Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:18:18 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 107 46 13 4103 1164 173 Max 108 47 14 4107 1178 176 Sum 7705 3341 949 295561 84225 12593 bravais-lattice index = 14 lattice parameter (alat) = 13.3226 a.u. unit-cell volume = 1375.1770 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 13.322568 celldm(2)= 1.000000 celldm(3)= 0.581560 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 0.581560 ) 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 1.719512 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 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 0.2456446), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4912892), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7369338), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2456446), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4912892), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7369338), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2456446), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4912892), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7369338), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2456446), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4912892), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7369338), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2456446), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4912892), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7369338), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2456446), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4912892), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7369338), 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: 295561 G-vectors FFT dimensions: ( 100, 100, 60) Smooth grid: 84225 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 300, 76) NL pseudopotentials 0.54 Mb ( 150, 238) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4107) G-vector shells 0.02 Mb ( 2072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 300, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.55 Mb ( 238, 2, 76) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 63.96192, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.7 secs total energy = -516.07625670 Ry Harris-Foulkes estimate = -516.22857102 Ry estimated scf accuracy < 0.23679637 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 4.8 total cpu time spent up to now is 36.8 secs total energy = -516.03539310 Ry Harris-Foulkes estimate = -516.26535442 Ry estimated scf accuracy < 0.53469110 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 3.1 total cpu time spent up to now is 46.3 secs total energy = -516.15416202 Ry Harris-Foulkes estimate = -516.17466615 Ry estimated scf accuracy < 0.05706255 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 2.3 total cpu time spent up to now is 53.9 secs total energy = -516.16374474 Ry Harris-Foulkes estimate = -516.16396480 Ry estimated scf accuracy < 0.00098532 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.54E-06, avg # of iterations = 9.6 total cpu time spent up to now is 68.3 secs total energy = -516.16396518 Ry Harris-Foulkes estimate = -516.16399068 Ry estimated scf accuracy < 0.00006033 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs total energy = -516.16398008 Ry Harris-Foulkes estimate = -516.16398199 Ry estimated scf accuracy < 0.00000713 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -516.16398175 Ry Harris-Foulkes estimate = -516.16398161 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.5 total cpu time spent up to now is 96.2 secs total energy = -516.16398180 Ry Harris-Foulkes estimate = -516.16398179 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10503 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6091 -44.6091 -25.6043 -25.6043 -25.6022 -25.6022 -11.6650 -11.6650 -11.2645 -11.2645 -11.2572 -11.2572 -11.0769 -11.0769 -9.2805 -9.2805 -9.1832 -9.1832 -9.0345 -9.0345 -8.9887 -8.9887 -8.9330 -8.9330 -8.8994 -8.8994 -1.7260 -1.7260 -1.5149 -1.5149 -1.3492 -1.3492 -0.2272 -0.2272 -0.2133 -0.2133 0.2090 0.2090 0.2842 0.2842 0.8615 0.8615 1.4059 1.4059 1.4494 1.4494 1.4977 1.4977 1.8379 1.8379 1.8538 1.8538 2.0008 2.0008 2.6397 2.6397 2.7476 2.7476 5.0850 5.0850 7.0378 7.0378 8.4273 8.4273 9.9838 9.9838 9.9844 9.9844 10.1021 10.1021 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 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 0.2456 ( 10567 PWs) bands (ev): -80.6031 -80.6031 -49.4652 -49.4652 -45.2712 -45.2712 -44.6093 -44.6093 -25.6025 -25.6025 -25.6006 -25.6006 -11.6710 -11.6710 -11.2384 -11.2384 -11.2299 -11.2299 -11.0661 -11.0661 -9.2749 -9.2749 -9.2118 -9.2118 -9.0293 -9.0293 -8.9852 -8.9852 -8.9632 -8.9632 -8.9237 -8.9237 -1.7031 -1.7031 -1.5072 -1.5072 -1.2963 -1.2963 -0.2307 -0.2307 -0.2151 -0.2151 0.1292 0.1292 0.1991 0.1991 0.6069 0.6069 1.3026 1.3026 1.3923 1.3923 1.4860 1.4860 1.8727 1.8727 1.9895 1.9895 2.0304 2.0304 2.6073 2.6073 2.7059 2.7059 5.0915 5.0915 7.3468 7.3468 8.6954 8.6954 9.3963 9.3963 10.2326 10.2326 10.2358 10.2358 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 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 0.4913 ( 10527 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6097 -44.6097 -25.5986 -25.5986 -25.5969 -25.5969 -11.6852 -11.6852 -11.1770 -11.1770 -11.1656 -11.1656 -11.0418 -11.0418 -9.2781 -9.2781 -9.2620 -9.2620 -9.0345 -9.0345 -9.0135 -9.0135 -8.9836 -8.9836 -8.9734 -8.9734 -1.6513 -1.6513 -1.4919 -1.4919 -1.1769 -1.1769 -0.2399 -0.2399 -0.2205 -0.2205 -0.0435 -0.0435 0.0165 0.0165 0.1520 0.1520 0.9955 0.9955 1.3678 1.3678 1.4645 1.4645 1.9161 1.9161 2.1003 2.1003 2.2329 2.2329 2.5932 2.5932 2.6233 2.6233 5.1064 5.1064 8.0209 8.0209 8.2883 8.2883 9.4564 9.4564 10.3888 10.3888 10.5103 10.5156 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 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 0.7369 ( 10499 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6100 -44.6100 -25.5954 -25.5954 -25.5939 -25.5939 -11.6971 -11.6971 -11.1249 -11.1249 -11.1107 -11.1107 -11.0220 -11.0220 -9.3332 -9.3332 -9.2512 -9.2512 -9.0882 -9.0882 -9.0311 -9.0311 -9.0044 -9.0044 -8.9660 -8.9660 -1.6092 -1.6092 -1.4800 -1.4800 -1.0822 -1.0822 -0.2483 -0.2483 -0.2269 -0.2269 -0.1768 -0.1768 -0.1537 -0.1537 -0.1225 -0.1225 0.7693 0.7693 1.3512 1.3512 1.4498 1.4498 1.9517 1.9517 2.1587 2.1587 2.3050 2.3050 2.5667 2.5667 2.7267 2.7267 5.1184 5.1184 7.4382 7.4382 9.0842 9.0842 9.7844 9.7845 10.1137 10.1137 10.3216 10.3216 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 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 ( 10511 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6091 -44.6091 -25.6040 -25.6040 -25.6025 -25.6025 -11.6618 -11.6618 -11.2631 -11.2631 -11.2353 -11.2353 -11.1057 -11.1057 -9.2657 -9.2657 -9.1964 -9.1964 -9.0166 -9.0166 -8.9829 -8.9829 -8.9435 -8.9435 -8.9199 -8.9199 -1.6286 -1.6286 -1.5808 -1.5808 -1.2413 -1.2413 -0.3039 -0.3039 -0.0375 -0.0375 0.2213 0.2213 0.2979 0.2979 0.8516 0.8516 1.0361 1.0361 1.4051 1.4051 1.4682 1.4682 1.7425 1.7425 1.8559 1.8559 2.1520 2.1520 2.6465 2.6465 2.7634 2.7634 4.9415 4.9415 7.4014 7.4014 8.7599 8.7599 9.2566 9.2566 10.0594 10.0594 10.2114 10.2114 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 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 0.2456 ( 10531 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6093 -44.6093 -25.6022 -25.6022 -25.6008 -25.6008 -11.6600 -11.6600 -11.2466 -11.2466 -11.2105 -11.2105 -11.0923 -11.0923 -9.2657 -9.2657 -9.2214 -9.2214 -9.0205 -9.0205 -8.9777 -8.9777 -8.9724 -8.9724 -8.9329 -8.9329 -1.6072 -1.6072 -1.5758 -1.5758 -1.2046 -1.2046 -0.2979 -0.2979 -0.0352 -0.0352 0.1306 0.1306 0.2032 0.2032 0.6243 0.6243 1.0541 1.0541 1.2661 1.2661 1.4608 1.4608 1.7526 1.7526 2.0022 2.0022 2.1738 2.1738 2.6063 2.6063 2.7166 2.7166 4.9502 4.9502 7.6851 7.6851 8.9856 8.9856 9.2483 9.2483 9.9371 9.9371 10.3905 10.3905 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 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 0.4913 ( 10519 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6097 -44.6097 -25.5983 -25.5983 -25.5971 -25.5971 -11.6579 -11.6579 -11.2075 -11.2075 -11.1526 -11.1526 -11.0614 -11.0614 -9.2752 -9.2752 -9.2634 -9.2634 -9.0323 -9.0323 -9.0164 -9.0164 -8.9806 -8.9806 -8.9712 -8.9712 -1.5667 -1.5667 -1.5571 -1.5571 -1.1232 -1.1232 -0.2850 -0.2850 -0.0762 -0.0762 -0.0309 -0.0309 0.0018 0.0018 0.2281 0.2281 0.9805 0.9805 1.0934 1.0934 1.4432 1.4432 1.7744 1.7744 2.1831 2.1831 2.2655 2.2655 2.5795 2.5795 2.6343 2.6343 4.9701 4.9701 8.1933 8.1933 8.5703 8.5703 9.6561 9.6561 9.9704 9.9704 10.7537 10.7538 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 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 0.7369 ( 10520 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6100 -44.6100 -25.5951 -25.5951 -25.5941 -25.5941 -11.6581 -11.6581 -11.1740 -11.1740 -11.1038 -11.1038 -11.0359 -11.0359 -9.3153 -9.3153 -9.2591 -9.2591 -9.0703 -9.0703 -9.0256 -9.0256 -9.0104 -9.0104 -8.9789 -8.9789 -1.5568 -1.5568 -1.5194 -1.5194 -1.0585 -1.0585 -0.2836 -0.2836 -0.2442 -0.2442 -0.1499 -0.1499 -0.0336 -0.0336 -0.0166 -0.0166 0.7706 0.7706 1.1247 1.1247 1.4304 1.4304 1.7921 1.7921 2.2213 2.2213 2.3028 2.3028 2.5555 2.5555 2.7446 2.7446 4.9863 4.9863 7.6371 7.6371 9.3014 9.3014 9.9259 9.9259 10.1975 10.1975 10.4344 10.4345 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 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 ( 10556 PWs) bands (ev): -80.6031 -80.6031 -49.4652 -49.4652 -45.2712 -45.2712 -44.6091 -44.6091 -25.6032 -25.6032 -25.6032 -25.6032 -11.6587 -11.6587 -11.2646 -11.2646 -11.1777 -11.1777 -11.1674 -11.1674 -9.2334 -9.2334 -9.2273 -9.2273 -8.9760 -8.9760 -8.9759 -8.9759 -8.9654 -8.9654 -8.9527 -8.9527 -1.6412 -1.6412 -1.5322 -1.5322 -1.0785 -1.0785 -0.3937 -0.3937 0.1565 0.1565 0.2335 0.2335 0.3131 0.3131 0.6514 0.6514 0.8591 0.8591 1.3610 1.3610 1.4831 1.4831 1.6035 1.6035 1.8707 1.8707 2.2296 2.2296 2.6481 2.6481 2.7826 2.7826 4.8082 4.8082 8.2112 8.2112 8.2773 8.2773 9.4325 9.4325 9.7790 9.7790 10.0691 10.0692 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 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 0.2456 ( 10526 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6093 -44.6093 -25.6015 -25.6015 -25.6015 -25.6015 -11.6484 -11.6484 -11.2590 -11.2590 -11.1560 -11.1560 -11.1500 -11.1500 -9.2454 -9.2454 -9.2422 -9.2422 -9.0046 -9.0046 -8.9891 -8.9891 -8.9623 -8.9623 -8.9495 -8.9495 -1.6371 -1.6371 -1.5122 -1.5122 -1.0661 -1.0661 -0.3784 -0.3784 0.1248 0.1248 0.1655 0.1655 0.2088 0.2088 0.6381 0.6381 0.7240 0.7240 1.2290 1.2290 1.4787 1.4787 1.6053 1.6053 2.0124 2.0124 2.2519 2.2519 2.5988 2.5988 2.7324 2.7324 4.8191 4.8191 8.3775 8.3775 8.5371 8.5371 9.5316 9.5316 9.9677 9.9677 10.2970 10.2970 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 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 0.4913 ( 10530 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6097 -44.6097 -25.5977 -25.5977 -25.5977 -25.5977 -11.6259 -11.6259 -11.2475 -11.2475 -11.1102 -11.1102 -11.1056 -11.1056 -9.2704 -9.2704 -9.2668 -9.2668 -9.0304 -9.0304 -9.0189 -9.0189 -8.9769 -8.9769 -8.9696 -8.9696 -1.6280 -1.6280 -1.4672 -1.4672 -1.0361 -1.0361 -0.3447 -0.3447 -0.1091 -0.1091 -0.0003 -0.0003 0.1858 0.1858 0.2883 0.2883 0.8104 0.8104 0.9644 0.9644 1.4698 1.4698 1.5960 1.5960 2.1998 2.1998 2.3147 2.3147 2.5580 2.5580 2.6531 2.6531 4.8438 4.8438 8.3700 8.3700 9.0671 9.0671 9.5595 9.5595 10.0431 10.0431 10.2796 10.2797 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 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 0.7369 ( 10512 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6100 -44.6100 -25.5946 -25.5946 -25.5946 -25.5946 -11.6084 -11.6084 -11.2394 -11.2394 -11.0773 -11.0773 -11.0633 -11.0633 -9.2867 -9.2867 -9.2785 -9.2785 -9.0373 -9.0373 -9.0277 -9.0277 -9.0104 -9.0104 -9.0047 -9.0047 -1.6207 -1.6207 -1.4312 -1.4312 -1.0081 -1.0081 -0.3272 -0.3272 -0.2778 -0.2778 -0.1537 -0.1537 0.0369 0.0369 0.2026 0.2026 0.7718 0.7718 0.8856 0.8856 1.4626 1.4626 1.5849 1.5849 2.2256 2.2256 2.3222 2.3222 2.5454 2.5454 2.7637 2.7637 4.8642 4.8642 7.8952 7.8952 9.3950 9.3950 10.0381 10.0381 10.2240 10.2240 10.6520 10.6520 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 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 ( 10535 PWs) bands (ev): -80.6031 -80.6031 -49.4652 -49.4652 -45.2712 -45.2712 -44.6091 -44.6091 -25.6038 -25.6038 -25.6027 -25.6027 -11.6594 -11.6594 -11.2611 -11.2611 -11.2193 -11.2193 -11.1259 -11.1259 -9.2588 -9.2588 -9.2088 -9.2088 -9.0097 -9.0097 -8.9723 -8.9723 -8.9629 -8.9629 -8.9206 -8.9206 -1.6589 -1.6589 -1.5151 -1.5151 -1.1506 -1.1506 -0.1226 -0.1226 -0.1037 -0.1037 0.2344 0.2344 0.3117 0.3117 0.8416 0.8416 1.0228 1.0228 1.0981 1.0981 1.3601 1.3601 1.6323 1.6323 1.8758 1.8758 2.3116 2.3116 2.6607 2.6607 2.7769 2.7769 4.7451 4.7451 7.7452 7.7452 9.0430 9.0430 9.4161 9.4161 9.4261 9.4261 9.9254 9.9254 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 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 0.2456 ( 10523 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6093 -44.6093 -25.6020 -25.6020 -25.6010 -25.6010 -11.6498 -11.6498 -11.2427 -11.2427 -11.2058 -11.2058 -11.1139 -11.1139 -9.2603 -9.2603 -9.2289 -9.2289 -9.0153 -9.0153 -8.9817 -8.9817 -8.9710 -8.9710 -8.9372 -8.9372 -1.6542 -1.6542 -1.4969 -1.4969 -1.1281 -1.1281 -0.1144 -0.1144 -0.0927 -0.0927 0.1363 0.1363 0.2068 0.2068 0.6397 0.6397 1.0377 1.0377 1.1221 1.1221 1.2366 1.2366 1.6319 1.6319 2.0246 2.0246 2.3093 2.3093 2.6145 2.6145 2.7236 2.7236 4.7597 4.7597 8.0082 8.0082 9.2158 9.2158 9.3841 9.3841 9.7001 9.7001 10.1843 10.1843 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 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 0.4913 ( 10529 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6097 -44.6097 -25.5981 -25.5981 -25.5973 -25.5973 -11.6309 -11.6309 -11.1988 -11.1988 -11.1753 -11.1753 -11.0847 -11.0847 -9.2714 -9.2714 -9.2627 -9.2627 -9.0279 -9.0279 -9.0149 -9.0149 -8.9818 -8.9818 -8.9739 -8.9739 -1.6438 -1.6438 -1.4558 -1.4558 -1.0805 -1.0805 -0.1149 -0.1149 -0.1010 -0.1010 -0.0421 -0.0421 -0.0157 -0.0157 0.2955 0.2955 0.9607 0.9607 1.0837 1.0837 1.1760 1.1760 1.6341 1.6341 2.2486 2.2486 2.3081 2.3081 2.5934 2.5934 2.6245 2.6245 4.7922 4.7922 8.3338 8.3338 8.8665 8.8665 9.8999 9.8999 10.0783 10.0783 10.6260 10.6261 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 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 0.7369 ( 10497 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6099 -44.6099 -25.5950 -25.5950 -25.5943 -25.5943 -11.6187 -11.6187 -11.1622 -11.1622 -11.1488 -11.1488 -11.0593 -11.0593 -9.3023 -9.3023 -9.2641 -9.2641 -9.0561 -9.0561 -9.0209 -9.0209 -9.0138 -9.0138 -8.9872 -8.9872 -1.6353 -1.6353 -1.4227 -1.4227 -1.0442 -1.0442 -0.2861 -0.2861 -0.2181 -0.2181 -0.0676 -0.0676 -0.0288 -0.0288 0.0805 0.0805 0.7673 0.7673 1.1170 1.1170 1.2092 1.2092 1.6397 1.6397 2.2800 2.2800 2.3014 2.3014 2.5583 2.5583 2.7536 2.7536 4.8187 4.8187 7.8122 7.8122 9.4755 9.4755 10.0981 10.0981 10.4677 10.4677 10.5444 10.5444 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 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 ( 10572 PWs) bands (ev): -80.6031 -80.6031 -49.4652 -49.4652 -45.2712 -45.2712 -44.6091 -44.6091 -25.6032 -25.6032 -25.6032 -25.6032 -11.6569 -11.6569 -11.2604 -11.2604 -11.1797 -11.1797 -11.1684 -11.1684 -9.2397 -9.2397 -9.2337 -9.2337 -8.9916 -8.9916 -8.9903 -8.9903 -8.9555 -8.9555 -8.9302 -8.9302 -1.7220 -1.7220 -1.4083 -1.4083 -1.0105 -1.0105 -0.1933 -0.1933 0.0891 0.0891 0.2477 0.2477 0.3272 0.3272 0.6743 0.6743 0.8512 0.8512 1.0837 1.0837 1.3150 1.3150 1.4982 1.4982 1.8905 1.8905 2.4006 2.4006 2.6687 2.6687 2.7955 2.7955 4.5665 4.5665 8.4545 8.4545 8.5729 8.5729 9.5171 9.5171 9.7059 9.7059 9.7517 9.7517 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 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 0.2456 ( 10538 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6093 -44.6093 -25.6015 -25.6015 -25.6015 -25.6015 -11.6389 -11.6389 -11.2481 -11.2481 -11.1690 -11.1690 -11.1589 -11.1589 -9.2482 -9.2482 -9.2431 -9.2431 -9.0043 -9.0043 -8.9956 -8.9956 -8.9624 -8.9624 -8.9445 -8.9445 -1.7177 -1.7177 -1.3921 -1.3921 -1.0097 -1.0097 -0.1760 -0.1760 0.1030 0.1030 0.1382 0.1382 0.2121 0.2121 0.6519 0.6519 0.7475 0.7475 1.1108 1.1108 1.1955 1.1955 1.4869 1.4869 2.0356 2.0356 2.3902 2.3902 2.6145 2.6145 2.7381 2.7381 4.5853 4.5853 8.5985 8.5985 8.8465 8.8465 9.6690 9.6690 9.9617 9.9617 9.9848 9.9848 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 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 0.4913 ( 10520 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6097 -44.6097 -25.5977 -25.5977 -25.5977 -25.5977 -11.5990 -11.5990 -11.2285 -11.2285 -11.1419 -11.1419 -11.1305 -11.1305 -9.2664 -9.2664 -9.2632 -9.2632 -9.0227 -9.0227 -9.0137 -9.0137 -8.9835 -8.9835 -8.9768 -8.9768 -1.7080 -1.7080 -1.3562 -1.3562 -1.0087 -1.0087 -0.1657 -0.1657 -0.0829 -0.0829 -0.0368 -0.0368 0.1501 0.1501 0.3538 0.3538 0.8379 0.8379 0.9494 0.9494 1.1686 1.1686 1.4596 1.4596 2.2489 2.2489 2.3674 2.3674 2.5834 2.5834 2.6406 2.6406 4.6280 4.6280 8.4855 8.4855 9.3439 9.3439 9.8737 9.8737 10.2553 10.2553 10.5065 10.5065 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 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 0.7369 ( 10506 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6099 -44.6099 -25.5946 -25.5946 -25.5946 -25.5946 -11.5680 -11.5680 -11.2198 -11.2198 -11.1187 -11.1187 -11.0991 -11.0991 -9.2815 -9.2815 -9.2775 -9.2775 -9.0307 -9.0307 -9.0263 -9.0263 -9.0090 -9.0090 -9.0047 -9.0047 -1.7002 -1.7002 -1.3277 -1.3277 -1.0075 -1.0075 -0.3153 -0.3153 -0.2383 -0.2383 -0.0806 -0.0806 0.1445 0.1445 0.1901 0.1901 0.7642 0.7642 0.9205 0.9205 1.2134 1.2134 1.4396 1.4396 2.2605 2.2605 2.3406 2.3406 2.5621 2.5621 2.7659 2.7659 4.6632 4.6632 8.0303 8.0303 9.5881 9.5881 10.2500 10.2500 10.4472 10.4472 10.7573 10.7573 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 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 ( 10536 PWs) bands (ev): -80.6031 -80.6031 -49.4652 -49.4652 -45.2712 -45.2712 -44.6091 -44.6091 -25.6032 -25.6032 -25.6032 -25.6032 -11.6552 -11.6552 -11.2557 -11.2557 -11.1831 -11.1831 -11.1684 -11.1684 -9.2477 -9.2477 -9.2386 -9.2386 -9.0020 -9.0020 -8.9967 -8.9967 -8.9469 -8.9469 -8.9193 -8.9193 -1.7895 -1.7895 -1.2786 -1.2786 -0.9043 -0.9043 0.0116 0.0116 0.0250 0.0250 0.2622 0.2622 0.3431 0.3431 0.6638 0.6638 0.7520 0.7520 0.8514 0.8514 1.2689 1.2689 1.3676 1.3676 1.9052 1.9052 2.4982 2.4982 2.6826 2.6826 2.8156 2.8156 4.3468 4.3468 8.9644 8.9644 8.9812 8.9812 8.9833 8.9833 9.3617 9.3617 9.8619 9.8619 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 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 0.2456 ( 10528 PWs) bands (ev): -80.6030 -80.6030 -49.4652 -49.4652 -45.2712 -45.2712 -44.6093 -44.6093 -25.6015 -25.6015 -25.6015 -25.6015 -11.6289 -11.6289 -11.2328 -11.2328 -11.1846 -11.1846 -11.1701 -11.1701 -9.2513 -9.2513 -9.2438 -9.2438 -9.0043 -9.0043 -9.0006 -9.0006 -8.9623 -8.9623 -8.9407 -8.9407 -1.7851 -1.7851 -1.2663 -1.2663 -0.9216 -0.9216 0.0336 0.0336 0.0417 0.0417 0.1487 0.1487 0.2180 0.2180 0.6600 0.6600 0.7583 0.7583 0.8056 0.8056 1.1585 1.1585 1.3412 1.3412 2.0471 2.0471 2.4732 2.4732 2.6213 2.6213 2.7532 2.7532 4.3715 4.3715 8.9321 8.9321 9.3830 9.3830 9.3854 9.3854 9.5023 9.5023 10.1268 10.1268 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 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 0.4913 ( 10496 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6097 -44.6097 -25.5977 -25.5977 -25.5977 -25.5977 -11.5674 -11.5674 -11.1889 -11.1889 -11.1798 -11.1798 -11.1743 -11.1743 -9.2628 -9.2628 -9.2595 -9.2595 -9.0068 -9.0068 -9.0064 -9.0064 -8.9961 -8.9961 -8.9881 -8.9881 -1.7750 -1.7750 -1.2389 -1.2389 -0.9611 -0.9611 -0.1326 -0.1326 -0.0758 -0.0758 0.1122 0.1122 0.1180 0.1180 0.4086 0.4086 0.8547 0.8547 0.9151 0.9151 0.9359 0.9359 1.2822 1.2822 2.2564 2.2564 2.4118 2.4118 2.5961 2.5961 2.6453 2.6453 4.4284 4.4284 8.6162 8.6162 9.7631 9.7631 10.1937 10.1937 10.1976 10.1976 10.7788 10.7791 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 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 0.7369 ( 10480 PWs) bands (ev): -80.6030 -80.6030 -49.4653 -49.4653 -45.2712 -45.2712 -44.6099 -44.6099 -25.5946 -25.5946 -25.5946 -25.5946 -11.5153 -11.5153 -11.1934 -11.1934 -11.1794 -11.1794 -11.1344 -11.1344 -9.2775 -9.2775 -9.2758 -9.2758 -9.0247 -9.0247 -9.0241 -9.0241 -9.0079 -9.0079 -9.0043 -9.0043 -1.7670 -1.7670 -1.2172 -1.2172 -0.9934 -0.9934 -0.3303 -0.3303 -0.2780 -0.2780 0.1541 0.1541 0.1613 0.1613 0.2253 0.2253 0.7574 0.7574 0.9498 0.9498 1.0188 1.0188 1.2351 1.2351 2.2583 2.2583 2.3574 2.3574 2.5818 2.5818 2.7716 2.7716 4.4759 4.4759 8.1858 8.1858 9.9250 9.9250 10.4699 10.4699 10.4709 10.4709 10.7032 10.7032 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 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 3.6629 ev ! total energy = -516.16398180 Ry Harris-Foulkes estimate = -516.16398180 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -353.32231732 Ry hartree contribution = 194.96930154 Ry xc contribution = -96.90010479 Ry ewald contribution = -260.91086122 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2PdCl4.save init_run : 3.38s CPU 3.59s WALL ( 1 calls) electrons : 94.41s CPU 97.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.73s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 79.42s CPU 80.34s WALL ( 10 calls) sum_band : 13.14s CPU 14.26s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.10s WALL ( 10 calls) newd : 1.79s CPU 2.86s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 504 calls) cegterg : 76.90s CPU 77.73s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.88s WALL ( 240 calls) addusdens : 1.14s CPU 2.13s WALL ( 10 calls) Called by *egterg: h_psi : 51.69s CPU 52.37s WALL ( 1187 calls) s_psi : 2.51s CPU 2.54s WALL ( 1187 calls) g_psi : 0.04s CPU 0.06s WALL ( 923 calls) cdiaghg : 18.92s CPU 19.04s WALL ( 1139 calls) cegterg:over : 2.44s CPU 2.41s WALL ( 923 calls) cegterg:upda : 1.68s CPU 1.67s WALL ( 923 calls) cegterg:last : 0.50s CPU 0.54s WALL ( 240 calls) cdiaghg:chol : 0.71s CPU 0.80s WALL ( 1139 calls) cdiaghg:inve : 0.52s CPU 0.55s WALL ( 1139 calls) cdiaghg:para : 1.21s CPU 1.19s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 46.02s CPU 46.69s WALL ( 1187 calls) h_psi:vnl : 5.61s CPU 5.59s WALL ( 1187 calls) add_vuspsi : 2.98s CPU 2.90s WALL ( 1187 calls) General routines calbec : 3.56s CPU 3.61s WALL ( 1427 calls) fft : 0.36s CPU 0.34s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 52.26s CPU 53.11s WALL ( 234728 calls) interpolate : 0.11s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 34.35s CPU 34.76s WALL ( 235112 calls) PWSCF : 1m45.11s CPU 1m50.17s WALL This run was terminated on: 9:20: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=