Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:36 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 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 52 22 6 3180 868 128 Max 54 23 7 3185 890 133 Sum 3807 1605 449 229137 63471 9323 bravais-lattice index = 14 lattice parameter (alat) = 8.1939 a.u. unit-cell volume = 1505.6329 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 8.193852 celldm(2)= 1.640913 celldm(3)= 1.667897 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 1.640913 0.000000 ) a(3) = ( 0.000000 0.000000 1.667897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.609417 -0.000000 ) b(3) = ( 0.000000 0.000000 0.599558 ) PseudoPot. # 1 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. # 2 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. # 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 Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.8204566 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8339483 ) 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 ) ( 0.8204566 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8339483 ) 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 ) ( 0.8204566 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8339483 ) 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 ) ( 0.8204566 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8339483 ) 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 0.1998525), wk = 0.0444444 k( 3) = ( 0.0000000 0.2031389 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2031389 0.1998525), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1998525), wk = 0.0888889 k( 7) = ( 0.2000000 0.2031389 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2031389 0.1998525), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1998525), wk = 0.0888889 k( 11) = ( 0.4000000 0.2031389 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2031389 0.1998525), 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: 229137 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 63471 G-vectors FFT dimensions: ( 36, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 224, 116) NL pseudopotentials 0.70 Mb ( 112, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3185) G-vector shells 0.01 Mb ( 1561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 224, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 95.97768, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 70.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 4.9 total cpu time spent up to now is 30.5 secs total energy = -606.85348157 Ry Harris-Foulkes estimate = -607.71268000 Ry estimated scf accuracy < 1.13734623 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.9 total cpu time spent up to now is 38.7 secs total energy = -606.97743723 Ry Harris-Foulkes estimate = -608.27948651 Ry estimated scf accuracy < 3.11466088 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.9 total cpu time spent up to now is 44.6 secs total energy = -607.43739677 Ry Harris-Foulkes estimate = -607.44742164 Ry estimated scf accuracy < 0.02225315 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.32E-05, avg # of iterations = 15.6 total cpu time spent up to now is 57.2 secs total energy = -607.48933533 Ry Harris-Foulkes estimate = -607.50064612 Ry estimated scf accuracy < 0.04232310 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.32E-05, avg # of iterations = 5.9 total cpu time spent up to now is 62.9 secs total energy = -607.48891544 Ry Harris-Foulkes estimate = -607.49145052 Ry estimated scf accuracy < 0.01161041 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.21E-05, avg # of iterations = 10.7 total cpu time spent up to now is 70.8 secs total energy = -607.48956087 Ry Harris-Foulkes estimate = -607.49017089 Ry estimated scf accuracy < 0.00221276 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 8.5 total cpu time spent up to now is 82.1 secs total energy = -607.49049011 Ry Harris-Foulkes estimate = -607.49050191 Ry estimated scf accuracy < 0.00002688 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 4.0 total cpu time spent up to now is 89.2 secs total energy = -607.49050403 Ry Harris-Foulkes estimate = -607.49050827 Ry estimated scf accuracy < 0.00001298 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 94.1 secs total energy = -607.49050545 Ry Harris-Foulkes estimate = -607.49050574 Ry estimated scf accuracy < 0.00000138 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 100.6 secs total energy = -607.49050577 Ry Harris-Foulkes estimate = -607.49050580 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 4.1 total cpu time spent up to now is 108.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7921 PWs) bands (ev): -28.9040 -28.9040 -28.8909 -28.8909 -28.8810 -28.8810 -28.8691 -28.8691 -10.2859 -10.2859 -10.2731 -10.2731 -10.2321 -10.2321 -10.1767 -10.1767 -9.9412 -9.9412 -9.9386 -9.9386 -9.8859 -9.8859 -9.8778 -9.8778 -9.8204 -9.8204 -9.8041 -9.8041 -9.7728 -9.7728 -9.7719 -9.7719 1.1995 1.1995 2.6281 2.6281 2.9968 2.9968 3.3766 3.3766 5.9586 5.9586 6.0811 6.0811 6.2644 6.2644 6.2894 6.2894 6.6487 6.6487 6.6672 6.6672 6.7708 6.7708 6.9568 6.9568 7.2302 7.2302 7.2688 7.2688 7.3220 7.3220 7.3795 7.3795 7.5318 7.5318 7.8319 7.8319 7.9963 7.9963 8.1790 8.1790 8.2098 8.2098 8.2791 8.2791 8.4819 8.4819 8.6644 8.6644 8.9953 8.9953 9.0373 9.0373 9.1606 9.1606 10.2720 10.2720 10.6716 10.6716 10.7142 10.7142 11.0224 11.0224 11.7995 11.7995 12.5939 12.5939 13.1332 13.1332 13.4144 13.4144 13.6912 13.6912 13.7050 13.7050 14.1406 14.1406 14.5983 14.5983 14.6672 14.6672 14.6972 14.6972 14.8948 14.8949 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 k = 0.0000 0.0000 0.1999 ( 7922 PWs) bands (ev): -28.9016 -28.9016 -28.8956 -28.8956 -28.8766 -28.8766 -28.8712 -28.8712 -10.2815 -10.2815 -10.2750 -10.2750 -10.2184 -10.2184 -10.1905 -10.1905 -9.9355 -9.9355 -9.9346 -9.9346 -9.8873 -9.8873 -9.8814 -9.8814 -9.8210 -9.8210 -9.8117 -9.8117 -9.7728 -9.7728 -9.7722 -9.7722 1.4811 1.4811 2.1590 2.1590 3.1179 3.1179 3.3403 3.3403 6.1070 6.1070 6.1976 6.1976 6.2045 6.2045 6.3009 6.3009 6.5449 6.5449 6.6305 6.6305 6.7393 6.7393 6.8455 6.8455 7.1059 7.1059 7.2338 7.2338 7.3164 7.3164 7.4629 7.4629 7.5869 7.5869 7.7615 7.7615 7.9481 7.9481 8.0133 8.0133 8.1637 8.1637 8.2769 8.2769 8.6439 8.6439 8.6805 8.6805 8.7590 8.7590 9.4354 9.4354 9.8656 9.8656 10.3214 10.3214 10.8471 10.8471 11.2416 11.2416 11.5461 11.5461 11.6340 11.6340 11.9196 11.9196 12.3608 12.3608 12.8984 12.8984 13.0791 13.0791 13.5220 13.5220 13.5588 13.5588 14.3608 14.3608 14.3966 14.3966 14.4342 14.4342 14.6601 14.6601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2031-0.0000 ( 7915 PWs) bands (ev): -28.9007 -28.9007 -28.8942 -28.8942 -28.8780 -28.8780 -28.8721 -28.8721 -10.2813 -10.2813 -10.2757 -10.2757 -10.2145 -10.2145 -10.1877 -10.1877 -9.9383 -9.9383 -9.9351 -9.9351 -9.8630 -9.8630 -9.8616 -9.8616 -9.8170 -9.8170 -9.8154 -9.8154 -9.8000 -9.8000 -9.7933 -9.7933 1.4772 1.4772 2.1378 2.1378 3.2238 3.2238 3.3716 3.3716 5.8205 5.8205 6.0136 6.0136 6.2026 6.2026 6.2795 6.2795 6.4990 6.4990 6.5921 6.5921 6.8767 6.8767 6.8991 6.8991 6.9839 6.9839 7.1310 7.1310 7.3765 7.3765 7.4304 7.4304 7.6861 7.6861 7.8589 7.8589 8.1423 8.1423 8.1968 8.1968 8.2601 8.2601 8.3624 8.3624 8.5911 8.5911 8.7769 8.7769 8.7872 8.7872 8.8978 8.8978 9.7880 9.7880 10.3405 10.3405 10.6006 10.6006 10.9392 10.9392 11.6255 11.6255 12.4676 12.4676 12.6849 12.6849 13.0736 13.0736 13.1920 13.1920 13.3274 13.3274 13.4193 13.4193 13.6032 13.6032 13.8411 13.8411 14.2245 14.2245 14.4856 14.4856 14.6535 14.6536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2031 0.1999 ( 7935 PWs) bands (ev): -28.8992 -28.8992 -28.8960 -28.8960 -28.8764 -28.8764 -28.8735 -28.8735 -10.2766 -10.2766 -10.2732 -10.2732 -10.2103 -10.2103 -10.1964 -10.1964 -9.9332 -9.9332 -9.9317 -9.9317 -9.8651 -9.8651 -9.8633 -9.8633 -9.8228 -9.8228 -9.8204 -9.8204 -9.7971 -9.7971 -9.7945 -9.7945 1.7032 1.7032 2.0898 2.0898 3.0343 3.0343 3.2142 3.2142 5.9439 5.9439 6.0166 6.0166 6.1935 6.1935 6.2166 6.2166 6.5137 6.5137 6.6168 6.6168 6.7313 6.7313 6.7974 6.7974 7.0499 7.0499 7.1122 7.1122 7.3480 7.3480 7.3903 7.3903 7.7852 7.7852 7.8717 7.8717 8.0711 8.0711 8.1478 8.1478 8.2908 8.2908 8.3601 8.3601 8.6282 8.6282 8.7146 8.7146 9.1622 9.1622 9.6735 9.6735 9.7787 9.7787 10.3977 10.3977 10.8855 10.8855 11.0686 11.0686 11.3998 11.3998 11.5568 11.5568 12.2951 12.2951 12.5826 12.5826 12.8770 12.8770 13.1952 13.1952 13.2895 13.2895 13.7804 13.7804 13.8294 13.8294 14.3202 14.3202 14.3669 14.3669 14.4126 14.4126 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 0.2367 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7944 PWs) bands (ev): -28.9012 -28.9012 -28.8885 -28.8885 -28.8826 -28.8826 -28.8708 -28.8708 -10.2828 -10.2828 -10.2687 -10.2687 -10.2389 -10.2389 -10.1929 -10.1929 -9.9488 -9.9488 -9.9308 -9.9308 -9.8880 -9.8880 -9.8758 -9.8758 -9.8290 -9.8290 -9.8236 -9.8236 -9.7733 -9.7733 -9.7690 -9.7690 1.5091 1.5091 2.8093 2.8093 3.1065 3.1065 3.3747 3.3747 5.9897 5.9897 6.1034 6.1034 6.1844 6.1844 6.3287 6.3287 6.6128 6.6128 6.6894 6.6894 6.7789 6.7789 7.0317 7.0317 7.2385 7.2385 7.2991 7.2991 7.3482 7.3482 7.4609 7.4609 7.5758 7.5758 7.8905 7.8905 7.9522 7.9522 8.1615 8.1615 8.2363 8.2363 8.3635 8.3635 8.5595 8.5595 8.6517 8.6517 8.8549 8.8549 8.9940 8.9940 9.3695 9.3695 9.7868 9.7868 10.2487 10.2487 10.6093 10.6093 10.7851 10.7851 11.1810 11.1810 11.5692 11.5692 12.3190 12.3190 13.0126 13.0126 13.1127 13.1127 13.7408 13.7408 13.7764 13.7764 14.3517 14.3517 14.6476 14.6476 14.8585 14.8585 14.9754 14.9755 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 = 0.2000-0.0000 0.1999 ( 7930 PWs) bands (ev): -28.8990 -28.8990 -28.8935 -28.8935 -28.8778 -28.8778 -28.8727 -28.8727 -10.2793 -10.2793 -10.2725 -10.2725 -10.2276 -10.2276 -10.2047 -10.2047 -9.9412 -9.9412 -9.9319 -9.9319 -9.8870 -9.8870 -9.8819 -9.8819 -9.8293 -9.8293 -9.8251 -9.8251 -9.7720 -9.7720 -9.7699 -9.7699 1.7663 1.7663 2.3805 2.3805 3.2032 3.2032 3.3724 3.3724 6.0615 6.0615 6.1410 6.1410 6.2585 6.2585 6.3033 6.3033 6.6224 6.6224 6.6858 6.6858 6.7003 6.7003 6.9224 6.9224 7.1153 7.1153 7.2300 7.2300 7.3506 7.3506 7.4842 7.4842 7.5402 7.5402 7.8879 7.8879 7.9558 7.9558 8.0816 8.0816 8.1905 8.1905 8.3168 8.3168 8.4998 8.4998 8.6826 8.6826 9.0725 9.0725 9.4465 9.4465 9.6360 9.6360 9.9323 9.9323 10.2642 10.2642 10.4129 10.4129 11.0531 11.0531 11.3117 11.3117 11.4640 11.4640 11.9717 11.9717 12.6187 12.6187 12.7555 12.7555 13.7773 13.7773 13.9315 13.9315 14.0806 14.0806 14.3609 14.3609 14.7714 14.7715 14.8877 14.8879 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 0.9951 0.9951 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2031-0.0000 ( 7914 PWs) bands (ev): -28.8980 -28.8980 -28.8917 -28.8917 -28.8796 -28.8796 -28.8737 -28.8737 -10.2783 -10.2783 -10.2708 -10.2708 -10.2240 -10.2240 -10.2018 -10.2018 -9.9408 -9.9408 -9.9288 -9.9288 -9.8748 -9.8748 -9.8584 -9.8584 -9.8332 -9.8332 -9.8201 -9.8201 -9.8010 -9.8010 -9.7912 -9.7912 1.7604 1.7604 2.3550 2.3550 3.3162 3.3162 3.3996 3.3996 5.8738 5.8738 5.9083 5.9083 6.1625 6.1625 6.3534 6.3534 6.5572 6.5572 6.6614 6.6614 6.7516 6.7516 6.9491 6.9491 7.0807 7.0807 7.1884 7.1884 7.3839 7.3839 7.5260 7.5260 7.6557 7.6557 7.8852 7.8852 8.0242 8.0242 8.2436 8.2436 8.2861 8.2861 8.4518 8.4518 8.5259 8.5259 8.6114 8.6114 8.8328 8.8328 9.1569 9.1569 9.8040 9.8040 9.9479 9.9479 10.2433 10.2433 10.8958 10.8958 11.0388 11.0388 11.5446 11.5446 11.7561 11.7561 12.1003 12.1003 12.6662 12.6662 13.0901 13.0901 13.4313 13.4313 13.5292 13.5292 13.8141 13.8141 14.3542 14.3542 14.6276 14.6276 14.7713 14.7713 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 k = 0.2000 0.2031 0.1999 ( 7927 PWs) bands (ev): -28.8966 -28.8966 -28.8935 -28.8935 -28.8779 -28.8779 -28.8750 -28.8750 -10.2747 -10.2747 -10.2705 -10.2705 -10.2209 -10.2209 -10.2094 -10.2094 -9.9352 -9.9352 -9.9292 -9.9292 -9.8721 -9.8721 -9.8653 -9.8653 -9.8308 -9.8308 -9.8271 -9.8271 -9.7964 -9.7964 -9.7927 -9.7927 1.9630 1.9630 2.3073 2.3073 3.1492 3.1492 3.2902 3.2902 5.9099 5.9099 5.9360 5.9360 6.1648 6.1648 6.2711 6.2711 6.5888 6.5888 6.6391 6.6391 6.7686 6.7686 6.8696 6.8696 7.1170 7.1170 7.1772 7.1772 7.4180 7.4180 7.4722 7.4722 7.6528 7.6528 7.8794 7.8794 8.0439 8.0439 8.2350 8.2350 8.2820 8.2820 8.4484 8.4484 8.6045 8.6045 8.6970 8.6970 9.0742 9.0742 9.2809 9.2809 9.6615 9.6615 10.0700 10.0700 10.5589 10.5589 10.6800 10.6800 10.9335 10.9335 11.2862 11.2862 11.7162 11.7162 12.2017 12.2017 12.3758 12.3758 13.1805 13.1805 13.3512 13.3512 13.5876 13.5876 13.9524 13.9524 14.0664 14.0664 14.6164 14.6164 14.8730 14.8730 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7940 PWs) bands (ev): -28.8945 -28.8945 -28.8873 -28.8873 -28.8824 -28.8824 -28.8756 -28.8756 -10.2735 -10.2735 -10.2573 -10.2573 -10.2541 -10.2541 -10.2274 -10.2274 -9.9455 -9.9455 -9.9262 -9.9262 -9.8939 -9.8939 -9.8668 -9.8668 -9.8555 -9.8555 -9.8455 -9.8455 -9.7719 -9.7719 -9.7695 -9.7695 2.2950 2.2950 3.0830 3.0830 3.1804 3.1804 3.2899 3.2899 5.7013 5.7013 5.7862 5.7862 6.3400 6.3400 6.5403 6.5403 6.6690 6.6690 6.7254 6.7254 6.9828 6.9828 7.1609 7.1609 7.2514 7.2514 7.3431 7.3431 7.4354 7.4354 7.6208 7.6208 7.8114 7.8114 7.9508 7.9508 8.1074 8.1074 8.1571 8.1571 8.2552 8.2552 8.2969 8.2969 8.3707 8.3707 8.5478 8.5478 8.7028 8.7028 9.0674 9.0674 9.3312 9.3312 9.5046 9.5046 9.6972 9.6972 10.1195 10.1195 10.4520 10.4520 10.5823 10.5823 10.8027 10.8027 11.5034 11.5034 11.5874 11.5874 12.2373 12.2373 13.8101 13.8101 13.8655 13.8655 14.0497 14.0497 14.4247 14.4247 15.0768 15.0768 15.1145 15.1146 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1999 ( 7941 PWs) bands (ev): -28.8932 -28.8932 -28.8900 -28.8900 -28.8798 -28.8798 -28.8768 -28.8768 -10.2716 -10.2716 -10.2648 -10.2648 -10.2467 -10.2467 -10.2347 -10.2347 -9.9374 -9.9374 -9.9262 -9.9262 -9.8981 -9.8981 -9.8872 -9.8872 -9.8413 -9.8413 -9.8391 -9.8391 -9.7706 -9.7706 -9.7691 -9.7691 2.4668 2.4668 2.8377 2.8377 3.2579 3.2579 3.2872 3.2872 5.6803 5.6803 5.7325 5.7325 6.4445 6.4445 6.5226 6.5226 6.6202 6.6202 6.7529 6.7529 7.0453 7.0453 7.1316 7.1316 7.2049 7.2049 7.2887 7.2887 7.4393 7.4393 7.5698 7.5698 7.7288 7.7288 7.8374 7.8374 7.9427 7.9427 8.0830 8.0830 8.2856 8.2856 8.4392 8.4392 8.5124 8.5124 8.6109 8.6109 8.8013 8.8013 8.9929 8.9929 9.2294 9.2294 9.4592 9.4592 9.7672 9.7672 10.2605 10.2605 10.4944 10.4944 10.6538 10.6538 11.0936 11.0936 11.4824 11.4824 11.8349 11.8349 12.0355 12.0355 13.7078 13.7078 13.7283 13.7283 14.0541 14.0541 14.4014 14.4014 14.9958 14.9959 15.0932 15.0932 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 0.2031-0.0000 ( 7944 PWs) bands (ev): -28.8915 -28.8915 -28.8854 -28.8854 -28.8844 -28.8844 -28.8785 -28.8785 -10.2675 -10.2675 -10.2579 -10.2579 -10.2464 -10.2464 -10.2326 -10.2326 -9.9316 -9.9316 -9.9119 -9.9119 -9.9007 -9.9007 -9.8756 -9.8756 -9.8414 -9.8414 -9.8319 -9.8319 -9.7978 -9.7978 -9.7936 -9.7936 2.4749 2.4749 2.8833 2.8833 3.1779 3.1779 3.3194 3.3194 5.7644 5.7644 5.8861 5.8861 5.9901 5.9901 6.2704 6.2704 6.7964 6.7964 6.8646 6.8646 6.9334 6.9334 7.0402 7.0402 7.1749 7.1749 7.3646 7.3646 7.4796 7.4796 7.5666 7.5666 7.7420 7.7420 7.8695 7.8695 8.0665 8.0665 8.1984 8.1984 8.2850 8.2850 8.4128 8.4128 8.4583 8.4583 8.6917 8.6917 8.8039 8.8039 9.1725 9.1725 9.2607 9.2607 9.5187 9.5187 9.8437 9.8437 10.2124 10.2124 10.5639 10.5639 10.8065 10.8065 11.2798 11.2798 11.3882 11.3882 11.6111 11.6111 12.2254 12.2254 13.3824 13.3824 13.4444 13.4444 13.7945 13.7945 13.8056 13.8056 15.2853 15.2853 15.4858 15.4860 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 0.9995 0.9995 0.4211 0.4211 0.0000 0.0000 0.0000 0.0000 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 0.2031 0.1999 ( 7941 PWs) bands (ev): -28.8905 -28.8905 -28.8881 -28.8881 -28.8817 -28.8817 -28.8794 -28.8794 -10.2664 -10.2664 -10.2618 -10.2618 -10.2440 -10.2440 -10.2373 -10.2373 -9.9279 -9.9279 -9.9201 -9.9201 -9.8920 -9.8920 -9.8828 -9.8828 -9.8357 -9.8357 -9.8326 -9.8326 -9.7947 -9.7947 -9.7930 -9.7930 2.6002 2.6002 2.8203 2.8203 3.1801 3.1801 3.2606 3.2606 5.7586 5.7586 5.8257 5.8257 6.0997 6.0997 6.2672 6.2672 6.7260 6.7260 6.7928 6.7928 7.0001 7.0001 7.0570 7.0570 7.2728 7.2728 7.3178 7.3178 7.4026 7.4026 7.5029 7.5029 7.6751 7.6751 7.8623 7.8623 8.0461 8.0461 8.2147 8.2147 8.3779 8.3779 8.4108 8.4108 8.5171 8.5171 8.6465 8.6465 8.7391 8.7391 8.9057 8.9057 9.0634 9.0634 9.3013 9.3013 10.1866 10.1866 10.5696 10.5696 10.8114 10.8114 11.0124 11.0124 11.1242 11.1242 11.4246 11.4246 11.9219 11.9219 12.2901 12.2901 13.4227 13.4227 13.5963 13.5963 13.7528 13.7528 13.8124 13.8124 15.0854 15.0854 15.2954 15.2956 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 0.0478 0.0478 0.0000 0.0000 0.0000 0.0000 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 11.3839 ev ! total energy = -607.49050581 Ry Harris-Foulkes estimate = -607.49050582 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.62782218 Ry hartree contribution = 92.69071864 Ry xc contribution = -168.53502551 Ry ewald contribution = -472.01807711 Ry smearing contrib. (-TS) = -0.00029965 Ry convergence has been achieved in 11 iterations Writing output data file CaSiPt.save init_run : 2.57s CPU 2.69s WALL ( 1 calls) electrons : 92.06s CPU 93.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.06s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 79.48s CPU 80.40s WALL ( 12 calls) sum_band : 9.94s CPU 10.04s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 2.50s CPU 2.53s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 300 calls) cegterg : 77.56s CPU 78.36s WALL ( 145 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.07s WALL ( 144 calls) addusdens : 1.62s CPU 1.63s WALL ( 12 calls) Called by *egterg: h_psi : 37.71s CPU 38.50s WALL ( 1057 calls) s_psi : 5.67s CPU 5.64s WALL ( 1057 calls) g_psi : 0.04s CPU 0.05s WALL ( 900 calls) cdiaghg : 28.73s CPU 28.76s WALL ( 1033 calls) cegterg:over : 3.10s CPU 3.14s WALL ( 900 calls) cegterg:upda : 2.03s CPU 2.06s WALL ( 900 calls) cegterg:last : 0.68s CPU 0.71s WALL ( 157 calls) cdiaghg:chol : 1.35s CPU 1.34s WALL ( 1033 calls) cdiaghg:inve : 0.97s CPU 1.01s WALL ( 1033 calls) cdiaghg:para : 2.05s CPU 2.05s WALL ( 2066 calls) Called by h_psi: h_psi:vloc : 28.10s CPU 28.92s WALL ( 1057 calls) h_psi:vnl : 9.50s CPU 9.51s WALL ( 1057 calls) add_vuspsi : 5.06s CPU 5.14s WALL ( 1057 calls) General routines calbec : 5.74s CPU 5.69s WALL ( 1201 calls) fft : 0.29s CPU 0.28s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 30.53s CPU 31.44s WALL ( 248572 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 22.09s CPU 22.59s WALL ( 249034 calls) PWSCF : 1m39.66s CPU 1m52.99s WALL This run was terminated on: 5:50:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=