.7109 -10.7109 -10.7076 -10.7076 -10.6736 -10.6736 -10.6715 -10.6715 -10.6563 -10.6563 -0.4393 -0.4393 -0.2160 -0.2160 0.0380 0.0380 0.0524 0.0524 0.0772 0.0772 0.1208 0.1208 0.2969 0.2969 0.4555 0.4555 0.4628 0.4628 0.5331 0.5331 0.7476 0.7476 0.8096 0.8096 0.8353 0.8353 0.8821 0.8821 0.8930 0.8930 1.0423 1.0423 1.1975 1.1975 1.2401 1.2401 1.2701 1.2701 1.3247 1.3247 1.3524 1.3524 1.4873 1.4873 1.7835 1.7835 1.8177 1.8177 7.9300 7.9300 8.0345 8.0345 8.0947 8.0947 8.0980 8.0980 8.1770 8.1770 8.2000 8.2000 8.2147 8.2148 8.2634 8.2634 8.4321 8.4321 8.4934 8.4934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3018-0.0000 ( 11764 PWs) bands (ev): -36.4460 -36.4460 -36.4450 -36.4450 -36.4444 -36.4444 -36.4441 -36.4441 -17.7487 -17.7487 -17.7454 -17.7454 -17.7337 -17.7337 -17.7185 -17.7185 -17.3948 -17.3948 -17.3881 -17.3881 -17.3718 -17.3718 -17.3561 -17.3561 -17.3510 -17.3510 -17.3452 -17.3452 -17.3380 -17.3380 -17.3374 -17.3374 -11.0666 -11.0666 -10.8621 -10.8621 -10.7773 -10.7773 -10.7514 -10.7514 -10.6950 -10.6950 -10.6657 -10.6657 -10.6596 -10.6596 -10.6498 -10.6498 -0.5496 -0.5496 -0.4135 -0.4135 0.0671 0.0671 0.1117 0.1117 0.1652 0.1652 0.2298 0.2298 0.2327 0.2327 0.3843 0.3843 0.4715 0.4715 0.6271 0.6271 0.7279 0.7279 0.7673 0.7673 0.8492 0.8492 0.8757 0.8757 0.9099 0.9099 0.9259 0.9259 1.0302 1.0302 1.0582 1.0582 1.4329 1.4329 1.5409 1.5409 1.6094 1.6094 1.6901 1.6901 1.7293 1.7293 1.8059 1.8059 7.5243 7.5243 7.6386 7.6386 7.7346 7.7346 8.0177 8.0177 8.1155 8.1155 8.2880 8.2880 8.4484 8.4484 8.5208 8.5208 8.6200 8.6200 8.6836 8.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3018 0.2742 ( 11777 PWs) bands (ev): -36.4458 -36.4458 -36.4453 -36.4453 -36.4443 -36.4443 -36.4441 -36.4441 -17.7468 -17.7468 -17.7401 -17.7401 -17.7352 -17.7352 -17.7236 -17.7236 -17.3887 -17.3887 -17.3832 -17.3832 -17.3712 -17.3712 -17.3601 -17.3601 -17.3552 -17.3552 -17.3482 -17.3482 -17.3412 -17.3412 -17.3361 -17.3361 -10.9977 -10.9977 -10.8529 -10.8529 -10.8201 -10.8201 -10.7602 -10.7602 -10.6928 -10.6928 -10.6730 -10.6730 -10.6702 -10.6702 -10.6673 -10.6673 -0.3687 -0.3687 -0.1849 -0.1849 -0.0124 -0.0124 0.0866 0.0866 0.2045 0.2045 0.2373 0.2373 0.3266 0.3266 0.4674 0.4674 0.5450 0.5450 0.5652 0.5652 0.6829 0.6829 0.7200 0.7200 0.7419 0.7419 0.8675 0.8675 0.8883 0.8883 0.9358 0.9358 0.9751 0.9751 1.1625 1.1625 1.2479 1.2479 1.3108 1.3108 1.5194 1.5194 1.5674 1.5674 1.7234 1.7234 1.7615 1.7615 7.6700 7.6700 7.8916 7.8916 7.9467 7.9467 8.0903 8.0903 8.2587 8.2587 8.3264 8.3264 8.4835 8.4835 8.5743 8.5743 8.5770 8.5770 8.7928 8.7929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11758 PWs) bands (ev): -36.4466 -36.4466 -36.4457 -36.4457 -36.4436 -36.4436 -36.4435 -36.4435 -17.7508 -17.7508 -17.7426 -17.7426 -17.7365 -17.7365 -17.7149 -17.7149 -17.3916 -17.3916 -17.3853 -17.3853 -17.3761 -17.3761 -17.3583 -17.3583 -17.3499 -17.3499 -17.3485 -17.3485 -17.3421 -17.3421 -17.3321 -17.3321 -11.0994 -11.0994 -10.7948 -10.7948 -10.7560 -10.7560 -10.7187 -10.7187 -10.7011 -10.7011 -10.6949 -10.6949 -10.6904 -10.6904 -10.6737 -10.6737 -0.4264 -0.4264 -0.3729 -0.3729 -0.2720 -0.2720 0.0546 0.0546 0.0854 0.0854 0.2178 0.2178 0.2632 0.2632 0.3971 0.3971 0.5100 0.5100 0.5773 0.5773 0.6158 0.6158 0.7508 0.7508 0.8802 0.8802 0.9106 0.9106 1.0150 1.0150 1.0593 1.0593 1.1729 1.1729 1.2415 1.2415 1.3678 1.3678 1.4965 1.4965 1.5493 1.5493 1.6957 1.6957 1.7778 1.7778 1.7894 1.7894 7.7696 7.7696 7.9517 7.9517 8.1305 8.1306 8.1638 8.1638 8.1938 8.1938 8.1963 8.1963 8.3521 8.3521 8.3722 8.3722 8.4086 8.4088 8.5608 8.5608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2742 ( 11753 PWs) bands (ev): -36.4464 -36.4464 -36.4459 -36.4459 -36.4436 -36.4436 -36.4435 -36.4435 -17.7534 -17.7534 -17.7401 -17.7401 -17.7313 -17.7313 -17.7201 -17.7201 -17.3974 -17.3974 -17.3785 -17.3785 -17.3715 -17.3715 -17.3592 -17.3592 -17.3558 -17.3558 -17.3477 -17.3477 -17.3408 -17.3408 -17.3330 -17.3330 -11.0359 -11.0359 -10.8909 -10.8909 -10.7491 -10.7491 -10.7308 -10.7308 -10.7001 -10.7001 -10.6970 -10.6970 -10.6734 -10.6734 -10.6562 -10.6562 -0.3281 -0.3281 -0.2849 -0.2849 -0.0759 -0.0759 -0.0062 -0.0062 0.0875 0.0875 0.1688 0.1688 0.2686 0.2686 0.4610 0.4610 0.5333 0.5333 0.6204 0.6204 0.7273 0.7273 0.7487 0.7487 0.8425 0.8425 0.8578 0.8578 0.9487 0.9487 1.0108 1.0108 1.1378 1.1378 1.1611 1.1611 1.3377 1.3377 1.3605 1.3605 1.4958 1.4958 1.6198 1.6198 1.6761 1.6761 1.7233 1.7233 7.9400 7.9400 8.0045 8.0045 8.0863 8.0863 8.1896 8.1896 8.2061 8.2061 8.3290 8.3290 8.3472 8.3472 8.4371 8.4372 8.4432 8.4433 8.5897 8.5897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3018-0.0000 ( 11757 PWs) bands (ev): -36.4459 -36.4459 -36.4452 -36.4452 -36.4443 -36.4443 -36.4441 -36.4441 -17.7465 -17.7465 -17.7425 -17.7425 -17.7349 -17.7349 -17.7224 -17.7224 -17.3932 -17.3932 -17.3824 -17.3824 -17.3713 -17.3713 -17.3592 -17.3592 -17.3542 -17.3542 -17.3454 -17.3454 -17.3417 -17.3417 -17.3358 -17.3358 -11.0134 -11.0134 -10.8394 -10.8394 -10.7815 -10.7815 -10.7353 -10.7353 -10.7222 -10.7222 -10.7050 -10.7050 -10.6738 -10.6738 -10.6621 -10.6621 -0.4533 -0.4533 -0.4356 -0.4356 -0.1360 -0.1360 0.0078 0.0078 0.1144 0.1144 0.1959 0.1959 0.2609 0.2609 0.4730 0.4730 0.5463 0.5463 0.6668 0.6668 0.7057 0.7057 0.7543 0.7543 0.8550 0.8550 0.8749 0.8749 0.9258 0.9258 1.0620 1.0620 1.1105 1.1105 1.1463 1.1463 1.4389 1.4389 1.5035 1.5035 1.5642 1.5642 1.6324 1.6324 1.7529 1.7529 1.7740 1.7740 7.6681 7.6681 7.7738 7.7738 7.8477 7.8477 8.1438 8.1438 8.1655 8.1655 8.2652 8.2652 8.4472 8.4473 8.4712 8.4712 8.6140 8.6141 8.7447 8.7450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3018 0.2742 ( 11743 PWs) bands (ev): -36.4457 -36.4457 -36.4453 -36.4453 -36.4443 -36.4443 -36.4442 -36.4442 -17.7475 -17.7475 -17.7387 -17.7387 -17.7342 -17.7342 -17.7262 -17.7262 -17.3914 -17.3914 -17.3810 -17.3810 -17.3703 -17.3703 -17.3642 -17.3642 -17.3547 -17.3547 -17.3462 -17.3462 -17.3393 -17.3393 -17.3356 -17.3356 -10.9621 -10.9621 -10.8504 -10.8504 -10.8131 -10.8131 -10.7628 -10.7628 -10.7127 -10.7127 -10.6907 -10.6907 -10.6786 -10.6786 -10.6668 -10.6668 -0.3329 -0.3329 -0.2776 -0.2776 -0.1516 -0.1516 -0.0280 -0.0280 0.2057 0.2057 0.2669 0.2669 0.3213 0.3213 0.4842 0.4842 0.5435 0.5435 0.6123 0.6123 0.6845 0.6845 0.7191 0.7191 0.8429 0.8429 0.8994 0.8994 0.9375 0.9375 1.0298 1.0298 1.0873 1.0873 1.1509 1.1509 1.3084 1.3084 1.3579 1.3579 1.3953 1.3953 1.5748 1.5748 1.7070 1.7070 1.7419 1.7419 7.7389 7.7389 7.8725 7.8725 7.9843 7.9843 8.1042 8.1042 8.2084 8.2084 8.3095 8.3095 8.4346 8.4346 8.5621 8.5621 8.6283 8.6286 8.6826 8.6826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 11734 PWs) bands (ev): -36.4462 -36.4462 -36.4462 -36.4462 -36.4436 -36.4436 -36.4436 -36.4436 -17.7464 -17.7464 -17.7464 -17.7464 -17.7257 -17.7257 -17.7257 -17.7257 -17.3872 -17.3872 -17.3872 -17.3872 -17.3612 -17.3612 -17.3612 -17.3612 -17.3551 -17.3551 -17.3551 -17.3551 -17.3392 -17.3392 -17.3391 -17.3391 -10.9364 -10.9364 -10.9363 -10.9363 -10.7406 -10.7406 -10.7405 -10.7405 -10.7074 -10.7074 -10.7073 -10.7073 -10.6836 -10.6836 -10.6835 -10.6835 -0.3828 -0.3828 -0.3827 -0.3827 -0.1248 -0.1248 -0.1248 -0.1248 0.0539 0.0539 0.0539 0.0539 0.4857 0.4857 0.4857 0.4857 0.5090 0.5090 0.5090 0.5090 0.7886 0.7886 0.7887 0.7887 0.8768 0.8768 0.8768 0.8768 1.0711 1.0711 1.0711 1.0711 1.1758 1.1758 1.1758 1.1758 1.2343 1.2343 1.2344 1.2344 1.6951 1.6951 1.6952 1.6952 1.7843 1.7843 1.7844 1.7844 8.1736 8.1736 8.1737 8.1737 8.1840 8.1840 8.1840 8.1840 8.2330 8.2330 8.2331 8.2331 8.3924 8.3924 8.3925 8.3925 8.6118 8.6118 8.6118 8.6118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2742 ( 11778 PWs) bands (ev): -36.4462 -36.4462 -36.4462 -36.4462 -36.4436 -36.4436 -36.4436 -36.4436 -17.7547 -17.7547 -17.7363 -17.7363 -17.7273 -17.7273 -17.7273 -17.7273 -17.4007 -17.4007 -17.3738 -17.3738 -17.3653 -17.3653 -17.3644 -17.3644 -17.3566 -17.3566 -17.3495 -17.3495 -17.3378 -17.3378 -17.3357 -17.3357 -10.9311 -10.9311 -10.9310 -10.9310 -10.7673 -10.7673 -10.7660 -10.7660 -10.7142 -10.7142 -10.7138 -10.7138 -10.6608 -10.6608 -10.6543 -10.6543 -0.2944 -0.2944 -0.2890 -0.2890 -0.0678 -0.0678 -0.0536 -0.0536 0.0781 0.0781 0.1138 0.1138 0.3626 0.3626 0.3890 0.3890 0.6111 0.6111 0.6381 0.6381 0.6557 0.6557 0.6857 0.6857 0.8895 0.8895 0.9108 0.9108 0.9875 0.9875 0.9918 0.9918 1.1364 1.1364 1.1837 1.1837 1.3366 1.3366 1.3409 1.3409 1.5334 1.5334 1.5392 1.5392 1.7217 1.7217 1.7231 1.7231 8.0129 8.0129 8.0166 8.0166 8.1757 8.1757 8.1768 8.1768 8.2224 8.2224 8.2239 8.2239 8.4986 8.4987 8.5072 8.5074 8.6767 8.6768 8.6819 8.7031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3018 0.0000 ( 11780 PWs) bands (ev): -36.4455 -36.4455 -36.4455 -36.4455 -36.4442 -36.4442 -36.4442 -36.4442 -17.7419 -17.7419 -17.7419 -17.7419 -17.7313 -17.7313 -17.7313 -17.7313 -17.3855 -17.3855 -17.3855 -17.3855 -17.3635 -17.3635 -17.3635 -17.3635 -17.3553 -17.3553 -17.3553 -17.3553 -17.3378 -17.3378 -17.3378 -17.3378 -10.8845 -10.8845 -10.8844 -10.8844 -10.7830 -10.7830 -10.7830 -10.7830 -10.7050 -10.7050 -10.7049 -10.7049 -10.6966 -10.6966 -10.6966 -10.6966 -0.3602 -0.3602 -0.3602 -0.3602 -0.2350 -0.2350 -0.2350 -0.2350 0.1281 0.1281 0.1281 0.1281 0.3316 0.3316 0.3317 0.3317 0.6452 0.6452 0.6452 0.6452 0.7798 0.7798 0.7799 0.7799 0.9153 0.9153 0.9154 0.9154 1.1063 1.1063 1.1063 1.1063 1.2265 1.2265 1.2265 1.2265 1.2853 1.2853 1.2854 1.2854 1.6498 1.6498 1.6498 1.6498 1.7277 1.7277 1.7278 1.7278 8.0099 8.0099 8.0099 8.0099 8.0333 8.0333 8.0333 8.0333 8.1936 8.1936 8.1937 8.1937 8.3515 8.3515 8.3516 8.3516 8.7777 8.7777 8.7777 8.7777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3018 0.2742 ( 11750 PWs) bands (ev): -36.4455 -36.4455 -36.4455 -36.4455 -36.4442 -36.4442 -36.4442 -36.4442 -17.7484 -17.7484 -17.7347 -17.7347 -17.7345 -17.7345 -17.7300 -17.7300 -17.3931 -17.3931 -17.3777 -17.3777 -17.3728 -17.3728 -17.3682 -17.3682 -17.3488 -17.3488 -17.3485 -17.3485 -17.3367 -17.3367 -17.3362 -17.3362 -10.8844 -10.8844 -10.8838 -10.8838 -10.7950 -10.7950 -10.7950 -10.7950 -10.7130 -10.7130 -10.7113 -10.7113 -10.6806 -10.6806 -10.6773 -10.6773 -0.3056 -0.3056 -0.3027 -0.3027 -0.2036 -0.2036 -0.1983 -0.1983 0.1887 0.1887 0.2065 0.2065 0.3764 0.3764 0.3765 0.3765 0.6331 0.6331 0.6385 0.6385 0.7456 0.7456 0.7722 0.7722 0.9018 0.9018 0.9058 0.9058 1.0285 1.0285 1.0363 1.0363 1.1711 1.1711 1.1895 1.1895 1.3090 1.3090 1.3397 1.3397 1.5193 1.5193 1.5452 1.5452 1.6529 1.6529 1.6638 1.6638 7.8897 7.8897 7.8918 7.8918 7.9550 7.9550 7.9564 7.9564 8.2467 8.2467 8.2487 8.2487 8.4642 8.4642 8.4652 8.4652 8.6765 8.6765 8.6777 8.6777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3018-0.0000 ( 11757 PWs) bands (ev): -36.4459 -36.4459 -36.4452 -36.4452 -36.4443 -36.4443 -36.4441 -36.4441 -17.7465 -17.7465 -17.7425 -17.7425 -17.7349 -17.7349 -17.7224 -17.7224 -17.3932 -17.3932 -17.3824 -17.3824 -17.3713 -17.3713 -17.3592 -17.3592 -17.3542 -17.3542 -17.3454 -17.3454 -17.3417 -17.3417 -17.3358 -17.3358 -11.0134 -11.0134 -10.8394 -10.8394 -10.7814 -10.7814 -10.7354 -10.7354 -10.7222 -10.7222 -10.7050 -10.7050 -10.6738 -10.6738 -10.6620 -10.6620 -0.4533 -0.4533 -0.4356 -0.4356 -0.1360 -0.1360 0.0079 0.0079 0.1144 0.1144 0.1959 0.1959 0.2609 0.2609 0.4730 0.4730 0.5464 0.5464 0.6669 0.6669 0.7057 0.7057 0.7543 0.7543 0.8550 0.8550 0.8749 0.8749 0.9258 0.9258 1.0620 1.0620 1.1105 1.1105 1.1463 1.1463 1.4389 1.4389 1.5035 1.5035 1.5642 1.5642 1.6324 1.6324 1.7529 1.7529 1.7740 1.7740 7.6681 7.6681 7.7738 7.7738 7.8477 7.8477 8.1438 8.1438 8.1655 8.1655 8.2652 8.2652 8.4472 8.4473 8.4712 8.4712 8.6140 8.6141 8.7448 8.7449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3018-0.2742 ( 11743 PWs) bands (ev): -36.4457 -36.4457 -36.4453 -36.4453 -36.4443 -36.4443 -36.4442 -36.4442 -17.7475 -17.7475 -17.7387 -17.7387 -17.7342 -17.7342 -17.7262 -17.7262 -17.3914 -17.3914 -17.3810 -17.3810 -17.3703 -17.3703 -17.3641 -17.3641 -17.3547 -17.3547 -17.3462 -17.3462 -17.3393 -17.3393 -17.3356 -17.3356 -10.9621 -10.9621 -10.8505 -10.8505 -10.8131 -10.8131 -10.7628 -10.7628 -10.7126 -10.7126 -10.6908 -10.6908 -10.6785 -10.6785 -10.6668 -10.6668 -0.3329 -0.3329 -0.2775 -0.2775 -0.1516 -0.1516 -0.0279 -0.0279 0.2057 0.2057 0.2669 0.2669 0.3212 0.3212 0.4842 0.4842 0.5435 0.5435 0.6124 0.6124 0.6845 0.6845 0.7191 0.7191 0.8429 0.8429 0.8994 0.8994 0.9375 0.9375 1.0298 1.0298 1.0872 1.0872 1.1509 1.1509 1.3083 1.3083 1.3580 1.3580 1.3953 1.3953 1.5748 1.5748 1.7069 1.7069 1.7420 1.7420 7.7389 7.7389 7.8725 7.8725 7.9843 7.9843 8.1042 8.1042 8.2084 8.2084 8.3095 8.3095 8.4346 8.4346 8.5621 8.5621 8.6283 8.6283 8.6825 8.6826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.1583 ev ! total energy = -579.25964946 Ry Harris-Foulkes estimate = -579.25964946 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.72296082 Ry hartree contribution = 130.82730005 Ry xc contribution = -135.79155462 Ry ewald contribution = -369.57243408 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaCl2.save init_run : 2.50s CPU 2.63s WALL ( 1 calls) electrons : 102.79s CPU 103.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.17s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 91.39s CPU 92.13s WALL ( 9 calls) sum_band : 9.97s CPU 10.03s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.42s CPU 1.44s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 266 calls) cegterg : 88.90s CPU 89.55s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.78s WALL ( 126 calls) addusdens : 0.60s CPU 0.61s WALL ( 9 calls) Called by *egterg: h_psi : 43.05s CPU 43.59s WALL ( 1051 calls) s_psi : 5.40s CPU 5.37s WALL ( 1051 calls) g_psi : 0.08s CPU 0.07s WALL ( 911 calls) cdiaghg : 33.30s CPU 33.34s WALL ( 1023 calls) cegterg:over : 3.74s CPU 3.79s WALL ( 911 calls) cegterg:upda : 2.96s CPU 2.98s WALL ( 911 calls) cegterg:last : 0.73s CPU 0.73s WALL ( 127 calls) cdiaghg:chol : 1.63s CPU 1.59s WALL ( 1023 calls) cdiaghg:inve : 1.24s CPU 1.22s WALL ( 1023 calls) cdiaghg:para : 2.37s CPU 2.51s WALL ( 2046 calls) Called by h_psi: h_psi:vloc : 33.49s CPU 34.08s WALL ( 1051 calls) h_psi:vnl : 9.45s CPU 9.41s WALL ( 1051 calls) add_vuspsi : 5.07s CPU 5.03s WALL ( 1051 calls) General routines calbec : 5.71s CPU 5.69s WALL ( 1177 calls) fft : 0.20s CPU 0.20s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 37.43s CPU 38.18s WALL ( 219136 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 25.20s CPU 25.82s WALL ( 219481 calls) PWSCF : 1m50.70s CPU 1m54.54s WALL This run was terminated on: 5:46:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=