Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:53 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 110 47 13 7814 2216 333 Max 111 48 14 7823 2246 342 Sum 3975 1719 487 281397 80151 12083 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 1309.5660 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 7.351034 celldm(2)= 1.694087 celldm(3)= 1.946015 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 1.694087 0.000000 ) a(3) = ( 0.000000 0.000000 1.946015 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590288 -0.000000 ) b(3) = ( 0.000000 0.000000 0.513871 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pd 18.00 106.42000 Pd( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8470437 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9730077 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8470437 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9730077 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8470437 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9730077 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8470437 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9730077 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1712902), wk = 0.0370370 k( 3) = ( 0.0000000 0.1967628 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1967628 0.1712902), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1712902), wk = 0.0740741 k( 7) = ( 0.1666667 0.1967628 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1967628 0.1712902), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1712902), wk = 0.0740741 k( 11) = ( 0.3333333 0.1967628 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1967628 0.1712902), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1712902), wk = 0.0370370 k( 15) = ( -0.5000000 0.1967628 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1967628 0.1712902), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 281397 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 80151 G-vectors FFT dimensions: ( 36, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 578, 124) NL pseudopotentials 1.48 Mb ( 289, 336) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7816) G-vector shells 0.03 Mb ( 3910) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 578, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.27 Mb ( 336, 2, 124) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 103.98761, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.8 total cpu time spent up to now is 21.9 secs total energy = -1123.26702097 Ry Harris-Foulkes estimate = -1123.81570413 Ry estimated scf accuracy < 0.70078534 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 4.7 total cpu time spent up to now is 35.2 secs total energy = -1122.39455923 Ry Harris-Foulkes estimate = -1124.65264414 Ry estimated scf accuracy < 8.83840792 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.9 total cpu time spent up to now is 47.1 secs total energy = -1123.65068814 Ry Harris-Foulkes estimate = -1123.68734497 Ry estimated scf accuracy < 0.14005108 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 54.6 secs total energy = -1123.66096362 Ry Harris-Foulkes estimate = -1123.66625320 Ry estimated scf accuracy < 0.01732761 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 3.9 total cpu time spent up to now is 64.4 secs total energy = -1123.66424175 Ry Harris-Foulkes estimate = -1123.66435712 Ry estimated scf accuracy < 0.00024297 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 5.6 total cpu time spent up to now is 78.9 secs total energy = -1123.66443200 Ry Harris-Foulkes estimate = -1123.66446199 Ry estimated scf accuracy < 0.00007701 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.1 secs total energy = -1123.66444240 Ry Harris-Foulkes estimate = -1123.66444334 Ry estimated scf accuracy < 0.00000316 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 3.8 total cpu time spent up to now is 97.2 secs total energy = -1123.66444319 Ry Harris-Foulkes estimate = -1123.66444329 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 2.1 total cpu time spent up to now is 105.8 secs total energy = -1123.66444324 Ry Harris-Foulkes estimate = -1123.66444324 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 116.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9989 PWs) bands (ev): -71.7470 -71.7470 -71.7469 -71.7469 -71.7381 -71.7381 -71.7381 -71.7381 -40.5729 -40.5729 -40.5727 -40.5727 -40.5465 -40.5465 -40.5461 -40.5461 -36.1310 -36.1310 -36.1310 -36.1310 -36.1104 -36.1104 -36.1093 -36.1093 -36.0815 -36.0815 -36.0810 -36.0810 -36.0283 -36.0283 -36.0278 -36.0278 3.1468 3.1468 4.7521 4.7521 4.9937 4.9937 5.0582 5.0582 7.7853 7.7853 7.9928 7.9928 8.1684 8.1684 8.2197 8.2197 8.3297 8.3297 8.4219 8.4219 8.5612 8.5612 8.6333 8.6333 8.7990 8.7990 8.8771 8.8771 9.0329 9.0329 9.2547 9.2547 9.5211 9.5211 9.6097 9.6097 9.8441 9.8441 9.8454 9.8454 10.0246 10.0246 10.0969 10.0969 10.3174 10.3174 10.5193 10.5193 10.6385 10.6385 10.8030 10.8030 11.2421 11.2421 11.6510 11.6510 11.8518 11.8518 12.4430 12.4430 12.5220 12.5220 12.8586 12.8586 12.8780 12.8780 13.0429 13.0429 13.1433 13.1433 13.1494 13.1494 14.0374 14.0374 14.3788 14.3788 14.6328 14.6328 14.8556 14.8556 14.8705 14.8705 14.9041 14.9041 15.1102 15.1102 16.0709 16.0709 16.0827 16.0827 16.1934 16.1934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1713 ( 10003 PWs) bands (ev): -71.7470 -71.7470 -71.7469 -71.7469 -71.7381 -71.7381 -71.7381 -71.7381 -40.5729 -40.5729 -40.5728 -40.5728 -40.5464 -40.5464 -40.5462 -40.5462 -36.1310 -36.1310 -36.1310 -36.1310 -36.1101 -36.1101 -36.1096 -36.1096 -36.0814 -36.0814 -36.0811 -36.0811 -36.0282 -36.0282 -36.0279 -36.0279 3.4292 3.4292 4.1448 4.1448 5.1031 5.1031 5.1393 5.1393 7.9580 7.9580 7.9793 7.9793 8.1132 8.1132 8.2048 8.2048 8.3322 8.3322 8.4573 8.4573 8.5564 8.5564 8.7173 8.7173 8.7395 8.7395 8.9606 8.9606 9.1159 9.1159 9.4419 9.4419 9.4752 9.4752 9.4926 9.4926 9.6079 9.6079 9.8613 9.8613 10.1747 10.1747 10.3007 10.3007 10.4132 10.4132 10.4905 10.4905 10.6737 10.6737 10.8161 10.8161 10.9466 10.9466 11.5046 11.5046 11.6042 11.6042 12.3581 12.3581 12.7106 12.7106 12.8323 12.8323 12.8968 12.8968 13.0017 13.0017 13.1276 13.1276 13.4263 13.4263 13.5719 13.5719 14.2212 14.2212 14.2737 14.2737 15.0579 15.0579 15.1260 15.1260 15.1726 15.1726 15.4362 15.4362 15.6330 15.6330 15.8614 15.8614 15.9577 15.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968-0.0000 ( 9984 PWs) bands (ev): -71.7470 -71.7470 -71.7469 -71.7469 -71.7381 -71.7381 -71.7381 -71.7381 -40.5729 -40.5729 -40.5728 -40.5728 -40.5464 -40.5464 -40.5462 -40.5462 -36.1310 -36.1310 -36.1310 -36.1310 -36.1101 -36.1101 -36.1096 -36.1096 -36.0814 -36.0814 -36.0811 -36.0811 -36.0282 -36.0282 -36.0279 -36.0279 3.5197 3.5197 4.4207 4.4207 4.8714 4.8714 5.0301 5.0301 7.5983 7.5983 7.6652 7.6652 8.0282 8.0282 8.2433 8.2433 8.2804 8.2804 8.4532 8.4532 8.5344 8.5344 8.5856 8.5856 8.9546 8.9546 9.0117 9.0117 9.1066 9.1066 9.2224 9.2224 9.4386 9.4386 9.5866 9.5866 10.0227 10.0227 10.0762 10.0762 10.2424 10.2424 10.3141 10.3141 10.3829 10.3829 10.5144 10.5144 10.7054 10.7054 10.7704 10.7704 11.0851 11.0851 11.9679 11.9679 11.9920 11.9920 12.2015 12.2015 12.3730 12.3730 12.6899 12.6899 12.7379 12.7379 12.9482 12.9482 13.2384 13.2384 13.4791 13.4791 13.9107 13.9107 14.3179 14.3179 14.3693 14.3693 14.5751 14.5751 14.7819 14.7819 15.5131 15.5131 15.9061 15.9061 16.0960 16.0960 16.2865 16.2865 16.3367 16.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 0.1713 ( 9981 PWs) bands (ev): -71.7470 -71.7470 -71.7469 -71.7469 -71.7381 -71.7381 -71.7381 -71.7381 -40.5728 -40.5728 -40.5728 -40.5728 -40.5463 -40.5463 -40.5462 -40.5462 -36.1310 -36.1310 -36.1310 -36.1310 -36.1100 -36.1100 -36.1097 -36.1097 -36.0813 -36.0813 -36.0812 -36.0812 -36.0281 -36.0281 -36.0280 -36.0280 3.7709 3.7709 4.3460 4.3460 4.6644 4.6644 4.9330 4.9330 7.6613 7.6613 7.7497 7.7497 7.8746 7.8746 8.0369 8.0369 8.3690 8.3690 8.4606 8.4606 8.5906 8.5906 8.6347 8.6347 8.8811 8.8811 8.9347 8.9347 9.3265 9.3265 9.4196 9.4196 9.5180 9.5180 9.6156 9.6156 9.7782 9.7782 10.0002 10.0002 10.1175 10.1175 10.2393 10.2393 10.5028 10.5028 10.6660 10.6660 10.8386 10.8386 11.0935 11.0935 11.2726 11.2726 11.5447 11.5447 11.9274 11.9274 12.2762 12.2762 12.3616 12.3616 12.4561 12.4561 12.8443 12.8443 13.1050 13.1050 13.2581 13.2581 13.2842 13.2842 13.5965 13.5965 13.7535 13.7535 14.6598 14.6598 15.0680 15.0680 15.1257 15.1257 15.1974 15.1974 15.9424 15.9424 15.9873 15.9873 16.1247 16.1247 16.1791 16.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 10002 PWs) bands (ev): -71.7464 -71.7464 -71.7463 -71.7463 -71.7387 -71.7387 -71.7387 -71.7387 -40.5713 -40.5713 -40.5712 -40.5712 -40.5484 -40.5484 -40.5481 -40.5481 -36.1310 -36.1310 -36.1309 -36.1309 -36.1142 -36.1142 -36.1134 -36.1134 -36.0757 -36.0757 -36.0754 -36.0754 -36.0312 -36.0312 -36.0308 -36.0308 3.4262 3.4262 4.8920 4.8920 5.0463 5.0463 5.0648 5.0648 7.8720 7.8720 8.0189 8.0189 8.2556 8.2556 8.2948 8.2948 8.4359 8.4359 8.5168 8.5168 8.5769 8.5769 8.7619 8.7619 8.8532 8.8532 9.0097 9.0097 9.1316 9.1316 9.2626 9.2626 9.3290 9.3290 9.6124 9.6124 9.7573 9.7573 9.8678 9.8678 9.9636 9.9636 10.1582 10.1582 10.2913 10.2913 10.5111 10.5111 10.6292 10.6292 10.6555 10.6555 11.0659 11.0659 11.6282 11.6282 11.9363 11.9363 12.0748 12.0748 12.1498 12.1498 12.6388 12.6388 12.6912 12.6912 12.8571 12.8571 12.8766 12.8766 12.9760 12.9760 14.2537 14.2537 14.2799 14.2799 14.4654 14.4654 14.7519 14.7519 14.7579 14.7579 15.2835 15.2835 15.6041 15.6041 15.6395 15.6395 15.9625 15.9625 16.3155 16.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1713 ( 10033 PWs) bands (ev): -71.7464 -71.7464 -71.7464 -71.7464 -71.7387 -71.7387 -71.7387 -71.7387 -40.5713 -40.5713 -40.5712 -40.5712 -40.5483 -40.5483 -40.5482 -40.5482 -36.1310 -36.1310 -36.1309 -36.1309 -36.1140 -36.1140 -36.1136 -36.1136 -36.0756 -36.0756 -36.0755 -36.0755 -36.0311 -36.0311 -36.0308 -36.0308 3.6888 3.6888 4.3423 4.3423 5.1149 5.1149 5.1724 5.1724 7.9777 7.9777 8.1089 8.1089 8.2132 8.2132 8.2943 8.2943 8.3352 8.3352 8.5294 8.5294 8.6768 8.6768 8.8224 8.8224 8.8614 8.8614 9.0024 9.0024 9.1844 9.1844 9.3065 9.3065 9.3716 9.3716 9.4681 9.4681 9.5825 9.5825 9.8005 9.8005 10.0427 10.0427 10.1790 10.1790 10.3033 10.3033 10.4122 10.4122 10.8096 10.8096 10.9220 10.9220 11.2233 11.2233 11.3938 11.3938 11.4209 11.4209 12.1840 12.1840 12.2279 12.2279 12.5012 12.5012 12.6733 12.6733 12.8430 12.8430 12.9740 12.9740 13.0523 13.0523 13.8776 13.8776 13.9296 13.9296 14.8453 14.8453 14.9734 14.9734 15.0727 15.0727 15.2947 15.2947 15.3752 15.3752 15.7788 15.7788 15.9517 15.9517 16.0045 16.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1968-0.0000 ( 10044 PWs) bands (ev): -71.7464 -71.7464 -71.7464 -71.7464 -71.7387 -71.7387 -71.7387 -71.7387 -40.5713 -40.5713 -40.5712 -40.5712 -40.5483 -40.5483 -40.5482 -40.5482 -36.1311 -36.1311 -36.1308 -36.1308 -36.1140 -36.1140 -36.1136 -36.1136 -36.0756 -36.0756 -36.0754 -36.0754 -36.0311 -36.0311 -36.0309 -36.0309 3.7651 3.7651 4.5517 4.5517 4.9788 4.9788 5.0840 5.0840 7.7877 7.7877 7.8384 7.8384 7.9163 7.9163 8.1862 8.1862 8.4211 8.4211 8.5171 8.5171 8.7381 8.7381 8.7888 8.7888 8.9726 8.9726 9.0537 9.0537 9.1422 9.1422 9.1776 9.1776 9.4519 9.4519 9.5616 9.5616 9.8396 9.8396 9.9374 9.9374 10.0167 10.0167 10.1607 10.1607 10.3564 10.3564 10.4231 10.4231 10.7092 10.7092 10.7948 10.7948 11.1675 11.1675 11.6108 11.6108 11.9361 11.9361 12.1540 12.1540 12.2984 12.2984 12.5342 12.5342 12.6850 12.6850 12.8632 12.8632 13.1189 13.1189 13.1579 13.1579 13.8473 13.8473 13.9544 13.9544 14.5133 14.5133 14.5463 14.5463 14.9984 14.9984 15.5842 15.5842 15.7390 15.7390 15.8639 15.8639 16.1433 16.1434 16.7470 16.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1968 0.1713 ( 10014 PWs) bands (ev): -71.7464 -71.7464 -71.7463 -71.7463 -71.7387 -71.7387 -71.7387 -71.7387 -40.5713 -40.5713 -40.5712 -40.5712 -40.5483 -40.5483 -40.5482 -40.5482 -36.1310 -36.1310 -36.1309 -36.1309 -36.1139 -36.1139 -36.1137 -36.1137 -36.0756 -36.0756 -36.0755 -36.0755 -36.0311 -36.0311 -36.0309 -36.0309 3.9944 3.9944 4.5014 4.5014 4.7816 4.7816 5.0070 5.0070 7.8054 7.8054 7.8882 7.8882 8.0018 8.0018 8.0543 8.0543 8.4154 8.4154 8.5395 8.5395 8.6603 8.6603 8.7861 8.7861 8.8929 8.8929 8.9660 8.9660 9.3119 9.3119 9.3840 9.3840 9.5117 9.5117 9.5745 9.5745 9.7415 9.7415 9.8227 9.8227 10.0136 10.0136 10.0603 10.0603 10.3760 10.3760 10.5135 10.5135 10.8554 10.8554 11.0019 11.0019 11.2618 11.2618 11.3761 11.3761 11.6271 11.6271 12.0032 12.0032 12.3036 12.3036 12.4774 12.4774 12.8311 12.8311 12.9336 12.9336 13.1802 13.1802 13.4359 13.4359 13.8806 13.8806 14.1052 14.1052 14.3507 14.3507 14.5542 14.5542 15.0889 15.0889 15.2834 15.2834 15.4952 15.4952 15.5744 15.5744 16.3456 16.3456 16.4837 16.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 10042 PWs) bands (ev): -71.7447 -71.7447 -71.7447 -71.7447 -71.7403 -71.7403 -71.7403 -71.7403 -40.5668 -40.5668 -40.5667 -40.5667 -40.5536 -40.5536 -40.5534 -40.5534 -36.1301 -36.1301 -36.1299 -36.1299 -36.1210 -36.1210 -36.1206 -36.1206 -36.0637 -36.0637 -36.0636 -36.0636 -36.0391 -36.0391 -36.0390 -36.0390 4.1660 4.1660 5.0713 5.0713 5.1033 5.1033 5.1431 5.1431 7.8761 7.8761 8.0133 8.0133 8.3305 8.3305 8.4394 8.4394 8.5562 8.5562 8.7487 8.7487 8.8509 8.8509 8.9098 8.9098 8.9414 8.9414 9.1679 9.1679 9.2542 9.2542 9.2947 9.2947 9.4091 9.4091 9.5551 9.5551 9.7706 9.7706 10.0189 10.0189 10.0709 10.0709 10.1612 10.1612 10.2472 10.2472 10.3081 10.3081 10.5180 10.5180 10.8063 10.8063 10.9121 10.9121 11.0056 11.0056 11.2324 11.2324 11.7025 11.7025 11.7371 11.7371 11.8829 11.8829 12.2059 12.2059 12.6583 12.6583 12.8960 12.8960 13.0576 13.0576 14.2057 14.2057 14.2327 14.2327 14.5779 14.5779 14.7478 14.7478 15.0782 15.0782 15.2299 15.2299 15.3110 15.3110 15.3791 15.3791 16.2732 16.2732 16.3728 16.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1713 ( 10018 PWs) bands (ev): -71.7447 -71.7447 -71.7447 -71.7447 -71.7403 -71.7403 -71.7403 -71.7403 -40.5668 -40.5668 -40.5667 -40.5667 -40.5535 -40.5535 -40.5534 -40.5534 -36.1300 -36.1300 -36.1299 -36.1299 -36.1209 -36.1209 -36.1207 -36.1207 -36.0637 -36.0637 -36.0636 -36.0636 -36.0391 -36.0391 -36.0390 -36.0390 4.3603 4.3603 4.7957 4.7957 5.1210 5.1210 5.1925 5.1925 7.8703 7.8703 7.9904 7.9904 8.4293 8.4293 8.4952 8.4952 8.5812 8.5812 8.6222 8.6222 8.6925 8.6925 8.8383 8.8383 8.9996 8.9996 9.1420 9.1420 9.2422 9.2422 9.2989 9.2989 9.3834 9.3834 9.4824 9.4824 9.6841 9.6841 9.8002 9.8002 10.1162 10.1162 10.1692 10.1692 10.3607 10.3607 10.4384 10.4384 10.7381 10.7381 10.8858 10.8858 10.9736 10.9736 11.2639 11.2639 11.3748 11.3748 11.4757 11.4757 11.7300 11.7300 12.1823 12.1823 12.2788 12.2788 12.3488 12.3488 12.8467 12.8467 12.8842 12.8842 13.6815 13.6815 14.0106 14.0106 14.5968 14.5968 14.7957 14.7957 15.2471 15.2471 15.4804 15.4804 15.5488 15.5488 15.8390 15.8390 16.1419 16.1419 16.2130 16.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1968-0.0000 ( 10042 PWs) bands (ev): -71.7447 -71.7447 -71.7447 -71.7447 -71.7403 -71.7403 -71.7403 -71.7403 -40.5668 -40.5668 -40.5667 -40.5667 -40.5535 -40.5535 -40.5534 -40.5534 -36.1301 -36.1301 -36.1299 -36.1299 -36.1209 -36.1209 -36.1207 -36.1207 -36.0637 -36.0637 -36.0635 -36.0635 -36.0391 -36.0391 -36.0390 -36.0390 4.3929 4.3929 4.8409 4.8409 5.1485 5.1485 5.1581 5.1581 7.7378 7.7378 7.8189 7.8189 8.1095 8.1095 8.3911 8.3911 8.7748 8.7748 8.8190 8.8190 8.8822 8.8822 8.9635 8.9635 9.0089 9.0089 9.0939 9.0939 9.1956 9.1956 9.3289 9.3289 9.4963 9.4963 9.6427 9.6427 9.6845 9.6845 9.8537 9.8537 9.9697 9.9697 10.0207 10.0207 10.3325 10.3325 10.4113 10.4113 10.6486 10.6486 10.7369 10.7369 10.9890 10.9890 11.0696 11.0696 11.5463 11.5463 11.7262 11.7262 11.8010 11.8010 11.9923 11.9923 12.3929 12.3929 12.5937 12.5937 12.7056 12.7056 12.8095 12.8095 13.9395 13.9395 13.9897 13.9897 14.2276 14.2276 14.6863 14.6863 15.2939 15.2939 15.4964 15.4964 15.7739 15.7739 15.8826 15.8826 16.1314 16.1314 16.7585 16.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1968 0.1713 ( 10040 PWs) bands (ev): -71.7447 -71.7447 -71.7447 -71.7447 -71.7403 -71.7403 -71.7403 -71.7403 -40.5668 -40.5668 -40.5667 -40.5667 -40.5535 -40.5535 -40.5535 -40.5535 -36.1301 -36.1301 -36.1299 -36.1299 -36.1208 -36.1208 -36.1207 -36.1207 -36.0636 -36.0636 -36.0636 -36.0636 -36.0391 -36.0391 -36.0390 -36.0390 4.5505 4.5505 4.8441 4.8441 5.0174 5.0174 5.1279 5.1279 7.8191 7.8191 7.9452 7.9452 8.0554 8.0554 8.3424 8.3424 8.5832 8.5832 8.7486 8.7486 8.8082 8.8082 8.9571 8.9571 9.0397 9.0397 9.1182 9.1182 9.2381 9.2381 9.3021 9.3021 9.4699 9.4699 9.5576 9.5576 9.6829 9.6829 9.7685 9.7685 9.9625 9.9625 10.0422 10.0422 10.2606 10.2606 10.4091 10.4091 10.6638 10.6638 10.8043 10.8043 11.0024 11.0024 11.1274 11.1274 11.4242 11.4242 11.6878 11.6878 12.0063 12.0063 12.1466 12.1466 12.4705 12.4705 12.8161 12.8161 12.9510 12.9510 12.9899 12.9899 13.6962 13.6962 14.0228 14.0228 14.1876 14.1876 14.4846 14.4846 15.1426 15.1426 15.5031 15.5031 15.6843 15.6843 15.9392 15.9392 16.3422 16.3422 16.6615 16.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 10054 PWs) bands (ev): -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -40.5604 -40.5604 -40.5604 -40.5604 -40.5602 -40.5602 -40.5602 -40.5602 -36.1268 -36.1268 -36.1268 -36.1268 -36.1265 -36.1265 -36.1265 -36.1265 -36.0507 -36.0507 -36.0507 -36.0507 -36.0505 -36.0505 -36.0505 -36.0505 4.9612 4.9612 4.9612 4.9612 5.0891 5.0891 5.0891 5.0891 7.9506 7.9506 7.9506 7.9506 8.1109 8.1109 8.1109 8.1109 8.7563 8.7563 8.7563 8.7563 9.0651 9.0651 9.0651 9.0651 9.2713 9.2713 9.2713 9.2713 9.3426 9.3426 9.3426 9.3426 9.6015 9.6015 9.6015 9.6015 9.9573 9.9573 9.9573 9.9573 10.1247 10.1247 10.1247 10.1247 10.1807 10.1807 10.1807 10.1807 10.5186 10.5186 10.5186 10.5186 11.0199 11.0199 11.0199 11.0199 11.3074 11.3074 11.3074 11.3074 11.5789 11.5789 11.5789 11.5789 11.8818 11.8818 11.8818 11.8818 13.0078 13.0078 13.0078 13.0078 14.4668 14.4668 14.4668 14.4668 14.8194 14.8194 14.8194 14.8194 14.8591 14.8591 14.8591 14.8591 15.4837 15.4837 15.4837 15.4837 16.1251 16.1251 16.1251 16.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1713 ( 10032 PWs) bands (ev): -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -40.5604 -40.5604 -40.5604 -40.5604 -40.5603 -40.5603 -40.5602 -40.5602 -36.1268 -36.1268 -36.1268 -36.1268 -36.1265 -36.1265 -36.1265 -36.1265 -36.0507 -36.0507 -36.0507 -36.0507 -36.0505 -36.0505 -36.0505 -36.0505 5.0078 5.0078 5.0110 5.0110 5.0863 5.0863 5.0911 5.0911 7.7234 7.7234 7.7244 7.7244 8.3354 8.3354 8.3607 8.3607 8.6355 8.6355 8.6841 8.6841 8.8539 8.8539 8.9415 8.9415 9.1018 9.1018 9.1558 9.1558 9.3457 9.3457 9.4069 9.4069 9.5715 9.5715 9.5767 9.5767 9.9056 9.9056 9.9132 9.9132 10.1905 10.1905 10.1997 10.1997 10.3941 10.3941 10.4232 10.4232 10.6193 10.6193 10.6390 10.6390 11.0193 11.0193 11.0325 11.0325 11.4777 11.4777 11.4909 11.4909 11.7004 11.7004 11.7426 11.7426 11.8755 11.8755 11.8797 11.8797 12.7773 12.7773 12.7899 12.7899 13.9417 13.9417 13.9561 13.9561 14.4657 14.4657 14.4672 14.4672 15.4554 15.4554 15.4759 15.4759 15.8343 15.8343 15.8560 15.8560 16.1752 16.1752 16.1754 16.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 0.0000 ( 10034 PWs) bands (ev): -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -40.5604 -40.5604 -40.5604 -40.5604 -40.5603 -40.5603 -40.5603 -40.5603 -36.1268 -36.1268 -36.1268 -36.1268 -36.1266 -36.1266 -36.1266 -36.1266 -36.0506 -36.0506 -36.0506 -36.0506 -36.0506 -36.0506 -36.0506 -36.0506 5.0158 5.0158 5.0158 5.0158 5.0780 5.0780 5.0780 5.0780 7.8432 7.8432 7.8432 7.8432 7.9586 7.9586 7.9586 7.9586 8.9530 8.9530 8.9530 8.9530 9.1056 9.1056 9.1056 9.1056 9.2034 9.2034 9.2034 9.2034 9.3043 9.3043 9.3043 9.3043 9.7818 9.7818 9.7818 9.7818 9.8664 9.8664 9.8664 9.8664 10.1848 10.1848 10.1848 10.1848 10.3317 10.3317 10.3317 10.3317 10.6255 10.6255 10.6255 10.6255 10.8927 10.8927 10.8927 10.8927 11.2045 11.2045 11.2045 11.2045 11.3579 11.3579 11.3579 11.3579 12.1056 12.1056 12.1056 12.1056 12.6357 12.6357 12.6357 12.6357 14.2052 14.2052 14.2052 14.2052 14.4644 14.4644 14.4644 14.4644 15.6640 15.6640 15.6640 15.6640 15.8297 15.8297 15.8297 15.8297 16.4872 16.4872 16.4872 16.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 0.1713 ( 10038 PWs) bands (ev): -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -71.7425 -40.5604 -40.5604 -40.5603 -40.5603 -40.5603 -40.5603 -40.5603 -40.5603 -36.1268 -36.1268 -36.1268 -36.1268 -36.1266 -36.1266 -36.1266 -36.1266 -36.0506 -36.0506 -36.0506 -36.0506 -36.0505 -36.0505 -36.0505 -36.0505 5.0438 5.0438 5.0448 5.0448 5.0831 5.0831 5.0858 5.0858 7.7946 7.7946 7.7989 7.7989 8.1174 8.1174 8.1305 8.1305 8.7680 8.7680 8.8513 8.8513 8.8942 8.8942 8.9145 8.9145 9.1656 9.1656 9.1750 9.1750 9.2403 9.2403 9.2777 9.2777 9.7111 9.7111 9.7434 9.7434 9.8781 9.8781 9.8854 9.8854 10.0534 10.0534 10.0607 10.0607 10.3757 10.3757 10.3877 10.3877 10.5813 10.5813 10.5987 10.5987 10.9158 10.9158 10.9342 10.9342 11.4395 11.4395 11.4579 11.4579 11.5685 11.5685 11.6148 11.6148 12.3189 12.3189 12.3339 12.3339 12.7363 12.7363 12.7469 12.7469 13.8905 13.8905 13.8944 13.8944 14.3294 14.3294 14.3301 14.3301 15.6950 15.6950 15.7014 15.7014 15.9361 15.9361 15.9382 15.9382 16.5281 16.5281 16.5355 16.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.5247 ev ! total energy = -1123.66444324 Ry Harris-Foulkes estimate = -1123.66444324 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -644.03496913 Ry hartree contribution = 375.40426457 Ry xc contribution = -174.69408013 Ry ewald contribution = -680.33962910 Ry smearing contrib. (-TS) = -0.00002945 Ry convergence has been achieved in 10 iterations Writing output data file ZrSiPd.save init_run : 3.84s CPU 4.11s WALL ( 1 calls) electrons : 105.12s CPU 110.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.21s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 89.89s CPU 92.33s WALL ( 11 calls) sum_band : 12.68s CPU 14.24s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.12s WALL ( 11 calls) newd : 2.47s CPU 4.10s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.34s WALL ( 368 calls) cegterg : 84.77s CPU 87.04s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.73s WALL ( 176 calls) addusdens : 1.94s CPU 3.39s WALL ( 11 calls) Called by *egterg: h_psi : 45.98s CPU 46.64s WALL ( 776 calls) s_psi : 7.38s CPU 7.38s WALL ( 776 calls) g_psi : 0.14s CPU 0.15s WALL ( 584 calls) cdiaghg : 21.45s CPU 21.66s WALL ( 744 calls) cegterg:over : 4.87s CPU 4.91s WALL ( 584 calls) cegterg:upda : 3.94s CPU 3.99s WALL ( 584 calls) cegterg:last : 1.38s CPU 1.40s WALL ( 176 calls) cdiaghg:chol : 1.32s CPU 1.36s WALL ( 744 calls) cdiaghg:inve : 1.12s CPU 1.05s WALL ( 744 calls) cdiaghg:para : 1.92s CPU 1.90s WALL ( 1488 calls) Called by h_psi: h_psi:vloc : 33.26s CPU 33.63s WALL ( 776 calls) h_psi:vnl : 12.55s CPU 12.81s WALL ( 776 calls) add_vuspsi : 6.54s CPU 6.74s WALL ( 776 calls) General routines calbec : 8.02s CPU 8.12s WALL ( 952 calls) fft : 0.35s CPU 0.35s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 35.02s CPU 35.45s WALL ( 298912 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 13.53s CPU 13.83s WALL ( 299335 calls) PWSCF : 1m53.88s CPU 2m 0.92s WALL This run was terminated on: 21: 7:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=