Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 46 13 4504 1268 191 Max 109 47 14 4509 1289 194 Sum 3901 1687 475 162195 46115 6939 bravais-lattice index = 14 lattice parameter (alat) = 10.2253 a.u. unit-cell volume = 755.6336 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 10.225307 celldm(2)= 1.000000 celldm(3)= 0.816115 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.816115 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.225317 ) PseudoPot. # 1 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 PseudoPot. # 2 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 Pd 18.00 106.42000 Pd( 1.00) Sr 10.00 87.62000 Sr( 1.00) 24 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 ) ( 1 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 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2450634), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4901268), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2450634), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4901268), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2450634), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4901268), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2450634), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4901268), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2450634), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4901268), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 162195 G-vectors FFT dimensions: ( 75, 75, 64) Smooth grid: 46115 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 334, 120) NL pseudopotentials 0.52 Mb ( 167, 204) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4509) G-vector shells 0.01 Mb ( 1861) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 334, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.75 Mb ( 204, 2, 120) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.99049, renormalised to 100.00000 Starting wfc are 116 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 1.5 total cpu time spent up to now is 15.6 secs total energy = -1367.53509437 Ry Harris-Foulkes estimate = -1367.90832797 Ry estimated scf accuracy < 0.48734028 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 3.7 total cpu time spent up to now is 22.9 secs total energy = -1367.43923625 Ry Harris-Foulkes estimate = -1368.10274773 Ry estimated scf accuracy < 1.77098008 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.4 secs total energy = -1367.77378569 Ry Harris-Foulkes estimate = -1367.79102449 Ry estimated scf accuracy < 0.05161793 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35.1 secs total energy = -1367.77704485 Ry Harris-Foulkes estimate = -1367.78921502 Ry estimated scf accuracy < 0.04498479 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 1.3 total cpu time spent up to now is 39.8 secs total energy = -1367.78286813 Ry Harris-Foulkes estimate = -1367.78293023 Ry estimated scf accuracy < 0.00019853 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.9 total cpu time spent up to now is 47.2 secs total energy = -1367.78295098 Ry Harris-Foulkes estimate = -1367.78295754 Ry estimated scf accuracy < 0.00002186 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 52.6 secs total energy = -1367.78295402 Ry Harris-Foulkes estimate = -1367.78295433 Ry estimated scf accuracy < 0.00000113 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 58.2 secs total energy = -1367.78295415 Ry Harris-Foulkes estimate = -1367.78295418 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 2.7 total cpu time spent up to now is 63.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5781 PWs) bands (ev): -68.6782 -68.6782 -68.6392 -68.6392 -68.6391 -68.6391 -68.4906 -68.4906 -68.4906 -68.4906 -37.5095 -37.5095 -37.4999 -37.4999 -37.4552 -37.4552 -37.3318 -37.3318 -37.2771 -37.2771 -33.1950 -33.1950 -33.1311 -33.1311 -33.0324 -33.0324 -33.0275 -33.0275 -32.9235 -32.9235 -32.8754 -32.8754 -32.8693 -32.8693 -32.8128 -32.8128 -32.7853 -32.7853 -32.7603 -32.7603 -19.0302 -19.0302 -1.8869 -1.8869 -0.7721 -0.7721 -0.7393 -0.7393 8.9472 8.9472 10.3536 10.3536 11.2952 11.2952 11.3247 11.3247 11.3892 11.3892 11.4481 11.4481 11.4800 11.4800 11.8212 11.8212 11.9276 11.9276 12.0137 12.0137 12.4740 12.4740 12.7442 12.7442 12.7802 12.7802 13.2124 13.2124 13.3930 13.3930 13.4482 13.4482 13.6949 13.6949 13.6986 13.6986 14.0445 14.0445 14.2111 14.2111 14.2851 14.2851 14.3530 14.3530 14.5855 14.5855 15.4861 15.4861 15.6106 15.6106 15.7307 15.7307 17.4640 17.4640 17.6881 17.6881 18.1334 18.1334 18.2836 18.2836 18.7431 18.7431 18.8893 18.8893 19.1463 19.1463 21.3794 21.3794 21.4102 21.4102 23.7862 23.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2451 ( 5811 PWs) bands (ev): -68.6767 -68.6767 -68.6392 -68.6392 -68.6392 -68.6392 -68.4921 -68.4921 -68.4906 -68.4906 -37.5104 -37.5104 -37.5001 -37.5001 -37.4434 -37.4434 -37.3328 -37.3328 -37.2881 -37.2881 -33.1999 -33.1999 -33.1080 -33.1080 -33.0410 -33.0410 -33.0276 -33.0276 -32.9395 -32.9395 -32.8693 -32.8693 -32.8512 -32.8512 -32.8156 -32.8156 -32.7957 -32.7957 -32.7635 -32.7635 -19.0290 -19.0290 -1.8955 -1.8955 -0.7710 -0.7710 -0.7637 -0.7637 9.2829 9.2829 10.5885 10.5885 10.7497 10.7497 11.3282 11.3282 11.3412 11.3412 11.5022 11.5022 11.5375 11.5375 11.7819 11.7819 11.8063 11.8063 11.9276 11.9276 12.8142 12.8142 12.9618 12.9618 13.0475 13.0475 13.1148 13.1148 13.3225 13.3225 13.5863 13.5863 14.0362 14.0362 14.0507 14.0507 14.1479 14.1479 14.2720 14.2720 14.2935 14.2935 14.6323 14.6323 14.7351 14.7351 14.9496 14.9496 15.0270 15.0270 15.6883 15.6883 15.9849 15.9849 17.4613 17.4613 17.8684 17.8684 18.0108 18.0108 18.4196 18.4196 18.4989 18.4989 19.9851 19.9851 22.2342 22.2342 22.2503 22.2503 23.9572 23.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4901 ( 5828 PWs) bands (ev): -68.6743 -68.6743 -68.6392 -68.6392 -68.6392 -68.6392 -68.4946 -68.4946 -68.4907 -68.4907 -37.5118 -37.5118 -37.5003 -37.5003 -37.4198 -37.4198 -37.3345 -37.3345 -37.3106 -37.3106 -33.2078 -33.2078 -33.0723 -33.0723 -33.0601 -33.0601 -32.9937 -32.9937 -32.9527 -32.9527 -32.8890 -32.8890 -32.8669 -32.8669 -32.8249 -32.8249 -32.7743 -32.7743 -32.7675 -32.7675 -19.0271 -19.0271 -1.9101 -1.9101 -0.8015 -0.8015 -0.7692 -0.7692 9.9476 9.9476 10.2007 10.2007 11.0089 11.0089 11.0403 11.0403 11.2995 11.2995 11.8932 11.8932 11.9464 11.9464 11.9501 11.9501 11.9943 11.9943 12.1261 12.1261 12.7105 12.7105 12.7921 12.7921 13.0669 13.0669 13.0730 13.0730 13.2117 13.2117 13.6701 13.6701 13.8023 13.8023 13.9277 13.9277 14.0406 14.0406 14.2089 14.2089 14.2997 14.2997 14.6677 14.6677 14.6952 14.6952 14.7232 14.7232 15.3675 15.3675 15.4347 15.4347 15.6830 15.6830 17.2040 17.2040 17.3314 17.3314 17.4392 17.4392 17.9293 17.9293 17.9559 17.9559 21.3022 21.3022 22.8090 22.8090 23.3062 23.3062 23.4141 23.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 5784 PWs) bands (ev): -68.6750 -68.6750 -68.6425 -68.6425 -68.6392 -68.6392 -68.4905 -68.4905 -68.4905 -68.4905 -37.5067 -37.5067 -37.4972 -37.4972 -37.4584 -37.4584 -37.3279 -37.3279 -37.2824 -37.2824 -33.1837 -33.1837 -33.1286 -33.1286 -33.0391 -33.0391 -33.0205 -33.0205 -32.9201 -32.9201 -32.8826 -32.8826 -32.8729 -32.8729 -32.8131 -32.8131 -32.7899 -32.7899 -32.7645 -32.7645 -19.0297 -19.0297 -1.8899 -1.8899 -0.7782 -0.7782 -0.7417 -0.7417 9.2379 9.2379 10.6002 10.6002 11.3289 11.3289 11.4189 11.4189 11.4977 11.4977 11.5090 11.5090 11.6553 11.6553 11.7581 11.7581 11.9534 11.9534 11.9895 11.9895 12.3190 12.3190 12.5494 12.5494 12.6993 12.6993 13.2078 13.2078 13.4532 13.4532 13.5251 13.5251 13.7253 13.7253 13.7766 13.7766 14.0277 14.0277 14.1279 14.1279 14.2361 14.2361 14.2853 14.2853 14.5232 14.5232 14.9818 14.9818 15.1501 15.1501 15.5870 15.5870 15.9142 15.9142 17.6702 17.6702 17.9191 17.9191 18.1935 18.1935 19.4951 19.4951 19.6194 19.6194 20.4416 20.4416 21.2844 21.2844 21.7252 21.7252 23.7803 23.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2451 ( 5803 PWs) bands (ev): -68.6736 -68.6736 -68.6424 -68.6424 -68.6392 -68.6392 -68.4920 -68.4920 -68.4907 -68.4907 -37.5073 -37.5073 -37.4967 -37.4967 -37.4477 -37.4477 -37.3297 -37.3297 -37.2925 -37.2925 -33.1875 -33.1875 -33.1079 -33.1079 -33.0453 -33.0453 -33.0171 -33.0171 -32.9388 -32.9388 -32.8842 -32.8842 -32.8529 -32.8529 -32.8228 -32.8228 -32.7928 -32.7928 -32.7643 -32.7643 -19.0286 -19.0286 -1.8974 -1.8974 -0.7765 -0.7765 -0.7637 -0.7637 9.5531 9.5531 10.7760 10.7760 10.8356 10.8356 11.3988 11.3988 11.4483 11.4483 11.4922 11.4922 11.6180 11.6180 11.8331 11.8331 11.9000 11.9000 12.0837 12.0837 12.6888 12.6888 12.8848 12.8848 12.9498 12.9498 13.1292 13.1292 13.2186 13.2186 13.4354 13.4354 13.8342 13.8342 14.0053 14.0053 14.0870 14.0870 14.2280 14.2280 14.2759 14.2759 14.4011 14.4011 14.6383 14.6383 14.7541 14.7541 14.9007 14.9007 15.3684 15.3684 15.8264 15.8264 16.6685 16.6685 17.7896 17.7896 17.8856 17.8856 19.0833 19.0833 19.5946 19.5946 20.6313 20.6313 21.7267 21.7267 21.9090 21.9090 23.2437 23.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4901 ( 5811 PWs) bands (ev): -68.6714 -68.6714 -68.6421 -68.6421 -68.6392 -68.6392 -68.4943 -68.4943 -68.4910 -68.4910 -37.5082 -37.5082 -37.4958 -37.4958 -37.4264 -37.4264 -37.3326 -37.3326 -37.3129 -37.3129 -33.1935 -33.1935 -33.0742 -33.0742 -33.0559 -33.0559 -32.9907 -32.9907 -32.9546 -32.9546 -32.9041 -32.9041 -32.8673 -32.8673 -32.8309 -32.8309 -32.7736 -32.7736 -32.7666 -32.7666 -19.0267 -19.0267 -1.9103 -1.9103 -0.8005 -0.8005 -0.7712 -0.7712 10.2049 10.2049 10.3193 10.3193 11.0869 11.0869 11.1433 11.1433 11.5282 11.5282 11.7338 11.7338 11.9091 11.9091 12.0151 12.0151 12.1544 12.1544 12.2843 12.2843 12.4567 12.4567 12.7148 12.7148 12.9664 12.9664 13.0856 13.0856 13.2499 13.2499 13.4329 13.4329 13.7684 13.7684 13.8165 13.8165 13.9106 13.9106 14.1773 14.1773 14.2549 14.2549 14.5696 14.5696 14.6297 14.6297 14.9120 14.9120 15.1518 15.1518 15.2458 15.2458 15.5108 15.5108 16.1637 16.1637 17.5554 17.5554 17.8955 17.8955 18.0985 18.0985 18.4264 18.4264 21.4835 21.4835 22.2521 22.2521 22.7635 22.7635 23.2077 23.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9776 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 5792 PWs) bands (ev): -68.6675 -68.6675 -68.6503 -68.6503 -68.6392 -68.6392 -68.4904 -68.4904 -68.4904 -68.4904 -37.5043 -37.5043 -37.4877 -37.4877 -37.4665 -37.4665 -37.3184 -37.3184 -37.2941 -37.2941 -33.1661 -33.1661 -33.1154 -33.1154 -33.0641 -33.0641 -32.9888 -32.9888 -32.9395 -32.9395 -32.8935 -32.8935 -32.8660 -32.8660 -32.8205 -32.8205 -32.7931 -32.7931 -32.7715 -32.7715 -19.0290 -19.0290 -1.8945 -1.8945 -0.7886 -0.7886 -0.7445 -0.7445 9.9001 9.9001 11.1023 11.1023 11.3281 11.3281 11.3415 11.3415 11.5364 11.5364 11.7170 11.7170 11.7956 11.7956 11.8377 11.8377 11.8728 11.8728 12.1178 12.1178 12.2963 12.2963 12.4677 12.4677 12.5396 12.5396 13.1752 13.1752 13.4647 13.4647 13.6809 13.6809 13.7448 13.7448 13.8654 13.8654 13.8755 13.8755 13.9934 13.9934 14.0743 14.0743 14.1680 14.1680 14.2478 14.2478 14.3251 14.3251 14.3881 14.3881 14.7214 14.7214 15.5833 15.5833 16.9381 16.9381 17.8944 17.8944 18.7828 18.7828 19.7073 19.7073 20.0541 20.0541 21.1251 21.1251 22.3614 22.3614 22.4243 22.4243 23.4818 23.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2451 ( 5770 PWs) bands (ev): -68.6664 -68.6664 -68.6498 -68.6498 -68.6391 -68.6391 -68.4916 -68.4916 -68.4909 -68.4909 -37.5048 -37.5048 -37.4849 -37.4849 -37.4582 -37.4582 -37.3221 -37.3221 -37.3023 -37.3023 -33.1645 -33.1645 -33.1062 -33.1062 -33.0565 -33.0565 -32.9877 -32.9877 -32.9460 -32.9460 -32.9132 -32.9132 -32.8549 -32.8549 -32.8334 -32.8334 -32.7885 -32.7885 -32.7663 -32.7663 -19.0279 -19.0279 -1.9003 -1.9003 -0.7854 -0.7854 -0.7635 -0.7635 10.1219 10.1219 10.7568 10.7568 11.3308 11.3308 11.4682 11.4682 11.5410 11.5410 11.6785 11.6785 11.8832 11.8832 11.9940 11.9940 12.1848 12.1848 12.3130 12.3130 12.4078 12.4078 12.6020 12.6020 12.7225 12.7225 12.9190 12.9190 13.1522 13.1522 13.4140 13.4140 13.5366 13.5366 13.7483 13.7483 13.8450 13.8450 13.8957 13.8957 14.1871 14.1871 14.2522 14.2522 14.3291 14.3291 14.4354 14.4354 14.6708 14.6708 14.9693 14.9693 15.2185 15.2185 17.3450 17.3450 17.7307 17.7307 17.8941 17.8941 19.3997 19.3997 19.9633 19.9633 20.8389 20.8389 20.9747 20.9747 22.3792 22.3792 23.5182 23.5182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4901 ( 5782 PWs) bands (ev): -68.6645 -68.6645 -68.6490 -68.6490 -68.6391 -68.6391 -68.4935 -68.4935 -68.4917 -68.4917 -37.5056 -37.5056 -37.4801 -37.4801 -37.4425 -37.4425 -37.3283 -37.3283 -37.3179 -37.3179 -33.1640 -33.1640 -33.0855 -33.0855 -33.0450 -33.0450 -32.9794 -32.9794 -32.9589 -32.9589 -32.9353 -32.9353 -32.8698 -32.8698 -32.8394 -32.8394 -32.7727 -32.7727 -32.7652 -32.7652 -19.0261 -19.0261 -1.9104 -1.9104 -0.7997 -0.7997 -0.7735 -0.7735 10.5816 10.5816 10.6531 10.6531 11.2696 11.2696 11.4043 11.4043 11.5862 11.5862 11.7313 11.7313 11.8798 11.8798 12.1560 12.1560 12.2814 12.2814 12.4075 12.4075 12.5806 12.5806 12.7025 12.7025 12.7732 12.7732 12.9899 12.9899 13.0466 13.0466 13.2262 13.2262 13.4860 13.4860 13.6420 13.6420 13.7172 13.7172 14.0543 14.0543 14.2183 14.2183 14.3196 14.3196 14.3871 14.3871 14.5072 14.5072 14.7050 14.7050 15.3563 15.3563 15.5277 15.5277 15.9560 15.9560 17.3521 17.3521 18.1895 18.1895 18.3615 18.3615 19.1630 19.1630 20.9159 20.9159 21.1933 21.1933 22.0206 22.0206 22.6891 22.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 5797 PWs) bands (ev): -68.6694 -68.6694 -68.6484 -68.6484 -68.6392 -68.6392 -68.4905 -68.4905 -68.4904 -68.4904 -37.5045 -37.5045 -37.4904 -37.4904 -37.4644 -37.4644 -37.3208 -37.3208 -37.2913 -37.2913 -33.1694 -33.1694 -33.1194 -33.1194 -33.0564 -33.0564 -33.0013 -33.0013 -32.9289 -32.9289 -32.8931 -32.8931 -32.8670 -32.8670 -32.8190 -32.8190 -32.7925 -32.7925 -32.7706 -32.7706 -19.0291 -19.0291 -1.8936 -1.8936 -0.7859 -0.7859 -0.7447 -0.7447 9.7406 9.7406 10.9933 10.9933 11.3967 11.3967 11.4376 11.4376 11.4678 11.4678 11.5536 11.5536 11.7589 11.7589 11.8122 11.8122 11.9909 11.9909 12.0513 12.0513 12.1959 12.1959 12.4718 12.4718 12.6818 12.6818 13.2235 13.2235 13.4278 13.4278 13.5936 13.5936 13.7411 13.7411 13.8511 13.8511 13.9710 13.9710 14.0336 14.0336 14.1187 14.1187 14.1409 14.1409 14.3222 14.3222 14.4616 14.4616 14.5047 14.5047 15.3076 15.3076 15.5800 15.5800 16.2080 16.2080 18.6154 18.6154 18.7454 18.7454 19.3887 19.3887 20.0677 20.0677 20.8512 20.8512 22.1017 22.1017 22.5355 22.5355 23.4501 23.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3188 0.3188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2451 ( 5797 PWs) bands (ev): -68.6682 -68.6682 -68.6480 -68.6480 -68.6392 -68.6392 -68.4917 -68.4917 -68.4908 -68.4908 -37.5050 -37.5050 -37.4881 -37.4881 -37.4555 -37.4555 -37.3240 -37.3240 -37.3000 -37.3000 -33.1692 -33.1692 -33.1065 -33.1065 -33.0536 -33.0536 -32.9981 -32.9981 -32.9408 -32.9408 -32.9068 -32.9068 -32.8536 -32.8536 -32.8327 -32.8327 -32.7893 -32.7893 -32.7659 -32.7659 -19.0280 -19.0280 -1.8997 -1.8997 -0.7826 -0.7826 -0.7647 -0.7647 10.0024 10.0024 10.7856 10.7856 11.1867 11.1867 11.3721 11.3721 11.5809 11.5809 11.6242 11.6242 11.8326 11.8326 11.9909 11.9909 12.0131 12.0131 12.2330 12.2330 12.5654 12.5654 12.7284 12.7284 12.7927 12.7927 12.9155 12.9155 13.0904 13.0904 13.4659 13.4659 13.6565 13.6565 13.7481 13.7481 13.8450 13.8450 14.0523 14.0523 14.1622 14.1622 14.3034 14.3034 14.3484 14.3484 14.6755 14.6755 14.8161 14.8161 15.2006 15.2006 15.2912 15.2912 16.3535 16.3535 17.5497 17.5497 18.7033 18.7033 19.2852 19.2852 20.1045 20.1045 20.5152 20.5152 21.6715 21.6715 21.8230 21.8230 23.7339 23.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.6087 0.6087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.4901 ( 5753 PWs) bands (ev): -68.6662 -68.6662 -68.6473 -68.6473 -68.6391 -68.6391 -68.4936 -68.4936 -68.4915 -68.4915 -37.5058 -37.5058 -37.4844 -37.4844 -37.4384 -37.4384 -37.3294 -37.3294 -37.3166 -37.3166 -33.1701 -33.1701 -33.0840 -33.0840 -33.0464 -33.0464 -32.9832 -32.9832 -32.9578 -32.9578 -32.9272 -32.9272 -32.8684 -32.8684 -32.8391 -32.8391 -32.7728 -32.7728 -32.7654 -32.7654 -19.0262 -19.0262 -1.9103 -1.9103 -0.7993 -0.7993 -0.7736 -0.7736 10.5270 10.5270 10.6182 10.6182 11.2276 11.2276 11.2763 11.2763 11.6074 11.6074 11.7578 11.7578 11.8212 11.8212 12.0433 12.0433 12.2573 12.2573 12.3209 12.3209 12.5285 12.5285 12.6885 12.6885 12.8296 12.8296 13.0101 13.0101 13.2237 13.2237 13.2821 13.2821 13.5316 13.5316 13.6930 13.6930 13.7953 13.7953 14.0582 14.0582 14.1996 14.1996 14.4318 14.4318 14.5329 14.5329 14.6161 14.6161 15.0960 15.0960 15.1606 15.1606 15.5877 15.5877 15.7217 15.7217 17.3085 17.3085 17.7354 17.7354 18.3251 18.3251 19.4093 19.4093 21.0110 21.0110 21.7206 21.7206 21.8465 21.8465 22.8358 22.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5790 PWs) bands (ev): -68.6629 -68.6629 -68.6549 -68.6549 -68.6392 -68.6392 -68.4904 -68.4904 -68.4904 -68.4904 -37.5036 -37.5036 -37.4819 -37.4819 -37.4717 -37.4717 -37.3122 -37.3122 -37.3010 -37.3010 -33.1624 -33.1624 -33.1015 -33.1015 -33.0767 -33.0767 -32.9784 -32.9784 -32.9529 -32.9529 -32.8942 -32.8942 -32.8574 -32.8574 -32.8299 -32.8299 -32.7905 -32.7905 -32.7758 -32.7758 -19.0287 -19.0287 -1.8958 -1.8958 -0.7902 -0.7902 -0.7468 -0.7468 10.2983 10.2983 10.9630 10.9630 11.3162 11.3162 11.4413 11.4413 11.4514 11.4514 11.7140 11.7140 11.7396 11.7396 11.8273 11.8273 11.9262 11.9262 12.0622 12.0622 12.5049 12.5049 12.6373 12.6373 12.7097 12.7097 13.1254 13.1254 13.3731 13.3731 13.4519 13.4519 13.6623 13.6623 13.7284 13.7284 13.9232 13.9232 13.9452 13.9452 14.0614 14.0614 14.1114 14.1114 14.1637 14.1637 14.2901 14.2901 14.5379 14.5379 14.6348 14.6348 15.5779 15.5779 15.7828 15.7828 18.6037 18.6037 19.2191 19.2191 19.6401 19.6401 19.9330 19.9330 20.3652 20.3652 23.1459 23.1459 23.3921 23.3921 23.4669 23.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2451 ( 5752 PWs) bands (ev): -68.6619 -68.6619 -68.6542 -68.6542 -68.6391 -68.6391 -68.4913 -68.4913 -68.4910 -68.4910 -37.5041 -37.5041 -37.4777 -37.4777 -37.4649 -37.4649 -37.3171 -37.3171 -37.3079 -37.3079 -33.1565 -33.1565 -33.1034 -33.1034 -33.0618 -33.0618 -32.9756 -32.9756 -32.9547 -32.9547 -32.9189 -32.9189 -32.8524 -32.8524 -32.8408 -32.8408 -32.7870 -32.7870 -32.7673 -32.7673 -19.0277 -19.0277 -1.9011 -1.9011 -0.7855 -0.7855 -0.7659 -0.7659 10.4291 10.4291 10.7307 10.7307 11.3640 11.3640 11.4218 11.4218 11.5547 11.5547 11.7878 11.7878 12.0498 12.0498 12.1145 12.1145 12.2087 12.2087 12.2579 12.2579 12.4204 12.4204 12.4971 12.4971 12.6249 12.6249 12.9911 12.9911 13.0842 13.0842 13.2513 13.2513 13.2953 13.2953 13.6115 13.6115 13.7977 13.7977 14.0447 14.0447 14.1297 14.1297 14.2744 14.2744 14.4274 14.4274 14.5212 14.5212 14.6435 14.6435 14.8443 14.8443 15.2292 15.2292 16.0219 16.0219 18.2688 18.2688 18.5907 18.5907 19.4318 19.4318 19.7628 19.7628 20.2187 20.2187 21.6380 21.6380 22.4632 22.4632 23.3912 23.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4901 ( 5797 PWs) bands (ev): -68.6604 -68.6604 -68.6531 -68.6531 -68.6392 -68.6392 -68.4930 -68.4930 -68.4922 -68.4922 -37.5049 -37.5049 -37.4702 -37.4702 -37.4524 -37.4524 -37.3256 -37.3256 -37.3208 -37.3208 -33.1489 -33.1489 -33.0976 -33.0976 -33.0393 -33.0393 -32.9699 -32.9699 -32.9611 -32.9611 -32.9489 -32.9489 -32.8690 -32.8690 -32.8447 -32.8447 -32.7723 -32.7723 -32.7647 -32.7647 -19.0260 -19.0260 -1.9103 -1.9103 -0.7982 -0.7982 -0.7752 -0.7752 10.7588 10.7588 10.8656 10.8656 11.3042 11.3042 11.5178 11.5178 11.5811 11.5811 11.7483 11.7483 11.7773 11.7773 11.9732 11.9732 12.1138 12.1138 12.3868 12.3868 12.4480 12.4480 12.6643 12.6643 12.8843 12.8843 12.9945 12.9945 13.1345 13.1345 13.3112 13.3112 13.4438 13.4438 13.6475 13.6475 13.7666 13.7666 14.1130 14.1130 14.2377 14.2377 14.2650 14.2650 14.3732 14.3732 14.5087 14.5087 14.8241 14.8241 15.0646 15.0646 15.2230 15.2230 16.5305 16.5305 16.8122 16.8122 17.3960 17.3960 18.4564 18.4564 20.0520 20.0520 20.7718 20.7718 21.1339 21.1339 21.9243 21.9243 22.1992 22.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.2972 ev ! total energy = -1367.78295417 Ry Harris-Foulkes estimate = -1367.78295417 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -642.51990237 Ry hartree contribution = 372.73050488 Ry xc contribution = -172.72630065 Ry ewald contribution = -925.26700774 Ry smearing contrib. (-TS) = -0.00024828 Ry convergence has been achieved in 9 iterations Writing output data file SrPd5.save init_run : 1.90s CPU 2.04s WALL ( 1 calls) electrons : 56.66s CPU 59.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.42s CPU 1.47s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 47.02s CPU 48.44s WALL ( 10 calls) sum_band : 8.17s CPU 8.99s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.07s WALL ( 10 calls) newd : 1.44s CPU 2.22s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 315 calls) cegterg : 45.06s CPU 46.29s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.12s WALL ( 150 calls) addusdens : 0.86s CPU 1.61s WALL ( 10 calls) Called by *egterg: h_psi : 28.19s CPU 28.66s WALL ( 600 calls) s_psi : 2.10s CPU 2.14s WALL ( 600 calls) g_psi : 0.05s CPU 0.05s WALL ( 435 calls) cdiaghg : 11.20s CPU 11.40s WALL ( 570 calls) cegterg:over : 1.74s CPU 1.72s WALL ( 435 calls) cegterg:upda : 1.32s CPU 1.31s WALL ( 435 calls) cegterg:last : 0.55s CPU 0.57s WALL ( 150 calls) cdiaghg:chol : 0.66s CPU 0.70s WALL ( 570 calls) cdiaghg:inve : 0.51s CPU 0.50s WALL ( 570 calls) cdiaghg:para : 0.95s CPU 0.94s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 23.91s CPU 24.24s WALL ( 600 calls) h_psi:vnl : 4.18s CPU 4.34s WALL ( 600 calls) add_vuspsi : 2.34s CPU 2.39s WALL ( 600 calls) General routines calbec : 2.61s CPU 2.71s WALL ( 750 calls) fft : 0.16s CPU 0.17s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 26.65s CPU 27.02s WALL ( 215160 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 7.96s CPU 8.27s WALL ( 215544 calls) PWSCF : 1m 2.11s CPU 1m 6.77s WALL This run was terminated on: 21: 6:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=