Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:30 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), 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 57 24 6 3751 1028 146 Max 58 25 7 3759 1056 155 Sum 4115 1747 485 270381 74927 10905 bravais-lattice index = 14 lattice parameter (alat) = 8.6436 a.u. unit-cell volume = 1777.2367 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 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)= 8.643607 celldm(2)= 1.599694 celldm(3)= 1.720376 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 1.599694 0.000000 ) a(3) = ( 0.000000 0.000000 1.720376 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.625120 -0.000000 ) b(3) = ( 0.000000 0.000000 0.581268 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) 8 Sym. Ops., with 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 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7998470 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8601880 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7998470 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8601880 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7998470 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8601880 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7998470 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8601880 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 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 0.1937561), wk = 0.0444444 k( 3) = ( 0.0000000 0.2083732 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2083732 0.1937561), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1937561), wk = 0.0888889 k( 7) = ( 0.2000000 0.2083732 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2083732 0.1937561), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1937561), wk = 0.0888889 k( 11) = ( 0.4000000 0.2083732 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2083732 0.1937561), 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: 270381 G-vectors FFT dimensions: ( 60, 96, 100) Smooth grid: 74927 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 272, 120) NL pseudopotentials 0.85 Mb ( 136, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3759) G-vector shells 0.01 Mb ( 1908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 272, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 99.97755, renormalised to 100.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 6.8 total cpu time spent up to now is 34.1 secs total energy = -641.08088055 Ry Harris-Foulkes estimate = -641.61957614 Ry estimated scf accuracy < 0.74341002 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 5.2 total cpu time spent up to now is 44.8 secs total energy = -641.11238155 Ry Harris-Foulkes estimate = -642.02865776 Ry estimated scf accuracy < 2.26453355 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 3.2 total cpu time spent up to now is 51.6 secs total energy = -641.44256082 Ry Harris-Foulkes estimate = -641.45235148 Ry estimated scf accuracy < 0.02226408 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.23E-05, avg # of iterations = 9.9 total cpu time spent up to now is 64.1 secs total energy = -641.47851071 Ry Harris-Foulkes estimate = -641.48228178 Ry estimated scf accuracy < 0.01105499 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.11E-05, avg # of iterations = 12.5 total cpu time spent up to now is 73.7 secs total energy = -641.47825968 Ry Harris-Foulkes estimate = -641.47922045 Ry estimated scf accuracy < 0.00241496 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 10.2 total cpu time spent up to now is 87.7 secs total energy = -641.47913470 Ry Harris-Foulkes estimate = -641.47918555 Ry estimated scf accuracy < 0.00017545 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.2 total cpu time spent up to now is 94.4 secs total energy = -641.47915473 Ry Harris-Foulkes estimate = -641.47917186 Ry estimated scf accuracy < 0.00004380 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 4.8 total cpu time spent up to now is 102.4 secs total energy = -641.47916488 Ry Harris-Foulkes estimate = -641.47916637 Ry estimated scf accuracy < 0.00000372 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 4.1 total cpu time spent up to now is 111.0 secs total energy = -641.47916602 Ry Harris-Foulkes estimate = -641.47916620 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 4.1 total cpu time spent up to now is 118.0 secs total energy = -641.47916605 Ry Harris-Foulkes estimate = -641.47916613 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 3.4 total cpu time spent up to now is 124.9 secs total energy = -641.47916611 Ry Harris-Foulkes estimate = -641.47916611 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 4.4 total cpu time spent up to now is 135.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9383 PWs) bands (ev): -29.9700 -29.9700 -29.9633 -29.9633 -29.9609 -29.9609 -29.9546 -29.9546 -11.3010 -11.3010 -11.2871 -11.2871 -11.2751 -11.2751 -11.2417 -11.2417 -10.9481 -10.9481 -10.9363 -10.9363 -10.9264 -10.9264 -10.9023 -10.9023 -10.8720 -10.8720 -10.8617 -10.8617 -10.8616 -10.8616 -10.8558 -10.8558 -0.5149 -0.5149 0.5588 0.5588 0.8259 0.8259 1.0710 1.0710 5.0344 5.0344 5.4227 5.4227 5.6240 5.6240 5.7320 5.7320 5.9810 5.9810 6.0674 6.0674 6.1533 6.1533 6.2770 6.2770 6.5479 6.5479 6.6510 6.6510 6.7085 6.7085 6.8853 6.8853 6.8939 6.8939 7.3774 7.3774 7.4624 7.4624 7.6551 7.6551 7.7902 7.7902 7.9628 7.9628 8.0696 8.0696 8.1841 8.1841 8.2373 8.2373 8.2766 8.2766 8.4589 8.4589 9.1443 9.1443 9.4734 9.4734 9.7251 9.7251 9.7849 9.7849 10.6633 10.6633 10.9674 10.9674 11.5302 11.5302 11.8841 11.8841 12.0578 12.0578 12.1532 12.1532 12.6889 12.6889 12.9994 12.9994 13.1625 13.1625 13.4183 13.4183 13.5314 13.5314 13.7073 13.7074 13.8833 13.8833 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1938 ( 9382 PWs) bands (ev): -29.9689 -29.9689 -29.9661 -29.9661 -29.9582 -29.9582 -29.9556 -29.9556 -11.2988 -11.2988 -11.2930 -11.2930 -11.2639 -11.2639 -11.2485 -11.2485 -10.9455 -10.9455 -10.9399 -10.9399 -10.9184 -10.9184 -10.9059 -10.9059 -10.8715 -10.8715 -10.8655 -10.8655 -10.8606 -10.8606 -10.8581 -10.8581 -0.3055 -0.3055 0.2022 0.2022 0.9117 0.9117 1.0593 1.0593 5.2482 5.2482 5.4988 5.4988 5.6320 5.6320 5.6747 5.6747 5.8886 5.8886 6.0833 6.0833 6.1678 6.1678 6.2881 6.2881 6.4669 6.4669 6.5319 6.5319 6.6202 6.6202 6.7277 6.7277 7.0957 7.0957 7.2427 7.2427 7.6011 7.6011 7.6657 7.6657 7.8256 7.8256 7.8822 7.8822 8.1727 8.1727 8.2174 8.2174 8.2393 8.2393 8.5012 8.5012 8.8921 8.8921 9.0422 9.0422 9.5885 9.5885 9.8378 9.8378 10.2583 10.2583 10.2884 10.2884 10.5549 10.5549 10.7136 10.7136 11.3892 11.3892 11.6745 11.6745 12.2197 12.2197 12.3217 12.3217 12.9687 12.9687 13.3406 13.3406 13.5999 13.5999 13.6803 13.6803 13.6948 13.6948 13.7895 13.7895 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084-0.0000 ( 9386 PWs) bands (ev): -29.9677 -29.9677 -29.9631 -29.9631 -29.9612 -29.9612 -29.9568 -29.9568 -11.2928 -11.2928 -11.2811 -11.2811 -11.2727 -11.2727 -11.2511 -11.2511 -10.9343 -10.9343 -10.9289 -10.9289 -10.9142 -10.9142 -10.9063 -10.9063 -10.8851 -10.8851 -10.8772 -10.8772 -10.8675 -10.8675 -10.8596 -10.8596 -0.2970 -0.2970 0.2076 0.2076 0.9644 0.9644 1.0595 1.0595 4.9248 4.9248 5.1207 5.1207 5.6730 5.6730 5.7534 5.7534 6.0120 6.0120 6.0508 6.0508 6.1394 6.1394 6.3006 6.3006 6.3790 6.3790 6.5134 6.5134 6.6904 6.6904 6.6958 6.6958 7.2500 7.2500 7.4012 7.4012 7.5671 7.5671 7.6694 7.6694 7.8323 7.8323 7.8816 7.8816 8.1297 8.1297 8.1763 8.1763 8.2799 8.2799 8.3490 8.3490 9.0397 9.0397 9.1882 9.1882 9.4031 9.4031 9.8009 9.8009 10.4304 10.4304 11.1102 11.1102 11.3395 11.3395 11.3728 11.3728 11.6612 11.6612 11.9233 11.9233 12.1368 12.1368 12.2827 12.2827 12.3936 12.3936 12.9009 12.9009 13.2541 13.2541 13.3916 13.3916 13.5651 13.5651 13.7631 13.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 0.1938 ( 9373 PWs) bands (ev): -29.9669 -29.9669 -29.9649 -29.9649 -29.9594 -29.9594 -29.9576 -29.9576 -11.2902 -11.2902 -11.2848 -11.2848 -11.2661 -11.2661 -11.2558 -11.2558 -10.9315 -10.9315 -10.9282 -10.9282 -10.9117 -10.9117 -10.9066 -10.9066 -10.8853 -10.8853 -10.8821 -10.8821 -10.8661 -10.8661 -10.8625 -10.8625 -0.1310 -0.1310 0.1612 0.1612 0.8381 0.8381 0.9626 0.9626 5.1435 5.1435 5.2767 5.2767 5.5603 5.5603 5.6349 5.6349 5.9312 5.9312 6.0978 6.0978 6.1904 6.1904 6.2738 6.2738 6.3876 6.3876 6.4871 6.4871 6.5907 6.5907 6.6162 6.6162 7.3256 7.3256 7.4105 7.4105 7.6369 7.6369 7.6837 7.6837 7.8645 7.8645 7.9375 7.9375 8.1417 8.1417 8.2419 8.2419 8.4432 8.4432 8.6857 8.6857 8.9832 8.9832 9.3255 9.3255 9.6508 9.6508 9.8337 9.8337 9.9174 9.9174 10.1158 10.1158 10.9453 10.9453 11.3593 11.3593 11.4799 11.4799 12.0508 12.0508 12.0637 12.0637 12.2902 12.2902 12.6288 12.6288 12.9536 12.9536 13.4294 13.4294 13.5056 13.5056 13.5717 13.5717 13.6638 13.6638 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 9357 PWs) bands (ev): -29.9691 -29.9691 -29.9637 -29.9637 -29.9600 -29.9600 -29.9550 -29.9550 -11.3001 -11.3001 -11.2886 -11.2886 -11.2743 -11.2743 -11.2476 -11.2476 -10.9469 -10.9469 -10.9437 -10.9437 -10.9185 -10.9185 -10.9044 -10.9044 -10.8802 -10.8802 -10.8735 -10.8735 -10.8578 -10.8578 -10.8559 -10.8559 -0.2690 -0.2690 0.6867 0.6867 0.9020 0.9020 1.0832 1.0832 5.1722 5.1722 5.3234 5.3234 5.4679 5.4679 5.7710 5.7710 6.0033 6.0033 6.0584 6.0584 6.2785 6.2785 6.3062 6.3062 6.5583 6.5583 6.5874 6.5874 6.8051 6.8051 6.8435 6.8435 6.8720 6.8720 7.3756 7.3756 7.4147 7.4147 7.6884 7.6884 7.7330 7.7330 7.9706 7.9706 8.0112 8.0112 8.0817 8.0817 8.2412 8.2412 8.3161 8.3161 8.4925 8.4925 8.8195 8.8195 9.2676 9.2676 9.4839 9.4839 9.5322 9.5322 10.0623 10.0623 10.2383 10.2383 10.6495 10.6495 11.4469 11.4469 11.7002 11.7002 12.4567 12.4567 12.8004 12.8004 13.0986 13.0986 13.3259 13.3259 13.5784 13.5784 13.7132 13.7132 13.8244 13.8244 13.8317 13.8317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9359 PWs) bands (ev): -29.9681 -29.9681 -29.9657 -29.9657 -29.9581 -29.9581 -29.9559 -29.9559 -11.2982 -11.2982 -11.2932 -11.2932 -11.2659 -11.2659 -11.2533 -11.2533 -10.9454 -10.9454 -10.9434 -10.9434 -10.9162 -10.9162 -10.9083 -10.9083 -10.8787 -10.8787 -10.8738 -10.8738 -10.8584 -10.8584 -10.8569 -10.8569 -0.0791 -0.0791 0.3736 0.3736 0.9703 0.9703 1.0832 1.0832 5.2376 5.2376 5.4183 5.4183 5.5139 5.5139 5.6773 5.6773 5.9844 5.9844 6.1036 6.1036 6.1506 6.1506 6.3328 6.3328 6.4737 6.4737 6.6031 6.6031 6.6570 6.6570 6.8270 6.8270 6.9203 6.9203 7.3917 7.3917 7.5365 7.5365 7.6429 7.6429 7.7586 7.7586 7.9306 7.9306 8.0500 8.0500 8.1887 8.1887 8.3723 8.3723 8.5210 8.5210 8.7396 8.7396 8.9143 8.9143 9.1525 9.1525 9.2035 9.2035 9.7637 9.7637 9.9675 9.9675 10.0812 10.0812 10.5233 10.5233 11.0883 11.0883 11.3790 11.3790 12.5251 12.5251 12.9131 12.9131 13.0166 13.0166 13.2123 13.2123 13.3559 13.3559 13.7908 13.7908 13.9722 13.9722 14.0595 14.0595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084-0.0000 ( 9356 PWs) bands (ev): -29.9668 -29.9668 -29.9623 -29.9623 -29.9615 -29.9615 -29.9572 -29.9572 -11.2920 -11.2920 -11.2805 -11.2805 -11.2751 -11.2751 -11.2559 -11.2559 -10.9338 -10.9338 -10.9318 -10.9318 -10.9112 -10.9112 -10.9080 -10.9080 -10.8908 -10.8908 -10.8791 -10.8791 -10.8715 -10.8715 -10.8633 -10.8633 -0.0733 -0.0733 0.3741 0.3741 1.0204 1.0204 1.0883 1.0883 5.0406 5.0406 5.1342 5.1342 5.4430 5.4430 5.6690 5.6690 6.0115 6.0115 6.1051 6.1051 6.2455 6.2455 6.3135 6.3135 6.4448 6.4448 6.5117 6.5117 6.7240 6.7240 6.8319 6.8319 6.9732 6.9732 7.4193 7.4193 7.5274 7.5274 7.7527 7.7527 7.8126 7.8126 7.9372 7.9372 8.0172 8.0172 8.0713 8.0713 8.1978 8.1978 8.4156 8.4156 8.8354 8.8354 9.0913 9.0913 9.1927 9.1927 9.7322 9.7322 9.8127 9.8127 10.3113 10.3113 10.5781 10.5781 10.7077 10.7077 11.1539 11.1539 11.6816 11.6816 12.4316 12.4316 12.4947 12.4947 12.7845 12.7845 12.9943 12.9943 13.2289 13.2289 13.4897 13.4897 13.7752 13.7752 14.0355 14.0355 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 0.1938 ( 9356 PWs) bands (ev): -29.9661 -29.9661 -29.9643 -29.9643 -29.9596 -29.9596 -29.9578 -29.9578 -11.2898 -11.2898 -11.2848 -11.2848 -11.2688 -11.2688 -11.2600 -11.2600 -10.9324 -10.9324 -10.9316 -10.9316 -10.9102 -10.9102 -10.9081 -10.9081 -10.8894 -10.8894 -10.8842 -10.8842 -10.8686 -10.8686 -10.8652 -10.8652 0.0748 0.0748 0.3320 0.3320 0.9170 0.9170 1.0152 1.0152 5.1255 5.1255 5.2209 5.2209 5.3993 5.3993 5.5440 5.5440 6.0618 6.0618 6.1362 6.1362 6.2463 6.2463 6.3126 6.3126 6.4485 6.4485 6.5017 6.5017 6.6411 6.6411 6.7244 6.7244 7.1051 7.1051 7.4238 7.4238 7.5976 7.5976 7.7602 7.7602 7.8301 7.8301 7.9555 7.9555 8.1144 8.1144 8.2275 8.2275 8.2830 8.2830 8.4623 8.4623 8.8219 8.8219 9.0990 9.0990 9.4075 9.4075 9.4954 9.4954 9.6932 9.6932 9.9271 9.9271 10.2930 10.2930 10.7699 10.7699 11.2057 11.2057 11.8076 11.8076 12.3664 12.3664 12.4535 12.4535 12.8174 12.8174 12.9428 12.9428 13.3330 13.3330 13.6285 13.6285 13.7687 13.7687 14.0733 14.0734 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 0.7663 0.7663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9322 PWs) bands (ev): -29.9670 -29.9670 -29.9649 -29.9649 -29.9581 -29.9581 -29.9562 -29.9562 -11.2973 -11.2973 -11.2928 -11.2928 -11.2705 -11.2705 -11.2604 -11.2604 -10.9487 -10.9487 -10.9472 -10.9472 -10.9087 -10.9087 -10.9016 -10.9016 -10.8963 -10.8963 -10.8892 -10.8892 -10.8576 -10.8576 -10.8571 -10.8571 0.3398 0.3398 0.8982 0.8982 0.9467 0.9467 1.0193 1.0193 4.9162 4.9162 5.0701 5.0701 5.5192 5.5192 5.5362 5.5362 6.1377 6.1377 6.2541 6.2541 6.5316 6.5316 6.5605 6.5605 6.6507 6.6507 6.7125 6.7125 6.7597 6.7597 6.8382 6.8382 6.9296 6.9296 7.2806 7.2806 7.4947 7.4947 7.6407 7.6407 7.7613 7.7613 7.8467 7.8467 7.8792 7.8792 8.0353 8.0353 8.1092 8.1092 8.3419 8.3419 8.5730 8.5730 8.6665 8.6665 8.7604 8.7604 8.9036 8.9036 9.1809 9.1809 9.3915 9.3915 9.6441 9.6441 10.1088 10.1088 10.2625 10.2625 10.9397 10.9397 12.6699 12.6699 12.8817 12.8817 12.9842 12.9842 13.4715 13.4715 13.8766 13.8766 13.9334 13.9334 13.9650 13.9650 14.0628 14.0629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9353 PWs) bands (ev): -29.9665 -29.9665 -29.9655 -29.9655 -29.9576 -29.9576 -29.9566 -29.9566 -11.2965 -11.2965 -11.2942 -11.2942 -11.2683 -11.2683 -11.2633 -11.2633 -10.9471 -10.9471 -10.9465 -10.9465 -10.9140 -10.9140 -10.9115 -10.9115 -10.8875 -10.8875 -10.8845 -10.8845 -10.8576 -10.8576 -10.8568 -10.8568 0.4595 0.4595 0.7188 0.7188 1.0038 1.0038 1.0213 1.0213 4.8037 4.8037 4.8889 4.8889 5.6728 5.6728 5.7204 5.7204 6.1164 6.1164 6.2335 6.2335 6.3977 6.3977 6.5153 6.5153 6.6416 6.6416 6.7042 6.7042 6.7926 6.7926 6.8529 6.8529 6.9031 6.9031 7.2898 7.2898 7.4577 7.4577 7.6684 7.6684 7.8089 7.8089 7.9134 7.9134 7.9616 7.9616 8.0837 8.0837 8.1342 8.1342 8.3185 8.3185 8.4708 8.4708 8.5836 8.5836 8.8200 8.8200 9.1150 9.1150 9.2984 9.2984 9.4740 9.4740 9.7095 9.7095 10.0434 10.0434 10.4957 10.4957 10.7713 10.7713 12.2460 12.2460 12.3972 12.3972 13.1926 13.1926 13.4023 13.4023 13.7319 13.7319 13.8847 13.8847 14.0834 14.0834 14.1861 14.1861 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 0.7483 0.7483 0.0000 0.0000 0.0000 0.0000 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 0.2084-0.0000 ( 9335 PWs) bands (ev): -29.9648 -29.9648 -29.9627 -29.9627 -29.9603 -29.9603 -29.9584 -29.9584 -11.2889 -11.2889 -11.2830 -11.2830 -11.2752 -11.2752 -11.2667 -11.2667 -10.9363 -10.9363 -10.9327 -10.9327 -10.9122 -10.9122 -10.9036 -10.9036 -10.8980 -10.8980 -10.8891 -10.8891 -10.8729 -10.8729 -10.8701 -10.8701 0.4730 0.4730 0.7571 0.7571 0.9586 0.9586 1.0381 1.0381 4.9606 4.9606 5.0660 5.0660 5.1808 5.1808 5.3773 5.3773 6.2668 6.2668 6.3100 6.3100 6.4159 6.4159 6.4728 6.4728 6.5720 6.5720 6.6780 6.6780 6.7512 6.7512 6.8426 6.8426 6.9092 6.9092 7.3428 7.3428 7.5461 7.5461 7.6698 7.6698 7.8106 7.8106 7.8949 7.8949 7.9407 7.9407 8.0241 8.0241 8.2121 8.2121 8.3161 8.3161 8.4608 8.4608 8.7019 8.7019 8.8796 8.8796 8.9650 8.9650 9.3399 9.3399 9.6998 9.6998 9.9406 9.9406 10.3487 10.3487 10.4912 10.4912 11.1036 11.1036 12.4029 12.4029 12.5504 12.5504 12.7074 12.7074 12.8292 12.8292 13.8269 13.8269 14.1323 14.1323 14.3288 14.3290 14.3731 14.3731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 0.1938 ( 9374 PWs) bands (ev): -29.9644 -29.9644 -29.9635 -29.9635 -29.9597 -29.9597 -29.9587 -29.9587 -11.2880 -11.2880 -11.2853 -11.2853 -11.2729 -11.2729 -11.2688 -11.2688 -10.9361 -10.9361 -10.9347 -10.9347 -10.9116 -10.9116 -10.9089 -10.9089 -10.8926 -10.8926 -10.8897 -10.8897 -10.8709 -10.8709 -10.8697 -10.8697 0.5605 0.5605 0.7145 0.7145 0.9542 0.9542 1.0029 1.0029 4.8841 4.8841 4.9368 4.9368 5.2578 5.2578 5.3556 5.3556 6.2520 6.2520 6.2931 6.2931 6.4141 6.4141 6.4554 6.4554 6.6044 6.6044 6.6762 6.6762 6.7561 6.7561 6.8134 6.8134 6.9948 6.9948 7.3439 7.3439 7.4914 7.4914 7.6654 7.6654 7.8676 7.8676 7.9176 7.9176 8.0005 8.0005 8.0773 8.0773 8.1741 8.1741 8.2894 8.2894 8.3776 8.3776 8.5643 8.5643 9.0317 9.0317 9.3453 9.3453 9.4763 9.4763 9.8227 9.8227 9.9272 9.9272 10.1456 10.1456 10.7799 10.7799 11.0935 11.0935 12.2749 12.2749 12.3831 12.3831 12.6656 12.6656 12.7518 12.7518 13.6188 13.6188 13.7838 13.7838 14.1821 14.1822 14.3450 14.3451 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 0.6124 0.6124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7861 ev ! total energy = -641.47916612 Ry Harris-Foulkes estimate = -641.47916612 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.37332494 Ry hartree contribution = 102.35839076 Ry xc contribution = -193.23686615 Ry ewald contribution = -472.22682816 Ry smearing contrib. (-TS) = -0.00053764 Ry convergence has been achieved in 12 iterations Writing output data file CaSbPt.save init_run : 2.86s CPU 3.03s WALL ( 1 calls) electrons : 118.42s CPU 122.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.24s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 103.85s CPU 104.83s WALL ( 13 calls) sum_band : 11.61s CPU 12.93s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.13s WALL ( 13 calls) newd : 2.73s CPU 4.07s WALL ( 13 calls) mix_rho : 0.10s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 324 calls) cegterg : 100.64s CPU 101.51s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.26s WALL ( 156 calls) addusdens : 1.41s CPU 2.58s WALL ( 13 calls) Called by *egterg: h_psi : 47.10s CPU 47.93s WALL ( 1124 calls) s_psi : 6.84s CPU 6.70s WALL ( 1124 calls) g_psi : 0.06s CPU 0.07s WALL ( 956 calls) cdiaghg : 38.55s CPU 38.56s WALL ( 1100 calls) cegterg:over : 4.30s CPU 4.35s WALL ( 956 calls) cegterg:upda : 2.91s CPU 2.98s WALL ( 956 calls) cegterg:last : 0.99s CPU 1.00s WALL ( 170 calls) cdiaghg:chol : 1.77s CPU 1.72s WALL ( 1100 calls) cdiaghg:inve : 1.33s CPU 1.30s WALL ( 1100 calls) cdiaghg:para : 2.77s CPU 2.84s WALL ( 2200 calls) Called by h_psi: h_psi:vloc : 35.61s CPU 36.31s WALL ( 1124 calls) h_psi:vnl : 11.39s CPU 11.52s WALL ( 1124 calls) add_vuspsi : 6.05s CPU 6.13s WALL ( 1124 calls) General routines calbec : 6.93s CPU 6.99s WALL ( 1280 calls) fft : 0.46s CPU 0.51s WALL ( 397 calls) ffts : 0.06s CPU 0.05s WALL ( 104 calls) fftw : 39.00s CPU 39.64s WALL ( 281108 calls) interpolate : 0.15s CPU 0.15s WALL ( 104 calls) Parallel routines fft_scatter : 28.35s CPU 28.84s WALL ( 281609 calls) PWSCF : 2m 7.27s CPU 2m20.25s WALL This run was terminated on: 5:50:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=