Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:22: 7 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 61 27 7 4099 1197 173 Max 62 28 8 4104 1223 180 Sum 4429 1961 545 295317 87267 12635 bravais-lattice index = 14 lattice parameter (alat) = 8.8957 a.u. unit-cell volume = 1941.1380 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 48.0000 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)= 8.895696 celldm(2)= 1.623316 celldm(3)= 1.698687 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 1.623316 0.000000 ) a(3) = ( 0.000000 0.000000 1.698687 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.616023 -0.000000 ) b(3) = ( 0.000000 0.000000 0.588690 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Sn 14.00 118.71000 Sn( 1.00) Pt 10.00 195.08400 Pt( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.8116582 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8493436 ) 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 ) ( -0.8116582 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8493436 ) 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 ) ( -0.8116582 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8493436 ) 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 ) ( -0.8116582 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8493436 ) 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 0.1962300), wk = 0.0444444 k( 3) = ( 0.0000000 0.2053409 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2053409 0.1962300), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1962300), wk = 0.0888889 k( 7) = ( 0.2000000 0.2053409 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2053409 0.1962300), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1962300), wk = 0.0888889 k( 11) = ( 0.4000000 0.2053409 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2053409 0.1962300), 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: 295317 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 87267 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 310, 164) NL pseudopotentials 0.96 Mb ( 155, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4101) G-vector shells 0.02 Mb ( 2011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 310, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 135.96453, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 4.8 total cpu time spent up to now is 37.4 secs total energy = -1193.68954974 Ry Harris-Foulkes estimate = -1194.03326585 Ry estimated scf accuracy < 0.51979100 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.7 total cpu time spent up to now is 50.2 secs total energy = -1193.66134355 Ry Harris-Foulkes estimate = -1194.22355882 Ry estimated scf accuracy < 1.35115556 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.5 total cpu time spent up to now is 60.9 secs total energy = -1193.90781313 Ry Harris-Foulkes estimate = -1193.91361630 Ry estimated scf accuracy < 0.01659222 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 6.8 total cpu time spent up to now is 81.2 secs total energy = -1193.91798011 Ry Harris-Foulkes estimate = -1193.91914301 Ry estimated scf accuracy < 0.00240587 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 3.1 total cpu time spent up to now is 91.8 secs total energy = -1193.91833189 Ry Harris-Foulkes estimate = -1193.91851532 Ry estimated scf accuracy < 0.00040355 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 2.6 total cpu time spent up to now is 101.6 secs total energy = -1193.91842560 Ry Harris-Foulkes estimate = -1193.91843913 Ry estimated scf accuracy < 0.00003544 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 4.0 total cpu time spent up to now is 114.2 secs total energy = -1193.91843886 Ry Harris-Foulkes estimate = -1193.91844114 Ry estimated scf accuracy < 0.00000655 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 123.7 secs total energy = -1193.91843982 Ry Harris-Foulkes estimate = -1193.91843988 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 4.0 total cpu time spent up to now is 137.9 secs total energy = -1193.91843993 Ry Harris-Foulkes estimate = -1193.91843994 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 2.0 total cpu time spent up to now is 148.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10925 PWs) bands (ev): -23.1168 -23.1168 -23.1021 -23.1021 -23.0892 -23.0892 -23.0757 -23.0757 -9.8486 -9.8486 -9.8460 -9.8460 -9.8394 -9.8394 -9.8365 -9.8365 -9.8199 -9.8199 -9.8159 -9.8159 -9.8150 -9.8150 -9.8125 -9.8125 -8.8263 -8.8263 -8.8234 -8.8234 -8.8224 -8.8224 -8.8203 -8.8203 -8.8049 -8.8049 -8.8030 -8.8030 -8.7858 -8.7858 -8.7833 -8.7833 -8.7826 -8.7826 -8.7780 -8.7780 -8.7751 -8.7751 -8.7722 -8.7722 -6.0545 -6.0545 -6.0295 -6.0295 -5.9849 -5.9849 -5.9071 -5.9071 -5.0028 -5.0028 -4.9904 -4.9904 -4.9314 -4.9314 -4.8908 -4.8908 -4.7923 -4.7923 -4.7689 -4.7689 -4.7609 -4.7609 -4.7424 -4.7424 2.4588 2.4588 3.6682 3.6682 4.4161 4.4161 4.5713 4.5713 7.0222 7.0222 7.4179 7.4179 7.5723 7.5723 7.6166 7.6166 7.9198 7.9198 7.9521 7.9521 7.9729 7.9729 8.1634 8.1634 8.3163 8.3163 8.3455 8.3455 8.4962 8.4962 8.5642 8.5642 8.5983 8.5983 8.9493 8.9493 8.9757 8.9757 9.2476 9.2476 9.2790 9.2790 9.3222 9.3222 9.3996 9.3996 9.5321 9.5321 9.7779 9.7779 9.8023 9.8023 9.9607 9.9607 11.0167 11.0167 11.0180 11.0180 11.3019 11.3019 11.5698 11.5698 12.1182 12.1182 13.0685 13.0685 13.3041 13.3041 13.5264 13.5264 13.8820 13.8820 14.0349 14.0349 14.4334 14.4334 14.6638 14.6638 14.6679 14.6679 14.8561 14.8561 15.0810 15.0810 15.1998 15.1998 15.4214 15.4214 15.6042 15.6042 15.6793 15.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1962 ( 10891 PWs) bands (ev): -23.1140 -23.1140 -23.1073 -23.1073 -23.0842 -23.0842 -23.0781 -23.0781 -9.8480 -9.8480 -9.8467 -9.8467 -9.8387 -9.8387 -9.8373 -9.8373 -9.8186 -9.8186 -9.8162 -9.8162 -9.8150 -9.8150 -9.8134 -9.8134 -8.8261 -8.8261 -8.8249 -8.8249 -8.8213 -8.8213 -8.8204 -8.8204 -8.8044 -8.8044 -8.8034 -8.8034 -8.7852 -8.7852 -8.7838 -8.7838 -8.7817 -8.7817 -8.7793 -8.7793 -8.7744 -8.7744 -8.7729 -8.7729 -6.0463 -6.0463 -6.0327 -6.0327 -5.9672 -5.9672 -5.9273 -5.9273 -4.9875 -4.9875 -4.9829 -4.9829 -4.9281 -4.9281 -4.9013 -4.9013 -4.7988 -4.7988 -4.7844 -4.7844 -4.7556 -4.7556 -4.7479 -4.7479 2.7118 2.7118 3.2959 3.2959 4.4766 4.4766 4.5760 4.5760 7.1985 7.1985 7.4988 7.4988 7.5342 7.5342 7.6180 7.6180 7.7889 7.7889 7.8523 7.8523 7.9731 7.9731 8.0090 8.0090 8.2488 8.2488 8.3474 8.3474 8.5224 8.5224 8.6001 8.6001 8.6767 8.6767 8.7698 8.7698 9.0501 9.0501 9.1223 9.1223 9.2086 9.2086 9.2899 9.2899 9.5314 9.5314 9.5618 9.5618 9.6572 9.6572 10.1445 10.1445 10.5199 10.5199 10.7790 10.7790 11.4928 11.4928 11.6651 11.6651 11.9860 11.9860 12.0743 12.0743 12.2883 12.2883 12.4832 12.4832 13.1265 13.1265 13.4569 13.4569 13.7586 13.7586 13.9613 13.9613 14.4990 14.4990 14.6472 14.6472 14.9340 14.9340 14.9560 14.9560 15.0665 15.0665 15.3241 15.3241 15.8173 15.8173 15.8657 15.8657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053-0.0000 ( 10922 PWs) bands (ev): -23.1131 -23.1131 -23.1057 -23.1057 -23.0858 -23.0858 -23.0791 -23.0791 -9.8477 -9.8477 -9.8463 -9.8463 -9.8390 -9.8390 -9.8376 -9.8376 -9.8189 -9.8189 -9.8170 -9.8170 -9.8141 -9.8141 -9.8130 -9.8130 -8.8260 -8.8260 -8.8249 -8.8249 -8.8211 -8.8211 -8.8198 -8.8198 -8.8037 -8.8037 -8.8028 -8.8028 -8.7864 -8.7864 -8.7848 -8.7848 -8.7815 -8.7815 -8.7792 -8.7792 -8.7741 -8.7741 -8.7729 -8.7729 -6.0473 -6.0473 -6.0352 -6.0352 -5.9635 -5.9635 -5.9251 -5.9251 -4.9977 -4.9977 -4.9876 -4.9876 -4.8894 -4.8894 -4.8756 -4.8756 -4.8118 -4.8118 -4.8004 -4.8004 -4.7714 -4.7714 -4.7584 -4.7584 2.7280 2.7280 3.3268 3.3268 4.4759 4.4759 4.5608 4.5608 6.9756 6.9756 7.2888 7.2888 7.5183 7.5183 7.6342 7.6342 7.7451 7.7451 7.8322 7.8322 8.0762 8.0762 8.1287 8.1287 8.2159 8.2159 8.2885 8.2885 8.4351 8.4351 8.4721 8.4721 8.8116 8.8116 8.9824 8.9824 9.1131 9.1131 9.1602 9.1602 9.2353 9.2353 9.3232 9.3232 9.5297 9.5297 9.6346 9.6346 9.6565 9.6565 9.7345 9.7345 10.6645 10.6645 11.0973 11.0973 11.1646 11.1646 11.6145 11.6145 11.9362 11.9362 12.7981 12.7981 12.9906 12.9906 13.1883 13.1883 13.3798 13.3798 13.5915 13.5915 13.6831 13.6831 14.0114 14.0114 14.0434 14.0434 14.3734 14.3734 14.5028 14.5028 14.7879 14.7879 15.2174 15.2174 15.3211 15.3211 15.7931 15.7931 15.9091 15.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 0.1962 ( 10885 PWs) bands (ev): -23.1114 -23.1114 -23.1078 -23.1078 -23.0839 -23.0839 -23.0806 -23.0806 -9.8473 -9.8473 -9.8466 -9.8466 -9.8387 -9.8387 -9.8380 -9.8380 -9.8179 -9.8179 -9.8168 -9.8168 -9.8146 -9.8146 -9.8138 -9.8138 -8.8258 -8.8258 -8.8252 -8.8252 -8.8207 -8.8207 -8.8201 -8.8201 -8.8034 -8.8034 -8.8030 -8.8030 -8.7860 -8.7860 -8.7851 -8.7851 -8.7809 -8.7809 -8.7796 -8.7796 -8.7741 -8.7741 -8.7734 -8.7734 -6.0383 -6.0383 -6.0304 -6.0304 -5.9605 -5.9605 -5.9394 -5.9394 -4.9823 -4.9823 -4.9773 -4.9773 -4.8928 -4.8928 -4.8824 -4.8824 -4.8173 -4.8173 -4.8135 -4.8135 -4.7687 -4.7687 -4.7638 -4.7638 2.9231 2.9231 3.2546 3.2546 4.3351 4.3351 4.4528 4.4528 7.1274 7.1274 7.2822 7.2822 7.5007 7.5007 7.5553 7.5553 7.7604 7.7604 7.8688 7.8688 8.0047 8.0047 8.0543 8.0543 8.1893 8.1893 8.2476 8.2476 8.5354 8.5354 8.5756 8.5756 8.8338 8.8338 8.9480 8.9480 9.0800 9.0800 9.1325 9.1325 9.2633 9.2633 9.3438 9.3438 9.5138 9.5138 9.5836 9.5836 9.9110 9.9110 10.2068 10.2068 10.5097 10.5097 11.1130 11.1130 11.4520 11.4520 11.5629 11.5629 11.7196 11.7196 11.9448 11.9448 12.7013 12.7013 13.0357 13.0357 13.2611 13.2611 13.4948 13.4948 13.5858 13.5858 13.9230 13.9230 14.1840 14.1840 14.5648 14.5648 14.8216 14.8216 14.8497 14.8497 15.2349 15.2349 15.3741 15.3741 15.6957 15.6957 15.8169 15.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10872 PWs) bands (ev): -23.1135 -23.1135 -23.0991 -23.0991 -23.0912 -23.0912 -23.0778 -23.0778 -9.8474 -9.8474 -9.8451 -9.8451 -9.8399 -9.8399 -9.8378 -9.8378 -9.8195 -9.8195 -9.8163 -9.8163 -9.8154 -9.8154 -9.8132 -9.8132 -8.8251 -8.8251 -8.8234 -8.8234 -8.8204 -8.8204 -8.8193 -8.8193 -8.8047 -8.8047 -8.8031 -8.8031 -8.7879 -8.7879 -8.7867 -8.7867 -8.7808 -8.7808 -8.7781 -8.7781 -8.7762 -8.7762 -8.7730 -8.7730 -6.0490 -6.0490 -6.0248 -6.0248 -5.9924 -5.9924 -5.9263 -5.9263 -5.0128 -5.0128 -4.9796 -4.9796 -4.9165 -4.9165 -4.9030 -4.9030 -4.8134 -4.8134 -4.8065 -4.8065 -4.7511 -4.7511 -4.7411 -4.7411 2.7480 2.7480 3.8236 3.8236 4.4314 4.4314 4.5568 4.5568 7.2643 7.2643 7.3267 7.3267 7.4086 7.4086 7.6669 7.6669 7.8154 7.8154 7.9548 7.9548 7.9984 7.9984 8.2207 8.2207 8.3201 8.3201 8.3890 8.3890 8.5147 8.5147 8.5697 8.5697 8.6518 8.6518 8.9646 8.9646 9.0418 9.0418 9.1265 9.1265 9.2956 9.2956 9.4078 9.4078 9.4587 9.4587 9.5456 9.5456 9.6340 9.6340 9.7760 9.7760 10.2217 10.2217 10.4725 10.4725 10.6592 10.6592 11.1620 11.1620 11.4131 11.4131 11.7705 11.7705 12.0020 12.0020 12.6031 12.6031 13.2860 13.2860 13.5467 13.5467 14.1256 14.1256 14.2823 14.2823 14.6835 14.6835 14.9202 14.9202 14.9936 14.9936 15.0403 15.0403 15.1491 15.1491 15.5756 15.5756 15.7747 15.7747 16.1241 16.1241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1962 ( 10892 PWs) bands (ev): -23.1110 -23.1110 -23.1047 -23.1047 -23.0858 -23.0858 -23.0800 -23.0800 -9.8470 -9.8470 -9.8455 -9.8455 -9.8394 -9.8394 -9.8383 -9.8383 -9.8185 -9.8185 -9.8166 -9.8166 -9.8154 -9.8154 -9.8140 -9.8140 -8.8253 -8.8253 -8.8236 -8.8236 -8.8207 -8.8207 -8.8185 -8.8185 -8.8045 -8.8045 -8.8034 -8.8034 -8.7876 -8.7876 -8.7866 -8.7866 -8.7807 -8.7807 -8.7785 -8.7785 -8.7758 -8.7758 -8.7737 -8.7737 -6.0423 -6.0423 -6.0298 -6.0298 -5.9770 -5.9770 -5.9434 -5.9434 -4.9974 -4.9974 -4.9784 -4.9784 -4.9211 -4.9211 -4.9103 -4.9103 -4.8169 -4.8169 -4.8089 -4.8089 -4.7488 -4.7488 -4.7439 -4.7439 2.9739 2.9739 3.4937 3.4937 4.4783 4.4783 4.5591 4.5591 7.3327 7.3327 7.4268 7.4268 7.5089 7.5089 7.6285 7.6285 7.8048 7.8048 7.8984 7.8984 7.9252 7.9252 8.0555 8.0555 8.2449 8.2449 8.3607 8.3607 8.4932 8.4932 8.6069 8.6069 8.6746 8.6746 8.9169 8.9169 9.0453 9.0453 9.1128 9.1128 9.1851 9.1851 9.3246 9.3246 9.4536 9.4536 9.5692 9.5692 9.8638 9.8638 10.1853 10.1853 10.3118 10.3118 10.4746 10.4746 10.8983 10.8983 11.0264 11.0264 11.4241 11.4241 11.6432 11.6432 12.0044 12.0044 12.5918 12.5918 12.9665 12.9665 13.2353 13.2353 14.1267 14.1267 14.2777 14.2777 14.3703 14.3703 14.7550 14.7550 14.9758 14.9758 15.1042 15.1042 15.2659 15.2659 15.8045 15.8045 15.9708 15.9708 16.2016 16.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2053-0.0000 ( 10906 PWs) bands (ev): -23.1099 -23.1099 -23.1027 -23.1027 -23.0878 -23.0878 -23.0811 -23.0811 -9.8467 -9.8467 -9.8454 -9.8454 -9.8396 -9.8396 -9.8386 -9.8386 -9.8187 -9.8187 -9.8171 -9.8171 -9.8147 -9.8147 -9.8136 -9.8136 -8.8253 -8.8253 -8.8242 -8.8242 -8.8197 -8.8197 -8.8189 -8.8189 -8.8039 -8.8039 -8.8030 -8.8030 -8.7888 -8.7888 -8.7871 -8.7871 -8.7797 -8.7797 -8.7783 -8.7783 -8.7764 -8.7764 -8.7731 -8.7731 -6.0427 -6.0427 -6.0294 -6.0294 -5.9740 -5.9740 -5.9414 -5.9414 -5.0002 -5.0002 -4.9784 -4.9784 -4.8992 -4.8992 -4.8790 -4.8790 -4.8340 -4.8340 -4.7987 -4.7987 -4.7848 -4.7848 -4.7615 -4.7615 2.9836 2.9836 3.5079 3.5079 4.5081 4.5081 4.5618 4.5618 7.0855 7.0855 7.1921 7.1921 7.4744 7.4744 7.6455 7.6455 7.8065 7.8065 7.8859 7.8859 7.9808 7.9808 8.1013 8.1013 8.2159 8.2159 8.3594 8.3594 8.4299 8.4299 8.6327 8.6327 8.7830 8.7830 9.0109 9.0109 9.0596 9.0596 9.1447 9.1447 9.3633 9.3633 9.4378 9.4378 9.4829 9.4829 9.5292 9.5292 9.6375 9.6375 9.8822 9.8822 10.5003 10.5003 10.7041 10.7041 10.9588 10.9588 11.3214 11.3214 11.5354 11.5354 11.8867 11.8867 12.2477 12.2477 12.5018 12.5018 12.9893 12.9893 13.5063 13.5063 13.8197 13.8197 14.0234 14.0234 14.2936 14.2936 14.3906 14.3906 14.7877 14.7877 14.9591 14.9591 15.6162 15.6162 15.7622 15.7622 15.9226 15.9226 15.9625 15.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1105 0.1105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 0.1962 ( 10885 PWs) bands (ev): -23.1084 -23.1084 -23.1049 -23.1049 -23.0858 -23.0858 -23.0826 -23.0826 -9.8464 -9.8464 -9.8456 -9.8456 -9.8394 -9.8394 -9.8389 -9.8389 -9.8180 -9.8180 -9.8170 -9.8170 -9.8150 -9.8150 -9.8142 -9.8142 -8.8252 -8.8252 -8.8244 -8.8244 -8.8197 -8.8197 -8.8187 -8.8187 -8.8038 -8.8038 -8.8032 -8.8032 -8.7883 -8.7883 -8.7874 -8.7874 -8.7797 -8.7797 -8.7785 -8.7785 -8.7758 -8.7758 -8.7740 -8.7740 -6.0353 -6.0353 -6.0271 -6.0271 -5.9715 -5.9715 -5.9536 -5.9536 -4.9880 -4.9880 -4.9760 -4.9760 -4.8981 -4.8981 -4.8892 -4.8892 -4.8298 -4.8298 -4.8193 -4.8193 -4.7717 -4.7717 -4.7649 -4.7649 3.1525 3.1525 3.4391 3.4391 4.3972 4.3972 4.4838 4.4838 7.1354 7.1354 7.1878 7.1878 7.4981 7.4981 7.5878 7.5878 7.8325 7.8325 7.8975 7.8975 7.9834 7.9834 8.0712 8.0712 8.2262 8.2262 8.3394 8.3394 8.5387 8.5387 8.6244 8.6244 8.7507 8.7507 8.9556 8.9556 9.1044 9.1044 9.1644 9.1644 9.3034 9.3034 9.3976 9.3976 9.5141 9.5141 9.5985 9.5985 9.8419 9.8419 9.9494 9.9494 10.2592 10.2592 10.6432 10.6432 11.2232 11.2232 11.3022 11.3022 11.3853 11.3853 11.8325 11.8325 12.1154 12.1154 12.6499 12.6499 12.8041 12.8041 13.5404 13.5404 13.8202 13.8202 13.9836 13.9836 14.2927 14.2927 14.3875 14.3875 14.8566 14.8566 15.1303 15.1303 15.4954 15.4954 15.9263 15.9263 16.0089 16.0089 16.0787 16.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8701 0.8701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10908 PWs) bands (ev): -23.1056 -23.1056 -23.0971 -23.0971 -23.0918 -23.0918 -23.0837 -23.0837 -9.8447 -9.8447 -9.8428 -9.8428 -9.8416 -9.8416 -9.8403 -9.8403 -9.8182 -9.8182 -9.8166 -9.8166 -9.8165 -9.8165 -9.8152 -9.8152 -8.8224 -8.8224 -8.8217 -8.8217 -8.8199 -8.8199 -8.8180 -8.8180 -8.8014 -8.8014 -8.8007 -8.8007 -8.7945 -8.7945 -8.7932 -8.7932 -8.7810 -8.7810 -8.7789 -8.7789 -8.7755 -8.7755 -8.7737 -8.7737 -6.0340 -6.0340 -6.0127 -6.0127 -6.0059 -6.0059 -5.9693 -5.9693 -5.0068 -5.0068 -4.9755 -4.9755 -4.9226 -4.9226 -4.8850 -4.8850 -4.8655 -4.8655 -4.8440 -4.8440 -4.7478 -4.7478 -4.7437 -4.7437 3.4834 3.4834 4.1723 4.1723 4.2484 4.2484 4.4069 4.4069 6.9779 6.9779 7.0780 7.0780 7.6569 7.6569 7.7095 7.7095 7.8778 7.8778 7.9232 7.9232 8.1716 8.1716 8.2690 8.2690 8.3547 8.3547 8.4254 8.4254 8.5699 8.5699 8.7374 8.7374 8.8407 8.8407 8.9323 8.9323 8.9795 8.9795 9.2146 9.2146 9.2608 9.2608 9.3265 9.3265 9.4254 9.4254 9.5536 9.5536 9.6124 9.6124 9.8629 9.8629 10.1054 10.1054 10.2175 10.2175 10.2341 10.2341 10.8344 10.8344 10.9534 10.9534 11.3324 11.3324 11.5206 11.5206 12.0552 12.0552 12.1670 12.1670 12.6988 12.6988 14.0520 14.0520 14.2449 14.2449 14.5057 14.5057 15.0368 15.0368 15.3726 15.3726 15.5970 15.5970 15.6892 15.6892 15.7667 15.7667 15.9773 15.9773 16.2637 16.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1962 ( 10898 PWs) bands (ev): -23.1042 -23.1042 -23.1004 -23.1004 -23.0886 -23.0886 -23.0850 -23.0850 -9.8443 -9.8443 -9.8432 -9.8432 -9.8413 -9.8413 -9.8406 -9.8406 -9.8179 -9.8179 -9.8169 -9.8169 -9.8164 -9.8164 -9.8154 -9.8154 -8.8225 -8.8225 -8.8216 -8.8216 -8.8195 -8.8195 -8.8182 -8.8182 -8.8016 -8.8016 -8.8007 -8.8007 -8.7944 -8.7944 -8.7933 -8.7933 -8.7807 -8.7807 -8.7785 -8.7785 -8.7758 -8.7758 -8.7741 -8.7741 -6.0309 -6.0309 -6.0217 -6.0217 -5.9952 -5.9952 -5.9782 -5.9782 -4.9933 -4.9933 -4.9734 -4.9734 -4.9397 -4.9397 -4.9243 -4.9243 -4.8386 -4.8386 -4.8281 -4.8281 -4.7456 -4.7456 -4.7415 -4.7415 3.6325 3.6325 3.9561 3.9561 4.3270 4.3270 4.3842 4.3842 6.8932 6.8932 6.9542 6.9542 7.7153 7.7153 7.8328 7.8328 7.8570 7.8570 7.9920 7.9920 8.1596 8.1596 8.2352 8.2352 8.3363 8.3363 8.4000 8.4000 8.5725 8.5725 8.6826 8.6826 8.7535 8.7535 8.9182 8.9182 9.0141 9.0141 9.0679 9.0679 9.3432 9.3432 9.4469 9.4469 9.5316 9.5316 9.5601 9.5601 9.6717 9.6717 9.8652 9.8652 9.9596 9.9596 10.1340 10.1340 10.3712 10.3712 10.9328 10.9328 11.0133 11.0133 11.2208 11.2208 11.8106 11.8106 12.1466 12.1466 12.3595 12.3595 12.5277 12.5277 13.9567 13.9567 13.9933 13.9933 14.5267 14.5267 14.8081 14.8081 15.2332 15.2332 15.6372 15.6372 15.7139 15.7139 15.7753 15.7753 16.0835 16.0835 16.2383 16.2383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053-0.0000 ( 10917 PWs) bands (ev): -23.1022 -23.1022 -23.0953 -23.0953 -23.0937 -23.0937 -23.0870 -23.0870 -9.8443 -9.8443 -9.8432 -9.8432 -9.8415 -9.8415 -9.8408 -9.8408 -9.8176 -9.8176 -9.8170 -9.8170 -9.8160 -9.8160 -9.8154 -9.8154 -8.8232 -8.8232 -8.8215 -8.8215 -8.8201 -8.8201 -8.8186 -8.8186 -8.8009 -8.8009 -8.8006 -8.8006 -8.7945 -8.7945 -8.7933 -8.7933 -8.7793 -8.7793 -8.7777 -8.7777 -8.7762 -8.7762 -8.7744 -8.7744 -6.0266 -6.0266 -6.0119 -6.0119 -5.9995 -5.9995 -5.9785 -5.9785 -4.9869 -4.9869 -4.9565 -4.9565 -4.9378 -4.9378 -4.9010 -4.9010 -4.8439 -4.8439 -4.8233 -4.8233 -4.7808 -4.7808 -4.7716 -4.7716 3.6317 3.6317 3.9607 3.9607 4.3034 4.3034 4.3960 4.3960 7.0681 7.0681 7.2135 7.2135 7.2742 7.2742 7.5987 7.5987 7.9857 7.9857 8.0040 8.0040 8.0999 8.0999 8.1273 8.1273 8.3231 8.3231 8.4261 8.4261 8.5551 8.5551 8.6612 8.6612 8.7875 8.7875 8.9717 8.9717 9.1326 9.1326 9.2171 9.2171 9.3254 9.3254 9.3953 9.3953 9.5163 9.5163 9.6016 9.6016 9.6309 9.6309 9.9909 9.9909 10.0276 10.0276 10.2032 10.2032 10.3586 10.3586 10.8996 10.8996 11.0092 11.0092 11.3506 11.3506 11.7713 11.7713 12.1162 12.1162 12.2137 12.2137 12.6607 12.6607 13.8151 13.8151 14.0535 14.0535 14.0738 14.0738 14.3892 14.3892 15.4535 15.4535 15.8141 15.8141 16.1460 16.1460 16.2522 16.2522 16.2974 16.2974 16.4154 16.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 0.1962 ( 10912 PWs) bands (ev): -23.1011 -23.1011 -23.0983 -23.0983 -23.0907 -23.0907 -23.0880 -23.0880 -9.8440 -9.8440 -9.8434 -9.8434 -9.8413 -9.8413 -9.8409 -9.8409 -9.8176 -9.8176 -9.8171 -9.8171 -9.8160 -9.8160 -9.8155 -9.8155 -8.8228 -8.8228 -8.8219 -8.8219 -8.8196 -8.8196 -8.8188 -8.8188 -8.8012 -8.8012 -8.8006 -8.8006 -8.7943 -8.7943 -8.7935 -8.7935 -8.7790 -8.7790 -8.7774 -8.7774 -8.7764 -8.7764 -8.7748 -8.7748 -6.0236 -6.0236 -6.0161 -6.0161 -5.9957 -5.9957 -5.9850 -5.9850 -4.9829 -4.9829 -4.9710 -4.9710 -4.9270 -4.9270 -4.9149 -4.9149 -4.8331 -4.8331 -4.8257 -4.8257 -4.7720 -4.7720 -4.7687 -4.7687 3.7317 3.7317 3.9038 3.9038 4.3077 4.3077 4.3533 4.3533 7.0052 7.0052 7.0569 7.0569 7.4103 7.4103 7.5706 7.5706 7.9584 7.9584 8.0190 8.0190 8.1507 8.1507 8.1869 8.1869 8.3483 8.3483 8.3860 8.3860 8.4872 8.4872 8.5622 8.5622 8.8122 8.8122 8.9971 8.9971 9.0844 9.0844 9.2009 9.2009 9.3604 9.3604 9.4484 9.4484 9.5426 9.5426 9.5798 9.5798 9.6576 9.6576 9.7822 9.7822 9.8783 9.8783 10.0031 10.0031 10.7232 10.7232 11.0820 11.0820 11.2871 11.2871 11.4351 11.4351 11.8137 11.8137 12.1339 12.1339 12.4742 12.4742 12.7430 12.7430 13.8827 13.8827 14.0086 14.0086 14.1039 14.1039 14.2585 14.2585 15.3383 15.3383 15.4652 15.4652 15.8086 15.8086 15.9637 15.9637 16.0509 16.0509 16.1789 16.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9637 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8583 ev ! total energy = -1193.91843993 Ry Harris-Foulkes estimate = -1193.91843993 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -248.59222039 Ry hartree contribution = 225.55863844 Ry xc contribution = -361.34051612 Ry ewald contribution = -809.54405625 Ry smearing contrib. (-TS) = -0.00028562 Ry convergence has been achieved in 10 iterations Writing output data file SrSnPt.save init_run : 4.00s CPU 4.31s WALL ( 1 calls) electrons : 134.55s CPU 138.00s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.49s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 117.94s CPU 119.02s WALL ( 11 calls) sum_band : 14.14s CPU 15.30s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.13s WALL ( 11 calls) newd : 2.34s CPU 3.58s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 276 calls) cegterg : 114.70s CPU 115.71s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.98s WALL ( 132 calls) addusdens : 1.33s CPU 2.35s WALL ( 11 calls) Called by *egterg: h_psi : 57.08s CPU 58.00s WALL ( 649 calls) s_psi : 8.54s CPU 8.51s WALL ( 649 calls) g_psi : 0.09s CPU 0.08s WALL ( 505 calls) cdiaghg : 40.32s CPU 40.46s WALL ( 625 calls) cegterg:over : 5.17s CPU 5.18s WALL ( 505 calls) cegterg:upda : 3.02s CPU 3.04s WALL ( 505 calls) cegterg:last : 1.17s CPU 1.17s WALL ( 132 calls) cdiaghg:chol : 1.64s CPU 1.65s WALL ( 625 calls) cdiaghg:inve : 1.30s CPU 1.32s WALL ( 625 calls) cdiaghg:para : 2.81s CPU 2.89s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 44.56s CPU 45.40s WALL ( 649 calls) h_psi:vnl : 12.43s CPU 12.50s WALL ( 649 calls) add_vuspsi : 6.62s CPU 6.60s WALL ( 649 calls) General routines calbec : 7.87s CPU 7.91s WALL ( 781 calls) fft : 0.47s CPU 0.46s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 49.96s CPU 50.98s WALL ( 288828 calls) interpolate : 0.17s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 38.10s CPU 39.00s WALL ( 289251 calls) PWSCF : 2m28.39s CPU 2m39.36s WALL This run was terminated on: 9:24:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=