Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:18:16 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 K.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 83 35 10 2875 791 122 Max 84 36 11 2880 806 125 Sum 6005 2561 741 207159 57409 8831 bravais-lattice index = 14 lattice parameter (alat) = 13.2092 a.u. unit-cell volume = 1361.7611 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 13.209185 celldm(2)= 1.000000 celldm(3)= 0.590844 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.590844 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.692494 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2417848), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4835697), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7253545), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2417848), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4835697), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7253545), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2417848), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4835697), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7253545), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2417848), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4835697), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7253545), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2417848), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4835697), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7253545), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2417848), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4835697), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7253545), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 207159 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 57409 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 206, 68) NL pseudopotentials 0.37 Mb ( 103, 238) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2877) G-vector shells 0.01 Mb ( 1411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 206, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.49 Mb ( 238, 2, 68) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 55.96213, renormalised to 56.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 76.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.4 secs total energy = -321.64587107 Ry Harris-Foulkes estimate = -321.92100495 Ry estimated scf accuracy < 0.38167516 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 3.4 total cpu time spent up to now is 25.7 secs total energy = -321.62878209 Ry Harris-Foulkes estimate = -322.04604881 Ry estimated scf accuracy < 0.97839591 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 3.3 total cpu time spent up to now is 32.2 secs total energy = -321.82329055 Ry Harris-Foulkes estimate = -321.83172097 Ry estimated scf accuracy < 0.02152301 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-05, avg # of iterations = 5.6 total cpu time spent up to now is 39.9 secs total energy = -321.82813191 Ry Harris-Foulkes estimate = -321.82838499 Ry estimated scf accuracy < 0.00093191 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 6.5 total cpu time spent up to now is 48.3 secs total energy = -321.82834169 Ry Harris-Foulkes estimate = -321.82834098 Ry estimated scf accuracy < 0.00001631 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 55.9 secs total energy = -321.82834954 Ry Harris-Foulkes estimate = -321.82835013 Ry estimated scf accuracy < 0.00000210 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 2.3 total cpu time spent up to now is 61.9 secs total energy = -321.82835003 Ry Harris-Foulkes estimate = -321.82834998 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.3 total cpu time spent up to now is 69.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7177 PWs) bands (ev): -25.6768 -25.6768 -25.6745 -25.6745 -11.9366 -11.9366 -11.4781 -11.4781 -11.4416 -11.4416 -11.3185 -11.3185 -9.3554 -9.3554 -9.2600 -9.2600 -9.1080 -9.1080 -9.0671 -9.0671 -9.0103 -9.0103 -8.9762 -8.9762 -2.3771 -2.3771 -1.8780 -1.8780 -1.5147 -1.5147 -0.5286 -0.5286 -0.4116 -0.4116 -0.0366 -0.0366 0.1745 0.1745 0.6840 0.6840 1.2096 1.2096 1.2654 1.2654 1.3269 1.3269 1.6862 1.6862 1.7312 1.7312 2.0849 2.0849 2.9105 2.9105 3.1806 3.1806 5.7030 5.7030 6.7262 6.7262 8.2643 8.2643 9.4714 9.4714 9.7998 9.7998 9.8704 9.8704 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 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 0.2418 ( 7177 PWs) bands (ev): -25.6751 -25.6751 -25.6730 -25.6730 -11.9431 -11.9431 -11.4536 -11.4536 -11.4157 -11.4157 -11.3087 -11.3087 -9.3495 -9.3495 -9.2885 -9.2885 -9.1026 -9.1026 -9.0624 -9.0624 -9.0402 -9.0402 -9.0007 -9.0007 -2.3538 -2.3538 -1.8639 -1.8639 -1.4674 -1.4674 -0.5312 -0.5312 -0.4167 -0.4167 -0.1092 -0.1092 0.0898 0.0898 0.4391 0.4391 1.1261 1.1261 1.1946 1.1946 1.3147 1.3147 1.7079 1.7079 1.8649 1.8649 2.1096 2.1096 2.9298 2.9298 3.1473 3.1473 5.7090 5.7090 6.9480 6.9480 8.5354 8.5354 9.2582 9.2582 9.7241 9.7241 10.0585 10.0585 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 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 0.4836 ( 7197 PWs) bands (ev): -25.6714 -25.6714 -25.6695 -25.6695 -11.9582 -11.9582 -11.3961 -11.3961 -11.3550 -11.3550 -11.2864 -11.2864 -9.3542 -9.3542 -9.3359 -9.3359 -9.1105 -9.1105 -9.0870 -9.0870 -9.0603 -9.0603 -9.0484 -9.0484 -2.3011 -2.3011 -1.8378 -1.8378 -1.3569 -1.3569 -0.5391 -0.5391 -0.4295 -0.4295 -0.2670 -0.2670 -0.0903 -0.0903 0.0025 0.0025 0.8345 0.8345 1.1653 1.1653 1.2915 1.2915 1.7491 1.7491 2.0666 2.0666 2.1673 2.1673 3.0544 3.0544 3.0793 3.0793 5.7221 5.7221 7.4514 7.4514 8.0425 8.0425 9.2922 9.2922 9.9605 9.9605 10.3439 10.3441 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 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 0.7254 ( 7132 PWs) bands (ev): -25.6684 -25.6684 -25.6667 -25.6667 -11.9707 -11.9707 -11.3476 -11.3476 -11.3032 -11.3032 -11.2683 -11.2683 -9.4084 -9.4084 -9.3246 -9.3246 -9.1639 -9.1639 -9.1078 -9.1078 -9.0776 -9.0776 -9.0389 -9.0389 -2.2585 -2.2585 -1.8203 -1.8203 -1.2663 -1.2663 -0.5511 -0.5511 -0.4411 -0.4411 -0.3871 -0.3871 -0.2883 -0.2883 -0.2253 -0.2253 0.6191 0.6191 1.1446 1.1446 1.2758 1.2758 1.7824 1.7824 2.1543 2.1543 2.2151 2.2151 3.0318 3.0318 3.2788 3.2788 5.7325 5.7325 7.1319 7.1319 8.1197 8.1197 9.6841 9.6841 9.7237 9.7238 10.1471 10.1472 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 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 0.2500-0.0000 ( 7195 PWs) bands (ev): -25.6765 -25.6765 -25.6749 -25.6749 -11.9267 -11.9267 -11.4782 -11.4782 -11.4369 -11.4369 -11.3359 -11.3359 -9.3412 -9.3412 -9.2733 -9.2733 -9.0907 -9.0907 -9.0612 -9.0612 -9.0211 -9.0211 -8.9965 -8.9965 -2.2663 -2.2663 -1.9355 -1.9355 -1.4296 -1.4296 -0.5765 -0.5765 -0.2471 -0.2471 -0.0230 -0.0230 0.1910 0.1910 0.6800 0.6800 0.8200 0.8200 1.2124 1.2124 1.2899 1.2899 1.5618 1.5618 1.7409 1.7409 2.2374 2.2374 2.9197 2.9197 3.2035 3.2035 5.5372 5.5372 7.1349 7.1349 8.6115 8.6115 9.0468 9.0468 9.8292 9.8292 9.9318 9.9318 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 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 0.2500 0.2418 ( 7201 PWs) bands (ev): -25.6748 -25.6748 -25.6733 -25.6733 -11.9261 -11.9261 -11.4619 -11.4619 -11.4156 -11.4156 -11.3224 -11.3224 -9.3410 -9.3410 -9.2981 -9.2981 -9.0950 -9.0950 -9.0543 -9.0543 -9.0493 -9.0493 -9.0095 -9.0095 -2.2446 -2.2446 -1.9290 -1.9290 -1.3937 -1.3937 -0.5709 -0.5709 -0.2467 -0.2467 -0.1064 -0.1064 0.0937 0.0937 0.4613 0.4613 0.8381 0.8381 1.0815 1.0815 1.2819 1.2819 1.5714 1.5714 1.8725 1.8725 2.2518 2.2518 2.9317 2.9317 3.1666 3.1666 5.5455 5.5455 7.3419 7.3419 8.8209 8.8209 9.1263 9.1263 9.7258 9.7258 9.9936 9.9937 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 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 0.2500 0.4836 ( 7171 PWs) bands (ev): -25.6711 -25.6711 -25.6698 -25.6698 -11.9263 -11.9263 -11.4241 -11.4241 -11.3666 -11.3666 -11.2900 -11.2900 -9.3511 -9.3511 -9.3378 -9.3378 -9.1081 -9.1081 -9.0907 -9.0907 -9.0565 -9.0565 -9.0458 -9.0458 -2.1957 -2.1957 -1.9154 -1.9154 -1.3136 -1.3136 -0.5582 -0.5582 -0.2972 -0.2972 -0.2450 -0.2450 -0.1169 -0.1169 0.0896 0.0896 0.8120 0.8120 0.8696 0.8696 1.2615 1.2615 1.5913 1.5913 2.0618 2.0618 2.2831 2.2831 3.0401 3.0401 3.1025 3.1025 5.5642 5.5642 7.7477 7.7477 8.3073 8.3073 9.4919 9.4919 9.7790 9.7790 10.0869 10.0869 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 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 0.2500 0.7254 ( 7151 PWs) bands (ev): -25.6682 -25.6682 -25.6670 -25.6670 -11.9278 -11.9278 -11.3925 -11.3925 -11.3275 -11.3275 -11.2608 -11.2608 -9.3903 -9.3903 -9.3328 -9.3328 -9.1453 -9.1453 -9.1016 -9.1016 -9.0841 -9.0841 -9.0518 -9.0518 -2.1566 -2.1566 -1.9050 -1.9050 -1.2495 -1.2495 -0.5459 -0.5459 -0.4569 -0.4569 -0.2811 -0.2811 -0.2515 -0.2515 -0.1355 -0.1355 0.6146 0.6146 0.8931 0.8931 1.2465 1.2465 1.6071 1.6071 2.1350 2.1350 2.3041 2.3041 3.0336 3.0336 3.2834 3.2834 5.5794 5.5794 7.3268 7.3268 8.5051 8.5051 9.6538 9.6538 9.8606 9.8606 10.2809 10.2809 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 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 = 0.0000-0.5000 0.0000 ( 7204 PWs) bands (ev): -25.6757 -25.6757 -25.6757 -25.6757 -11.9164 -11.9164 -11.4846 -11.4846 -11.4189 -11.4189 -11.3609 -11.3609 -9.3105 -9.3105 -9.3034 -9.3034 -9.0519 -9.0519 -9.0518 -9.0518 -9.0433 -9.0433 -9.0298 -9.0298 -2.1501 -2.1501 -1.9927 -1.9927 -1.2803 -1.2803 -0.6748 -0.6748 -0.0282 -0.0282 -0.0092 -0.0092 0.2113 0.2113 0.4023 0.4023 0.6868 0.6868 1.1597 1.1597 1.3140 1.3140 1.3933 1.3933 1.7523 1.7523 2.3215 2.3215 2.9266 2.9266 3.2264 3.2264 5.3867 5.3867 7.9382 7.9382 8.1587 8.1587 9.3916 9.3916 9.6995 9.6995 9.9420 9.9420 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 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 = 0.0000-0.5000 0.2418 ( 7198 PWs) bands (ev): -25.6741 -25.6741 -25.6741 -25.6741 -11.9076 -11.9076 -11.4796 -11.4796 -11.4027 -11.4027 -11.3410 -11.3410 -9.3221 -9.3221 -9.3181 -9.3181 -9.0807 -9.0807 -9.0656 -9.0656 -9.0379 -9.0379 -9.0259 -9.0259 -2.1302 -2.1302 -1.9889 -1.9889 -1.2671 -1.2671 -0.6600 -0.6600 -0.1118 -0.1118 -0.0188 -0.0188 0.0967 0.0967 0.4451 0.4451 0.5104 0.5104 1.0359 1.0359 1.3090 1.3090 1.3944 1.3944 1.8780 1.8780 2.3339 2.3339 2.9306 2.9306 3.1876 3.1876 5.3969 5.3969 8.0387 8.0387 8.4263 8.4263 9.4686 9.4686 9.8521 9.8521 10.1421 10.1421 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 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 = 0.0000-0.5000 0.4836 ( 7192 PWs) bands (ev): -25.6705 -25.6705 -25.6705 -25.6705 -11.8883 -11.8883 -11.4693 -11.4693 -11.3656 -11.3656 -11.2948 -11.2948 -9.3452 -9.3452 -9.3425 -9.3425 -9.1059 -9.1059 -9.0940 -9.0940 -9.0520 -9.0520 -9.0442 -9.0442 -2.0860 -2.0860 -1.9802 -1.9802 -1.2350 -1.2350 -0.6254 -0.6254 -0.3283 -0.3283 -0.1227 -0.1227 -0.0068 -0.0068 0.1587 0.1587 0.5524 0.5524 0.7893 0.7893 1.2989 1.2989 1.3818 1.3818 2.0534 2.0534 2.3553 2.3553 3.0222 3.0222 3.1291 3.1291 5.4204 5.4204 8.0370 8.0370 8.9810 8.9810 9.2056 9.2056 9.7518 9.7518 9.9597 9.9598 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 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 = 0.0000-0.5000 0.7254 ( 7158 PWs) bands (ev): -25.6676 -25.6676 -25.6676 -25.6676 -11.8733 -11.8733 -11.4621 -11.4621 -11.3351 -11.3351 -11.2561 -11.2561 -9.3611 -9.3611 -9.3529 -9.3529 -9.1117 -9.1117 -9.1020 -9.1020 -9.0853 -9.0853 -9.0782 -9.0782 -2.0511 -2.0511 -1.9730 -1.9730 -1.2052 -1.2052 -0.5908 -0.5908 -0.5016 -0.5016 -0.2787 -0.2787 -0.0979 -0.0979 0.0260 0.0260 0.6092 0.6092 0.6215 0.6215 1.2906 1.2906 1.3673 1.3673 2.1108 2.1108 2.3622 2.3622 3.0327 3.0327 3.2913 3.2913 5.4398 5.4398 7.5640 7.5640 9.1331 9.1331 9.3646 9.3646 10.0603 10.0603 10.1578 10.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 7202 PWs) bands (ev): -25.6762 -25.6762 -25.6751 -25.6751 -11.9178 -11.9178 -11.4926 -11.4926 -11.4213 -11.4213 -11.3468 -11.3468 -9.3345 -9.3345 -9.2856 -9.2856 -9.0847 -9.0847 -9.0500 -9.0500 -9.0396 -9.0396 -8.9984 -8.9984 -2.1514 -2.1514 -2.0149 -2.0149 -1.3412 -1.3412 -0.4053 -0.4053 -0.2835 -0.2835 -0.0081 -0.0081 0.2080 0.2080 0.6748 0.6748 0.8053 0.8053 0.8964 0.8964 1.1591 1.1591 1.4312 1.4312 1.7547 1.7547 2.4007 2.4007 2.9318 2.9318 3.2331 3.2331 5.2983 5.2983 7.5241 7.5241 8.8739 8.8739 9.1854 9.1854 9.2844 9.2844 9.8314 9.8315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2418 ( 7171 PWs) bands (ev): -25.6746 -25.6746 -25.6735 -25.6735 -11.9099 -11.9099 -11.4744 -11.4744 -11.4089 -11.4089 -11.3366 -11.3366 -9.3357 -9.3357 -9.3054 -9.3054 -9.0902 -9.0902 -9.0581 -9.0581 -9.0476 -9.0476 -9.0142 -9.0142 -2.1320 -2.1320 -2.0102 -2.0102 -1.3189 -1.3189 -0.3971 -0.3971 -0.2744 -0.2744 -0.1005 -0.1005 0.0992 0.0992 0.4808 0.4808 0.8200 0.8200 0.9201 0.9201 1.0445 1.0445 1.4306 1.4306 1.8823 1.8823 2.3948 2.3948 2.9384 2.9384 3.1919 3.1919 5.3148 5.3148 7.7119 7.7119 9.0258 9.0258 9.3002 9.3002 9.5690 9.5690 9.8616 9.8616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4836 ( 7173 PWs) bands (ev): -25.6709 -25.6709 -25.6700 -25.6700 -11.8946 -11.8946 -11.4316 -11.4316 -11.3804 -11.3804 -11.3121 -11.3121 -9.3470 -9.3470 -9.3374 -9.3374 -9.1035 -9.1035 -9.0893 -9.0893 -9.0573 -9.0573 -9.0487 -9.0487 -2.0888 -2.0888 -1.9998 -1.9998 -1.2716 -1.2716 -0.3867 -0.3867 -0.3031 -0.3031 -0.2567 -0.2567 -0.1367 -0.1367 0.1623 0.1623 0.7824 0.7824 0.8597 0.8597 0.9698 0.9698 1.4325 1.4325 2.0668 2.0668 2.3823 2.3823 3.0525 3.0525 3.1109 3.1109 5.3511 5.3511 7.9683 7.9683 8.6178 8.6178 9.6942 9.6942 9.9776 9.9776 10.0488 10.0488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7254 ( 7151 PWs) bands (ev): -25.6680 -25.6680 -25.6672 -25.6672 -11.8845 -11.8845 -11.3960 -11.3960 -11.3562 -11.3562 -11.2907 -11.2907 -9.3770 -9.3770 -9.3379 -9.3379 -9.1308 -9.1308 -9.0963 -9.0963 -9.0878 -9.0878 -9.0600 -9.0600 -2.0547 -2.0547 -1.9912 -1.9912 -1.2354 -1.2354 -0.4938 -0.4938 -0.3549 -0.3549 -0.3415 -0.3415 -0.2200 -0.2200 -0.0321 -0.0321 0.6045 0.6045 0.8833 0.8833 0.9974 0.9974 1.4379 1.4379 2.1327 2.1327 2.3702 2.3702 3.0526 3.0526 3.2823 3.2823 5.3802 5.3802 7.4979 7.4979 8.8524 8.8524 9.6931 9.6931 10.0382 10.0382 10.4463 10.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 7154 PWs) bands (ev): -25.6756 -25.6756 -25.6756 -25.6756 -11.9084 -11.9084 -11.5039 -11.5039 -11.4052 -11.4052 -11.3614 -11.3614 -9.3157 -9.3157 -9.3102 -9.3102 -9.0679 -9.0679 -9.0659 -9.0659 -9.0327 -9.0327 -9.0089 -9.0089 -2.0904 -2.0904 -2.0227 -2.0227 -1.2022 -1.2022 -0.4488 -0.4488 -0.0987 -0.0987 0.0072 0.0072 0.2291 0.2291 0.4316 0.4316 0.6821 0.6821 0.8834 0.8834 1.1052 1.1052 1.2680 1.2680 1.7671 1.7671 2.4927 2.4927 2.9417 2.9417 3.2638 3.2638 5.0930 5.0930 8.2020 8.2021 8.4824 8.4824 9.2535 9.2535 9.6608 9.6608 9.6773 9.6773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2418 ( 7162 PWs) bands (ev): -25.6740 -25.6740 -25.6740 -25.6740 -11.8923 -11.8923 -11.4887 -11.4887 -11.3990 -11.3990 -11.3535 -11.3535 -9.3239 -9.3239 -9.3194 -9.3194 -9.0799 -9.0799 -9.0712 -9.0712 -9.0387 -9.0387 -9.0222 -9.0222 -2.0863 -2.0863 -2.0059 -2.0059 -1.2014 -1.2014 -0.4328 -0.4328 -0.1018 -0.1018 -0.0814 -0.0814 0.1052 0.1052 0.4698 0.4698 0.5306 0.5306 0.9106 0.9106 0.9947 0.9947 1.2564 1.2564 1.8888 1.8888 2.4777 2.4777 2.9416 2.9416 3.2196 3.2196 5.1140 5.1140 8.2780 8.2780 8.7669 8.7669 9.5010 9.5010 9.8779 9.8779 9.8956 9.8956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4836 ( 7160 PWs) bands (ev): -25.6705 -25.6705 -25.6705 -25.6705 -11.8568 -11.8568 -11.4602 -11.4602 -11.3798 -11.3798 -11.3335 -11.3335 -9.3412 -9.3412 -9.3387 -9.3387 -9.0979 -9.0979 -9.0884 -9.0884 -9.0586 -9.0586 -9.0517 -9.0517 -2.0773 -2.0773 -1.9683 -1.9683 -1.2005 -1.2005 -0.4083 -0.4083 -0.3191 -0.3191 -0.1624 -0.1624 -0.0393 -0.0393 0.2266 0.2266 0.5872 0.5872 0.7652 0.7652 0.9654 0.9654 1.2275 1.2275 2.0629 2.0629 2.4439 2.4439 3.0466 3.0466 3.1372 3.1372 5.1616 5.1616 8.1751 8.1751 9.2896 9.2896 9.5232 9.5232 9.9607 9.9607 10.1753 10.1753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7254 ( 7166 PWs) bands (ev): -25.6676 -25.6676 -25.6676 -25.6676 -11.8292 -11.8292 -11.4456 -11.4456 -11.3562 -11.3562 -11.3149 -11.3149 -9.3558 -9.3558 -9.3518 -9.3518 -9.1053 -9.1053 -9.1007 -9.1007 -9.0831 -9.0831 -9.0774 -9.0774 -2.0703 -2.0703 -1.9384 -1.9384 -1.1994 -1.1994 -0.5233 -0.5233 -0.3659 -0.3659 -0.3451 -0.3451 -0.0231 -0.0231 0.0537 0.0537 0.5942 0.5942 0.6631 0.6631 1.0069 1.0069 1.2069 1.2069 2.1177 2.1177 2.4144 2.4144 3.0672 3.0672 3.2859 3.2859 5.2008 5.2008 7.7003 7.7003 9.3773 9.3773 9.5390 9.5390 10.2205 10.2205 10.4212 10.4212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7184 PWs) bands (ev): -25.6756 -25.6756 -25.6756 -25.6756 -11.9003 -11.9003 -11.5178 -11.5178 -11.4019 -11.4019 -11.3572 -11.3572 -9.3228 -9.3228 -9.3154 -9.3154 -9.0769 -9.0769 -9.0738 -9.0738 -9.0244 -9.0244 -8.9988 -8.9988 -2.1662 -2.1662 -1.8914 -1.8914 -1.0820 -1.0820 -0.2640 -0.2640 -0.1214 -0.1214 0.0235 0.0235 0.2518 0.2518 0.4318 0.4318 0.5160 0.5160 0.6826 0.6826 1.0497 1.0497 1.1063 1.1063 1.7799 1.7799 2.5889 2.5889 2.9536 2.9536 3.3042 3.3042 4.8412 4.8412 8.6147 8.6147 8.8438 8.8439 8.8530 8.8530 9.3801 9.3801 9.8212 9.8215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2418 ( 7176 PWs) bands (ev): -25.6741 -25.6741 -25.6740 -25.6740 -11.8760 -11.8760 -11.4962 -11.4962 -11.4043 -11.4043 -11.3599 -11.3599 -9.3263 -9.3263 -9.3202 -9.3202 -9.0783 -9.0783 -9.0767 -9.0767 -9.0396 -9.0396 -9.0194 -9.0194 -2.1623 -2.1623 -1.8774 -1.8774 -1.1003 -1.1003 -0.2462 -0.2462 -0.1002 -0.1002 -0.0912 -0.0912 0.1153 0.1153 0.4737 0.4737 0.5607 0.5607 0.5716 0.5716 0.9488 0.9488 1.0780 1.0780 1.8961 1.8961 2.5594 2.5594 2.9481 2.9481 3.2559 3.2559 4.8684 4.8684 8.5812 8.5812 9.2449 9.2449 9.2554 9.2554 9.5170 9.5170 10.0788 10.0790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4836 ( 7168 PWs) bands (ev): -25.6705 -25.6705 -25.6705 -25.6705 -11.8194 -11.8194 -11.4461 -11.4461 -11.4102 -11.4102 -11.3666 -11.3666 -9.3373 -9.3373 -9.3350 -9.3350 -9.0810 -9.0810 -9.0802 -9.0802 -9.0717 -9.0717 -9.0643 -9.0643 -2.1538 -2.1538 -1.8463 -1.8463 -1.1421 -1.1421 -0.3547 -0.3547 -0.1892 -0.1892 -0.1875 -0.1875 -0.0270 -0.0270 0.2869 0.2869 0.6216 0.6216 0.6855 0.6855 0.7403 0.7403 1.0146 1.0146 2.0627 2.0627 2.4958 2.4958 3.0537 3.0537 3.1618 3.1618 4.9318 4.9318 8.3218 8.3218 9.7367 9.7367 9.9718 9.9718 10.1017 10.1017 10.1068 10.1068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7254 ( 7180 PWs) bands (ev): -25.6676 -25.6676 -25.6676 -25.6676 -11.7720 -11.7720 -11.4158 -11.4158 -11.4041 -11.4041 -11.3728 -11.3728 -9.3519 -9.3519 -9.3499 -9.3499 -9.0995 -9.0995 -9.0990 -9.0990 -9.0812 -9.0812 -9.0760 -9.0760 -2.1471 -2.1471 -1.8219 -1.8219 -1.1763 -1.1763 -0.5435 -0.5435 -0.3942 -0.3942 -0.1556 -0.1556 0.0100 0.0100 0.1252 0.1252 0.5802 0.5802 0.7177 0.7177 0.7834 0.7834 0.9641 0.9641 2.1111 2.1111 2.4461 2.4461 3.0964 3.0964 3.2845 3.2845 4.9853 4.9853 7.8523 7.8523 9.6335 9.6335 9.8221 9.8222 10.4073 10.4073 10.4083 10.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6903 ev ! total energy = -321.82835007 Ry Harris-Foulkes estimate = -321.82835006 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.77403523 Ry hartree contribution = 79.53062192 Ry xc contribution = -89.73610973 Ry ewald contribution = -200.84882704 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2PtCl4.save init_run : 2.41s CPU 2.54s WALL ( 1 calls) electrons : 62.38s CPU 63.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.92s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 52.07s CPU 52.61s WALL ( 9 calls) sum_band : 8.92s CPU 9.02s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.38s CPU 1.42s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 456 calls) cegterg : 50.58s CPU 50.99s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.66s WALL ( 216 calls) addusdens : 1.10s CPU 1.10s WALL ( 9 calls) Called by *egterg: h_psi : 33.33s CPU 33.76s WALL ( 1126 calls) s_psi : 1.85s CPU 1.91s WALL ( 1126 calls) g_psi : 0.02s CPU 0.03s WALL ( 886 calls) cdiaghg : 13.56s CPU 13.60s WALL ( 1078 calls) cegterg:over : 1.46s CPU 1.42s WALL ( 886 calls) cegterg:upda : 0.89s CPU 0.93s WALL ( 886 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 216 calls) cdiaghg:chol : 0.56s CPU 0.61s WALL ( 1078 calls) cdiaghg:inve : 0.36s CPU 0.40s WALL ( 1078 calls) cdiaghg:para : 0.79s CPU 0.74s WALL ( 2156 calls) Called by h_psi: h_psi:vloc : 29.18s CPU 29.57s WALL ( 1126 calls) h_psi:vnl : 4.12s CPU 4.15s WALL ( 1126 calls) add_vuspsi : 2.25s CPU 2.25s WALL ( 1126 calls) General routines calbec : 2.54s CPU 2.53s WALL ( 1342 calls) fft : 0.15s CPU 0.17s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 32.77s CPU 33.33s WALL ( 196956 calls) interpolate : 0.06s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 21.30s CPU 21.70s WALL ( 197301 calls) PWSCF : 1m10.47s CPU 1m12.94s WALL This run was terminated on: 9:19:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=