Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:15 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 43 12 5624 1808 266 Max 93 44 13 5629 1830 269 Sum 3329 1583 439 202551 65529 9623 bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 1331.3138 (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 = 51.0000 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)= 7.804568 celldm(2)= 1.589831 celldm(3)= 1.761501 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 1.589831 0.000000 ) a(3) = ( 0.000000 0.000000 1.761501 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.628998 -0.000000 ) b(3) = ( 0.000000 0.000000 0.567698 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Pt 10.00 195.08400 Pt( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.7949153 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8807506 ) 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 ) ( -0.7949153 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8807506 ) 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 ) ( -0.7949153 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8807506 ) 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 ) ( -0.7949153 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8807506 ) 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 0.1892325), wk = 0.0444444 k( 3) = ( 0.0000000 0.2096660 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2096660 0.1892325), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1892325), wk = 0.0888889 k( 7) = ( 0.2000000 0.2096660 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2096660 0.1892325), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1892325), wk = 0.0888889 k( 11) = ( 0.4000000 0.2096660 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2096660 0.1892325), 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: 202551 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 65529 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 490, 120) NL pseudopotentials 1.53 Mb ( 245, 408) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5626) G-vector shells 0.02 Mb ( 2660) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 490, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 1.78 Mb ( 14580, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 99.98685, renormalised to 100.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.2 secs total energy = -698.32341522 Ry Harris-Foulkes estimate = -699.12674095 Ry estimated scf accuracy < 1.08934349 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.1 total cpu time spent up to now is 24.2 secs total energy = -698.40230073 Ry Harris-Foulkes estimate = -699.74147633 Ry estimated scf accuracy < 3.28525900 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.3 total cpu time spent up to now is 32.6 secs total energy = -698.93683638 Ry Harris-Foulkes estimate = -698.95139149 Ry estimated scf accuracy < 0.02843134 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.84E-05, avg # of iterations = 9.2 total cpu time spent up to now is 44.2 secs total energy = -698.96893824 Ry Harris-Foulkes estimate = -698.97420474 Ry estimated scf accuracy < 0.01062437 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.06E-05, avg # of iterations = 10.2 total cpu time spent up to now is 55.3 secs total energy = -698.97097298 Ry Harris-Foulkes estimate = -698.97166976 Ry estimated scf accuracy < 0.00155447 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 8.2 total cpu time spent up to now is 65.7 secs total energy = -698.97145904 Ry Harris-Foulkes estimate = -698.97148426 Ry estimated scf accuracy < 0.00006809 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 5.4 total cpu time spent up to now is 76.4 secs total energy = -698.97149250 Ry Harris-Foulkes estimate = -698.97150717 Ry estimated scf accuracy < 0.00003170 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 5.0 total cpu time spent up to now is 83.2 secs total energy = -698.97149963 Ry Harris-Foulkes estimate = -698.97150036 Ry estimated scf accuracy < 0.00000199 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 5.1 total cpu time spent up to now is 93.7 secs total energy = -698.97150024 Ry Harris-Foulkes estimate = -698.97150157 Ry estimated scf accuracy < 0.00000346 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 5.0 total cpu time spent up to now is 101.3 secs total energy = -698.97150091 Ry Harris-Foulkes estimate = -698.97150094 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-11, avg # of iterations = 5.0 total cpu time spent up to now is 110.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8191 PWs) bands (ev): -36.1266 -36.1266 -36.1195 -36.1195 -36.1116 -36.1116 -36.1054 -36.1054 -15.1331 -15.1331 -15.1191 -15.1191 -15.0914 -15.0914 -15.0631 -15.0631 -14.6576 -14.6576 -14.6449 -14.6449 -14.6114 -14.6114 -14.5885 -14.5885 -14.5629 -14.5629 -14.5519 -14.5519 -14.5488 -14.5488 -14.5457 -14.5457 2.4382 2.4382 4.1397 4.1397 4.3565 4.3565 4.7921 4.7921 7.0825 7.0825 7.4323 7.4323 7.5700 7.5700 7.8524 7.8524 7.9635 7.9635 8.0173 8.0173 8.2897 8.2897 8.3774 8.3774 8.5560 8.5560 8.7445 8.7445 8.8214 8.8214 8.9068 8.9068 9.0532 9.0532 9.2166 9.2166 9.4730 9.4730 9.6416 9.6416 9.7289 9.7289 9.7597 9.7597 10.1769 10.1769 10.1788 10.1788 10.4168 10.4168 10.6422 10.6422 10.7738 10.7738 11.8524 11.8524 12.2798 12.2798 12.2900 12.2900 12.6927 12.6927 12.8830 12.8830 13.3846 13.3846 13.9991 13.9991 14.1857 14.1857 14.3873 14.3873 14.9338 14.9338 14.9683 14.9683 15.2389 15.2389 15.2409 15.2409 15.3995 15.3995 15.4553 15.4553 15.6862 15.6862 15.7132 15.7132 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 0.9649 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892 ( 8185 PWs) bands (ev): -36.1252 -36.1252 -36.1219 -36.1219 -36.1094 -36.1094 -36.1066 -36.1066 -15.1307 -15.1307 -15.1242 -15.1242 -15.0826 -15.0826 -15.0690 -15.0690 -14.6547 -14.6547 -14.6485 -14.6485 -14.6049 -14.6049 -14.5935 -14.5935 -14.5598 -14.5598 -14.5527 -14.5527 -14.5505 -14.5505 -14.5475 -14.5475 2.7431 2.7431 3.5229 3.5229 4.5035 4.5035 4.7747 4.7747 7.3571 7.3571 7.5123 7.5123 7.5249 7.5249 7.6834 7.6834 7.9984 7.9984 8.0768 8.0768 8.1051 8.1051 8.2574 8.2574 8.6094 8.6094 8.6604 8.6604 8.7550 8.7550 8.8190 8.8190 9.1706 9.1706 9.3151 9.3151 9.4237 9.4237 9.6414 9.6414 9.6666 9.6666 9.8269 9.8269 10.2487 10.2487 10.3806 10.3806 10.4300 10.4300 10.9841 10.9841 11.2607 11.2607 11.6420 11.6420 12.2504 12.2504 12.4241 12.4241 12.8170 12.8170 12.9566 12.9566 13.3413 13.3413 13.6916 13.6916 14.0121 14.0121 14.1801 14.1801 14.3038 14.3038 14.7320 14.7320 14.9508 14.9508 15.0848 15.0848 15.2400 15.2400 15.6054 15.6054 15.8066 15.8066 15.9370 15.9370 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097-0.0000 ( 8184 PWs) bands (ev): -36.1228 -36.1228 -36.1160 -36.1160 -36.1154 -36.1154 -36.1090 -36.1090 -15.1206 -15.1206 -15.1040 -15.1040 -15.0985 -15.0985 -15.0748 -15.0748 -14.6373 -14.6373 -14.6274 -14.6274 -14.6057 -14.6057 -14.5963 -14.5963 -14.5798 -14.5798 -14.5693 -14.5693 -14.5577 -14.5577 -14.5485 -14.5485 2.7740 2.7740 3.5693 3.5693 4.6174 4.6174 4.8049 4.8049 6.9843 6.9843 7.3019 7.3019 7.5204 7.5204 7.5978 7.5978 7.9817 7.9817 7.9997 7.9997 8.2056 8.2056 8.3442 8.3442 8.3798 8.3798 8.5629 8.5629 8.8179 8.8179 8.8639 8.8639 9.1883 9.1883 9.3031 9.3031 9.5675 9.5675 9.6883 9.6883 9.7345 9.7345 9.8612 9.8612 10.1007 10.1007 10.2371 10.2371 10.4399 10.4399 10.5515 10.5515 11.6595 11.6595 11.8633 11.8633 11.8809 11.8809 12.7813 12.7813 13.3146 13.3146 13.4605 13.4605 13.8360 13.8360 13.9311 13.9311 14.0334 14.0334 14.3111 14.3111 14.6845 14.6845 14.8359 14.8359 14.9760 14.9760 15.2013 15.2013 15.3586 15.3586 15.3929 15.3929 15.7092 15.7092 15.7889 15.7889 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 0.9998 0.9998 0.0940 0.0940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097 0.1892 ( 8172 PWs) bands (ev): -36.1218 -36.1218 -36.1191 -36.1191 -36.1124 -36.1124 -36.1099 -36.1099 -15.1180 -15.1180 -15.1113 -15.1113 -15.0892 -15.0892 -15.0790 -15.0790 -14.6349 -14.6349 -14.6299 -14.6299 -14.6015 -14.6015 -14.5965 -14.5965 -14.5792 -14.5792 -14.5746 -14.5746 -14.5550 -14.5550 -14.5508 -14.5508 3.0341 3.0341 3.5291 3.5291 4.3244 4.3244 4.5957 4.5957 7.2092 7.2092 7.3085 7.3085 7.4831 7.4831 7.5434 7.5434 7.9424 7.9424 8.0470 8.0470 8.1373 8.1373 8.1863 8.1863 8.5145 8.5145 8.5717 8.5717 8.7142 8.7142 8.7573 8.7573 9.2995 9.2995 9.3665 9.3665 9.5824 9.5824 9.7182 9.7182 9.9040 9.9040 9.9415 9.9415 10.2035 10.2035 10.3851 10.3851 10.6080 10.6080 11.0525 11.0525 11.4901 11.4901 12.0350 12.0350 12.3842 12.3842 12.4251 12.4251 12.6562 12.6562 12.9374 12.9374 13.6617 13.6617 14.0285 14.0285 14.0664 14.0664 14.1822 14.1822 14.2608 14.2608 14.5892 14.5892 14.9087 14.9087 15.0406 15.0406 15.4670 15.4670 15.4840 15.4840 15.8370 15.8370 16.0419 16.0419 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 ( 8156 PWs) bands (ev): -36.1255 -36.1255 -36.1198 -36.1198 -36.1108 -36.1108 -36.1058 -36.1058 -15.1326 -15.1326 -15.1211 -15.1211 -15.0910 -15.0910 -15.0683 -15.0683 -14.6570 -14.6570 -14.6491 -14.6491 -14.6074 -14.6074 -14.5902 -14.5902 -14.5707 -14.5707 -14.5622 -14.5622 -14.5473 -14.5473 -14.5456 -14.5456 2.7956 2.7956 4.3482 4.3482 4.4994 4.4994 4.8369 4.8369 7.4192 7.4192 7.4327 7.4327 7.5511 7.5511 7.6476 7.6476 7.9607 7.9607 8.0493 8.0493 8.3279 8.3279 8.4043 8.4043 8.5731 8.5731 8.7071 8.7071 8.8207 8.8207 8.9274 8.9274 9.0649 9.0649 9.3201 9.3201 9.4103 9.4103 9.6183 9.6183 9.8200 9.8200 9.9444 9.9444 10.0836 10.0836 10.2588 10.2588 10.4609 10.4609 10.5920 10.5920 10.7735 10.7735 11.4477 11.4477 11.9375 11.9375 12.1339 12.1339 12.2713 12.2713 12.6871 12.6871 12.7775 12.7775 13.7260 13.7260 14.0351 14.0351 14.1451 14.1451 14.2077 14.2077 14.6349 14.6349 14.8554 14.8554 15.3240 15.3240 15.5162 15.5162 15.5847 15.5847 15.6256 15.6256 15.7653 15.7653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1892 ( 8192 PWs) bands (ev): -36.1244 -36.1244 -36.1217 -36.1217 -36.1091 -36.1091 -36.1067 -36.1067 -15.1305 -15.1305 -15.1251 -15.1251 -15.0843 -15.0843 -15.0732 -15.0732 -14.6549 -14.6549 -14.6509 -14.6509 -14.6042 -14.6042 -14.5957 -14.5957 -14.5669 -14.5669 -14.5624 -14.5624 -14.5483 -14.5483 -14.5467 -14.5467 3.0781 3.0781 3.7897 3.7897 4.6218 4.6218 4.8454 4.8454 7.4421 7.4421 7.5109 7.5109 7.5761 7.5761 7.6369 7.6369 8.0140 8.0140 8.0613 8.0613 8.1581 8.1581 8.3637 8.3637 8.5855 8.5855 8.6988 8.6988 8.7664 8.7664 8.9575 8.9575 9.0535 9.0535 9.3122 9.3122 9.4585 9.4585 9.5788 9.5788 9.7580 9.7580 9.9309 9.9309 10.1463 10.1463 10.2935 10.2935 10.7392 10.7392 10.9310 10.9310 11.2110 11.2110 11.4356 11.4356 11.7130 11.7130 11.8387 11.8387 12.4641 12.4641 12.7378 12.7378 12.8171 12.8171 13.2138 13.2138 13.7784 13.7784 13.8895 13.8895 14.3603 14.3603 14.5533 14.5533 14.8960 14.8960 15.4094 15.4094 15.4353 15.4353 15.5062 15.5062 15.6817 15.6817 15.7571 15.7571 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 0.2097-0.0000 ( 8191 PWs) bands (ev): -36.1218 -36.1218 -36.1163 -36.1163 -36.1145 -36.1145 -36.1093 -36.1093 -15.1202 -15.1202 -15.1061 -15.1061 -15.0987 -15.0987 -15.0793 -15.0793 -14.6366 -14.6366 -14.6317 -14.6317 -14.6014 -14.6014 -14.5990 -14.5990 -14.5849 -14.5849 -14.5704 -14.5704 -14.5630 -14.5630 -14.5532 -14.5532 3.1042 3.1042 3.8208 3.8208 4.7663 4.7663 4.8855 4.8855 7.1565 7.1565 7.2664 7.2664 7.4812 7.4812 7.6294 7.6294 7.9421 7.9421 8.0468 8.0468 8.2319 8.2319 8.3522 8.3522 8.4960 8.4960 8.5740 8.5740 8.7427 8.7427 8.9074 8.9074 9.1113 9.1113 9.3384 9.3384 9.4868 9.4868 9.6332 9.6332 9.8325 9.8325 9.9556 9.9556 10.1179 10.1179 10.2367 10.2367 10.3921 10.3921 10.6950 10.6950 11.3903 11.3903 11.6068 11.6068 11.8348 11.8348 12.6223 12.6223 12.7240 12.7240 12.9686 12.9686 13.2062 13.2062 13.3674 13.3674 13.8182 13.8182 14.1737 14.1737 14.3390 14.3390 14.4494 14.4494 14.8580 14.8580 15.1228 15.1228 15.4847 15.4847 15.5572 15.5572 15.6701 15.6701 15.7884 15.7885 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 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097 0.1892 ( 8186 PWs) bands (ev): -36.1209 -36.1209 -36.1186 -36.1186 -36.1123 -36.1123 -36.1101 -36.1101 -15.1179 -15.1179 -15.1120 -15.1120 -15.0915 -15.0915 -15.0828 -15.0828 -14.6353 -14.6353 -14.6328 -14.6328 -14.6002 -14.6002 -14.5988 -14.5988 -14.5826 -14.5826 -14.5764 -14.5764 -14.5591 -14.5591 -14.5551 -14.5551 3.3418 3.3418 3.7841 3.7841 4.5056 4.5056 4.7283 4.7283 7.2312 7.2312 7.2766 7.2766 7.4379 7.4379 7.5450 7.5450 8.0032 8.0032 8.0641 8.0641 8.2393 8.2393 8.2812 8.2812 8.5622 8.5622 8.6135 8.6135 8.7963 8.7963 8.9112 8.9112 9.1235 9.1235 9.3462 9.3462 9.5375 9.5375 9.7111 9.7111 9.8895 9.8895 10.0379 10.0379 10.2289 10.2289 10.3132 10.3132 10.5375 10.5375 10.7086 10.7086 11.1728 11.1728 11.6788 11.6788 12.1597 12.1597 12.3089 12.3089 12.4593 12.4593 12.8210 12.8210 12.9618 12.9618 13.4240 13.4240 13.9460 13.9460 14.1620 14.1620 14.2800 14.2800 14.5206 14.5206 14.8627 14.8627 15.0695 15.0695 15.2613 15.2613 15.5229 15.5229 15.6922 15.6922 15.8620 15.8621 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 0.6027 0.6027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8182 PWs) bands (ev): -36.1232 -36.1232 -36.1210 -36.1210 -36.1088 -36.1088 -36.1069 -36.1069 -15.1305 -15.1305 -15.1260 -15.1260 -15.0879 -15.0879 -15.0794 -15.0794 -14.6567 -14.6567 -14.6549 -14.6549 -14.5993 -14.5993 -14.5891 -14.5891 -14.5861 -14.5861 -14.5775 -14.5775 -14.5479 -14.5479 -14.5468 -14.5468 3.7134 3.7134 4.6029 4.6029 4.7398 4.7398 4.7689 4.7689 7.1441 7.1441 7.2733 7.2733 7.5257 7.5257 7.7535 7.7535 8.1457 8.1457 8.2032 8.2032 8.4004 8.4004 8.6384 8.6384 8.6974 8.6974 8.8020 8.8020 8.8939 8.8939 9.0845 9.0845 9.2491 9.2491 9.3503 9.3503 9.6306 9.6306 9.7328 9.7328 9.7748 9.7748 9.8584 9.8584 9.9108 9.9108 10.1260 10.1260 10.2857 10.2857 10.6811 10.6811 11.0073 11.0073 11.1416 11.1416 11.2530 11.2530 11.4114 11.4114 11.9436 11.9436 12.1931 12.1931 12.2766 12.2766 12.6637 12.6637 12.9597 12.9597 13.2602 13.2602 14.4067 14.4067 14.8270 14.8270 14.9800 14.9800 15.1006 15.1006 15.4361 15.4361 15.4791 15.4791 15.5113 15.5113 15.5885 15.5886 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 0.0000 0.0000 0.0000 0.0000 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 0.1892 ( 8192 PWs) bands (ev): -36.1227 -36.1227 -36.1216 -36.1216 -36.1083 -36.1083 -36.1073 -36.1073 -15.1296 -15.1296 -15.1273 -15.1273 -15.0858 -15.0858 -15.0816 -15.0816 -14.6558 -14.6558 -14.6547 -14.6547 -14.6020 -14.6020 -14.5990 -14.5990 -14.5770 -14.5770 -14.5743 -14.5743 -14.5482 -14.5482 -14.5471 -14.5471 3.9039 3.9039 4.3248 4.3248 4.7823 4.7823 4.7991 4.7991 6.9918 6.9918 7.0855 7.0855 7.8158 7.8158 7.9422 7.9422 8.0540 8.0540 8.2083 8.2083 8.4023 8.4023 8.5601 8.5601 8.6626 8.6626 8.8058 8.8058 8.9394 8.9394 9.0567 9.0567 9.2190 9.2190 9.3612 9.3612 9.4883 9.4883 9.6235 9.6235 9.7958 9.7958 9.8889 9.8889 10.0290 10.0290 10.2213 10.2213 10.3851 10.3851 10.6305 10.6305 10.9153 10.9153 11.1209 11.1209 11.3587 11.3587 11.6664 11.6664 11.9394 11.9394 12.0790 12.0790 12.4065 12.4065 12.5366 12.5366 13.0544 13.0544 13.2666 13.2666 14.2973 14.2973 14.4508 14.4508 14.8304 14.8304 15.0306 15.0306 15.5331 15.5331 15.6211 15.6211 15.6847 15.6848 15.7216 15.7216 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 0.0000 0.0000 0.0000 0.0000 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 0.2097-0.0000 ( 8217 PWs) bands (ev): -36.1196 -36.1196 -36.1175 -36.1175 -36.1124 -36.1124 -36.1104 -36.1104 -15.1178 -15.1178 -15.1122 -15.1122 -15.0963 -15.0963 -15.0889 -15.0889 -14.6370 -14.6370 -14.6367 -14.6367 -14.6019 -14.6019 -14.5956 -14.5956 -14.5903 -14.5903 -14.5799 -14.5799 -14.5658 -14.5658 -14.5617 -14.5617 3.9433 3.9433 4.4233 4.4233 4.7325 4.7325 4.8714 4.8714 7.1192 7.1192 7.2254 7.2254 7.2629 7.2629 7.5453 7.5453 8.2033 8.2033 8.2611 8.2611 8.3638 8.3638 8.4709 8.4709 8.5930 8.5930 8.7778 8.7778 8.9069 8.9069 8.9932 8.9932 9.2061 9.2061 9.3672 9.3672 9.5195 9.5195 9.6427 9.6427 9.8118 9.8118 9.9775 9.9775 10.1024 10.1024 10.2946 10.2946 10.4407 10.4407 10.6119 10.6119 10.7490 10.7490 11.0988 11.0988 11.3479 11.3479 11.5333 11.5333 12.0081 12.0081 12.3546 12.3546 12.8503 12.8503 12.9827 12.9827 13.2867 13.2867 13.5780 13.5780 14.1785 14.1785 14.2515 14.2515 14.6100 14.6100 14.7644 14.7644 15.4736 15.4736 15.7223 15.7223 15.7608 15.7608 15.9265 15.9265 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 0.2097 0.1892 ( 8197 PWs) bands (ev): -36.1191 -36.1191 -36.1181 -36.1181 -36.1118 -36.1118 -36.1108 -36.1108 -15.1167 -15.1167 -15.1140 -15.1140 -15.0942 -15.0942 -15.0906 -15.0906 -14.6373 -14.6373 -14.6370 -14.6370 -14.6015 -14.6015 -14.5994 -14.5994 -14.5855 -14.5855 -14.5817 -14.5817 -14.5638 -14.5638 -14.5620 -14.5620 4.0907 4.0907 4.3625 4.3625 4.6942 4.6942 4.7983 4.7983 7.0573 7.0573 7.1039 7.1039 7.4003 7.4003 7.5805 7.5805 8.1572 8.1572 8.2662 8.2662 8.3978 8.3978 8.4816 8.4816 8.7252 8.7252 8.8166 8.8166 8.9093 8.9093 8.9843 8.9843 9.1284 9.1284 9.3490 9.3490 9.5326 9.5326 9.6411 9.6411 9.8525 9.8525 9.9111 9.9111 10.0693 10.0693 10.2028 10.2028 10.3625 10.3625 10.4457 10.4457 10.6945 10.6945 10.9090 10.9090 11.6075 11.6075 11.9010 11.9010 12.1314 12.1314 12.3488 12.3488 12.7635 12.7635 12.9247 12.9247 13.4141 13.4141 13.7375 13.7375 14.2550 14.2550 14.3246 14.3246 14.6001 14.6001 14.7017 14.7017 15.5241 15.5241 15.5718 15.5718 15.7288 15.7288 15.8829 15.8829 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 0.7587 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.4297 ev ! total energy = -698.97150095 Ry Harris-Foulkes estimate = -698.97150096 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.20803165 Ry hartree contribution = 106.33072356 Ry xc contribution = -190.13450792 Ry ewald contribution = -537.95920371 Ry smearing contrib. (-TS) = -0.00048124 Ry convergence has been achieved in 11 iterations Writing output data file ScSiPt.save init_run : 2.98s CPU 3.29s WALL ( 1 calls) electrons : 99.76s CPU 104.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.42s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 86.21s CPU 87.07s WALL ( 11 calls) sum_band : 10.37s CPU 11.79s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 3.13s CPU 4.90s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 276 calls) cegterg : 81.72s CPU 82.53s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.98s WALL ( 132 calls) addusdens : 2.13s CPU 3.47s WALL ( 11 calls) Called by *egterg: h_psi : 38.00s CPU 38.44s WALL ( 942 calls) s_psi : 7.16s CPU 7.20s WALL ( 942 calls) g_psi : 0.12s CPU 0.11s WALL ( 798 calls) cdiaghg : 28.03s CPU 28.40s WALL ( 930 calls) cegterg:over : 3.98s CPU 4.02s WALL ( 798 calls) cegterg:upda : 3.51s CPU 3.54s WALL ( 798 calls) cegterg:last : 1.23s CPU 1.22s WALL ( 145 calls) cdiaghg:chol : 1.78s CPU 1.79s WALL ( 930 calls) cdiaghg:inve : 1.29s CPU 1.35s WALL ( 930 calls) cdiaghg:para : 2.42s CPU 2.45s WALL ( 1860 calls) Called by h_psi: h_psi:vloc : 25.32s CPU 25.78s WALL ( 942 calls) h_psi:vnl : 12.58s CPU 12.54s WALL ( 942 calls) add_vuspsi : 6.88s CPU 6.95s WALL ( 942 calls) General routines calbec : 7.36s CPU 7.25s WALL ( 1074 calls) fft : 0.54s CPU 0.53s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 26.64s CPU 27.01s WALL ( 245480 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 10.34s CPU 10.57s WALL ( 245928 calls) PWSCF : 1m47.25s CPU 1m53.30s WALL This run was terminated on: 21: 9: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=