Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 2:14 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 32 9 1266 984 147 Max 39 33 10 1273 995 152 Sum 2785 2361 673 91353 71341 10705 bravais-lattice index = 14 lattice parameter (alat) = 12.1774 a.u. unit-cell volume = 1492.4807 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 12.177394 celldm(2)= 1.000000 celldm(3)= 0.826505 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 0.826505 ) 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 1.209914 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4132526 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4132526 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4132526 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4132526 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4132526 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4132526 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4132526 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4132526 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2419827), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4839655), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2419827), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4839655), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2419827), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4839655), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2419827), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4839655), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2419827), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4839655), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2419827), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4839655), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 91353 G-vectors FFT dimensions: ( 60, 60, 50) Smooth grid: 71341 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 252, 74) NL pseudopotentials 0.51 Mb ( 126, 264) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 252, 296) Each subspace H/S matrix 0.04 Mb ( 49, 49) Each matrix 0.60 Mb ( 264, 2, 74) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 61.98187, renormalised to 62.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 10.9 secs total energy = -306.57981135 Ry Harris-Foulkes estimate = -308.33595608 Ry estimated scf accuracy < 2.03062945 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 10.3 total cpu time spent up to now is 21.8 secs total energy = -302.44767546 Ry Harris-Foulkes estimate = -322.94819162 Ry estimated scf accuracy < 153.91410570 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 7.9 total cpu time spent up to now is 31.7 secs total energy = -308.10216746 Ry Harris-Foulkes estimate = -308.14022819 Ry estimated scf accuracy < 0.10955836 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 7.7 total cpu time spent up to now is 40.2 secs total energy = -308.15812543 Ry Harris-Foulkes estimate = -308.19035854 Ry estimated scf accuracy < 0.25927982 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 44.2 secs total energy = -308.16609397 Ry Harris-Foulkes estimate = -308.17561767 Ry estimated scf accuracy < 0.03926974 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48.5 secs total energy = -308.16989346 Ry Harris-Foulkes estimate = -308.17086458 Ry estimated scf accuracy < 0.00336621 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 5.2 total cpu time spent up to now is 56.7 secs total energy = -308.17329996 Ry Harris-Foulkes estimate = -308.17407523 Ry estimated scf accuracy < 0.01723930 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 1.6 total cpu time spent up to now is 60.4 secs total energy = -308.17205868 Ry Harris-Foulkes estimate = -308.17342051 Ry estimated scf accuracy < 0.00989863 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.43E-06, avg # of iterations = 4.3 total cpu time spent up to now is 65.5 secs total energy = -308.17279021 Ry Harris-Foulkes estimate = -308.17285090 Ry estimated scf accuracy < 0.00017195 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 5.6 total cpu time spent up to now is 73.4 secs total energy = -308.17291859 Ry Harris-Foulkes estimate = -308.17292545 Ry estimated scf accuracy < 0.00008825 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 77.0 secs total energy = -308.17291655 Ry Harris-Foulkes estimate = -308.17292119 Ry estimated scf accuracy < 0.00003497 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 2.9 total cpu time spent up to now is 81.1 secs total energy = -308.17291920 Ry Harris-Foulkes estimate = -308.17291932 Ry estimated scf accuracy < 0.00000089 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.43E-09, avg # of iterations = 9.4 total cpu time spent up to now is 90.3 secs total energy = -308.17292091 Ry Harris-Foulkes estimate = -308.17292096 Ry estimated scf accuracy < 0.00000053 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-10, avg # of iterations = 1.2 total cpu time spent up to now is 94.0 secs total energy = -308.17292090 Ry Harris-Foulkes estimate = -308.17292093 Ry estimated scf accuracy < 0.00000042 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 97.6 secs total energy = -308.17292089 Ry Harris-Foulkes estimate = -308.17292091 Ry estimated scf accuracy < 0.00000026 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-10, avg # of iterations = 2.3 total cpu time spent up to now is 101.5 secs total energy = -308.17292089 Ry Harris-Foulkes estimate = -308.17292090 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.7 total cpu time spent up to now is 107.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8983 PWs) bands (ev): -2.8924 -2.8924 0.3856 0.3856 3.2004 3.2004 4.3110 4.3110 4.6045 4.6045 4.6249 4.6249 6.3893 6.3893 6.4075 6.4075 6.4863 6.4863 6.9286 6.9286 6.9855 6.9855 7.0091 7.0091 7.0282 7.0282 7.4296 7.4296 7.5433 7.5433 7.6696 7.6696 7.8104 7.8104 8.0275 8.0275 8.0276 8.0276 8.2016 8.2016 8.3845 8.3845 8.4303 8.4303 8.5770 8.5770 8.6546 8.6546 8.6890 8.6890 9.0548 9.0548 9.2495 9.2495 9.3219 9.3219 9.5664 9.5664 9.5669 9.5669 9.9635 9.9635 10.0666 10.0666 10.1045 10.1045 10.2173 10.2173 10.3326 10.3326 10.3372 10.3372 11.0556 11.0557 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2420 ( 8935 PWs) bands (ev): -2.7086 -2.7086 -0.2771 -0.2771 4.0898 4.0898 4.5418 4.5418 4.7111 4.7111 4.7267 4.7267 6.0846 6.0846 6.0975 6.0975 6.6821 6.6821 6.9143 6.9143 7.0044 7.0044 7.0704 7.0704 7.0967 7.0967 7.2669 7.2669 7.4771 7.4771 7.5653 7.5653 7.7395 7.7395 7.8914 7.8914 7.9459 7.9459 8.2397 8.2397 8.4549 8.4549 8.6219 8.6219 8.6274 8.6274 8.8075 8.8075 8.8217 8.8217 8.8506 8.8506 8.9191 8.9191 9.4676 9.4676 9.4782 9.4782 9.6623 9.6623 9.7613 9.7613 9.8019 9.8019 10.2323 10.2323 10.5515 10.5515 10.5632 10.5632 10.8112 10.8113 10.9010 10.9010 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 0.9964 0.9964 0.9332 0.9332 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 0.4840 ( 8870 PWs) bands (ev): -2.1697 -2.1697 -1.3184 -1.3184 5.0302 5.0302 5.0349 5.0349 5.1471 5.1471 5.4661 5.4661 5.5277 5.5277 5.5321 5.5321 6.7546 6.7546 6.9549 6.9549 7.0100 7.0100 7.1640 7.1640 7.2851 7.2851 7.3301 7.3301 7.4167 7.4167 7.4472 7.4472 7.6100 7.6100 7.6330 7.6330 7.6677 7.6677 8.0451 8.0451 8.4009 8.4009 8.4389 8.4389 8.5595 8.5595 8.5599 8.5599 8.9819 8.9819 9.0346 9.0346 9.2226 9.2226 9.2427 9.2427 9.4429 9.4429 9.4474 9.4474 9.8121 9.8121 9.8905 9.8905 10.1782 10.1782 10.1901 10.1901 10.5909 10.5909 11.0058 11.0058 11.1265 11.1266 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 0.8682 0.8682 0.0202 0.0202 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 ( 8923 PWs) bands (ev): -2.8721 -2.8721 0.3886 0.3886 3.2357 3.2357 3.8576 3.8576 4.7030 4.7030 5.1538 5.1538 6.2351 6.2351 6.4040 6.4040 6.4226 6.4226 6.8969 6.8969 6.9308 6.9308 7.1372 7.1372 7.2066 7.2066 7.3040 7.3040 7.5411 7.5411 7.5743 7.5743 7.5946 7.5946 7.7018 7.7018 8.1013 8.1013 8.2446 8.2446 8.3317 8.3317 8.3787 8.3787 8.6857 8.6857 8.7169 8.7169 8.7583 8.7583 9.1372 9.1372 9.3058 9.3058 9.3414 9.3414 9.4965 9.4965 9.6663 9.6663 9.6878 9.6878 9.8539 9.8539 10.0658 10.0658 10.1154 10.1154 10.3036 10.3036 10.8217 10.8217 11.2045 11.2045 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 0.2341 0.2341 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 0.2420 ( 8900 PWs) bands (ev): -2.6913 -2.6913 -0.2761 -0.2761 4.0739 4.0739 4.1493 4.1493 4.7761 4.7761 5.2849 5.2849 6.0383 6.0383 6.0898 6.0898 6.6479 6.6479 6.8375 6.8375 6.9834 6.9834 7.0131 7.0131 7.2457 7.2457 7.3127 7.3127 7.4542 7.4542 7.5512 7.5512 7.6550 7.6550 7.7218 7.7218 8.0842 8.0842 8.1103 8.1103 8.2185 8.2185 8.3937 8.3937 8.7333 8.7333 8.7440 8.7440 8.8242 8.8242 9.0852 9.0852 9.1383 9.1383 9.3634 9.3634 9.4682 9.4682 9.4977 9.4977 9.7079 9.7079 9.7223 9.7223 10.3146 10.3146 10.3338 10.3338 10.5104 10.5104 10.7230 10.7230 10.7735 10.7735 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 0.9999 0.9999 0.9998 0.9998 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 0.4840 ( 8909 PWs) bands (ev): -2.1595 -2.1595 -1.3152 -1.3152 4.6652 4.6652 5.0021 5.0021 5.3776 5.3776 5.4212 5.4212 5.7941 5.7941 5.8121 5.8121 6.6003 6.6003 6.9817 6.9817 7.0629 7.0629 7.2012 7.2012 7.2866 7.2866 7.3163 7.3163 7.4083 7.4083 7.4661 7.4661 7.6120 7.6120 7.6335 7.6335 7.7088 7.7088 7.9780 7.9780 8.1355 8.1355 8.1726 8.1726 8.5814 8.5814 8.6686 8.6686 8.9113 8.9113 9.0304 9.0304 9.1184 9.1184 9.1376 9.1376 9.2705 9.2705 9.4556 9.4556 9.6972 9.6972 10.0011 10.0011 10.0190 10.0190 10.2281 10.2281 10.5796 10.5796 10.6767 10.6767 11.0198 11.0201 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 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 ( 8920 PWs) bands (ev): -2.8515 -2.8515 0.3915 0.3915 3.2714 3.2714 3.6328 3.6328 4.8054 4.8054 5.4867 5.4867 6.1240 6.1240 6.3256 6.3256 6.4427 6.4427 6.8186 6.8186 7.0235 7.0235 7.0574 7.0574 7.1900 7.1900 7.3035 7.3035 7.3329 7.3329 7.6076 7.6076 7.6909 7.6909 7.7159 7.7159 7.7595 7.7595 8.1996 8.1996 8.2908 8.2908 8.3417 8.3417 8.4581 8.4581 8.8761 8.8761 8.9698 8.9698 9.1188 9.1188 9.3103 9.3103 9.4285 9.4285 9.5703 9.5703 9.6830 9.6830 9.7840 9.7840 9.8891 9.8891 9.9847 9.9847 10.1342 10.1342 10.3954 10.3954 10.6248 10.6248 11.1636 11.1637 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 0.9811 0.9811 0.0224 0.0224 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 0.2420 ( 8886 PWs) bands (ev): -2.6738 -2.6738 -0.2751 -0.2751 3.8684 3.8684 4.2121 4.2121 4.8376 4.8376 5.5188 5.5188 6.0875 6.0875 6.2067 6.2067 6.5161 6.5161 6.8152 6.8152 6.9029 6.9029 7.1084 7.1084 7.1709 7.1709 7.2718 7.2718 7.3640 7.3640 7.5644 7.5644 7.6246 7.6246 7.6838 7.6838 7.9339 7.9339 8.0673 8.0673 8.1901 8.1901 8.2231 8.2231 8.6699 8.6699 8.8665 8.8665 8.9120 8.9120 9.0104 9.0104 9.2704 9.2704 9.2966 9.2966 9.4656 9.4656 9.5476 9.5476 9.8317 9.8317 9.8611 9.8611 9.8872 9.8872 10.3719 10.3719 10.4979 10.4979 10.6180 10.6180 10.6641 10.6641 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 0.6084 0.6084 0.1520 0.1520 0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4840 ( 8926 PWs) bands (ev): -2.1494 -2.1494 -1.3121 -1.3121 4.5311 4.5311 4.9768 4.9768 5.3070 5.3070 5.4963 5.4963 6.0089 6.0089 6.2434 6.2434 6.4422 6.4422 6.9038 6.9038 7.0516 7.0516 7.2569 7.2569 7.2991 7.2991 7.3157 7.3157 7.3849 7.3849 7.5621 7.5621 7.6231 7.6231 7.6737 7.6737 7.7344 7.7344 7.7647 7.7647 7.8371 7.8371 7.8814 7.8814 8.6178 8.6178 8.7428 8.7428 8.8412 8.8412 8.9676 8.9676 9.0495 9.0495 9.2577 9.2577 9.3767 9.3767 9.3941 9.3941 9.6318 9.6318 10.0441 10.0441 10.2006 10.2006 10.2327 10.2327 10.3435 10.3435 10.4130 10.4130 10.4295 10.4295 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 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 ( 8917 PWs) bands (ev): -2.8543 -2.8543 0.3903 0.3903 3.2658 3.2658 3.9082 3.9082 4.4340 4.4340 5.3240 5.3240 6.2429 6.2429 6.4287 6.4287 6.5234 6.5234 6.8193 6.8193 6.9180 6.9180 7.1607 7.1607 7.1912 7.1912 7.2076 7.2076 7.4115 7.4115 7.5795 7.5795 7.6849 7.6849 7.7153 7.7153 8.0427 8.0427 8.1870 8.1870 8.2877 8.2877 8.3215 8.3215 8.3626 8.3626 8.7640 8.7640 9.0556 9.0556 9.0801 9.0801 9.2001 9.2001 9.3203 9.3203 9.6183 9.6183 9.6470 9.6470 9.6909 9.6909 9.9188 9.9188 10.0479 10.0479 10.0780 10.0780 10.4596 10.4596 10.9318 10.9318 11.1360 11.1361 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 0.0026 0.0026 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 0.2420 ( 8910 PWs) bands (ev): -2.6762 -2.6762 -0.2756 -0.2756 4.1178 4.1178 4.1938 4.1938 4.5694 4.5694 5.4071 5.4071 6.0542 6.0542 6.0921 6.0921 6.7621 6.7621 6.7999 6.7999 6.9652 6.9652 7.0180 7.0180 7.2280 7.2280 7.3003 7.3003 7.4142 7.4142 7.5074 7.5074 7.6460 7.6460 7.7648 7.7648 8.0602 8.0602 8.1022 8.1022 8.1838 8.1838 8.3138 8.3138 8.3842 8.3842 8.8320 8.8320 8.9512 8.9512 9.0846 9.0846 9.2125 9.2125 9.2333 9.2333 9.3113 9.3113 9.4949 9.4949 9.7718 9.7718 9.9405 9.9405 10.0699 10.0699 10.4724 10.4724 10.5930 10.5930 10.6771 10.6771 10.6838 10.6838 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 0.9922 0.9922 0.0005 0.0005 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 0.4840 ( 8905 PWs) bands (ev): -2.1509 -2.1509 -1.3127 -1.3127 4.6899 4.6899 4.9309 4.9309 5.3910 5.3910 5.4337 5.4337 5.8784 5.8784 5.9076 5.9076 6.3923 6.3923 7.0835 7.0835 7.1943 7.1943 7.2386 7.2386 7.2836 7.2836 7.3531 7.3531 7.4278 7.4278 7.4871 7.4871 7.5815 7.5815 7.6075 7.6075 7.6928 7.6928 7.8453 7.8453 8.1330 8.1330 8.2324 8.2324 8.3460 8.3460 8.3678 8.3678 8.8855 8.8855 8.9608 8.9608 9.2332 9.2332 9.2913 9.2913 9.3460 9.3460 9.4057 9.4057 9.6357 9.6357 9.9200 9.9200 10.1791 10.1792 10.3374 10.3374 10.3993 10.3993 10.5516 10.5516 10.8380 10.8548 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 0.0024 0.0024 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 ( 8894 PWs) bands (ev): -2.8363 -2.8363 0.3921 0.3921 3.2967 3.2967 3.8540 3.8540 4.4840 4.4840 5.2317 5.2317 6.2448 6.2448 6.4483 6.4483 6.6200 6.6200 6.7616 6.7616 6.9375 6.9375 6.9994 6.9994 7.1519 7.1519 7.2042 7.2042 7.4092 7.4092 7.5985 7.5985 7.7376 7.7376 7.7589 7.7589 8.0078 8.0078 8.1524 8.1524 8.1944 8.1944 8.2883 8.2883 8.3451 8.3451 8.8758 8.8758 8.8991 8.8991 8.9226 8.9226 9.2371 9.2371 9.4172 9.4172 9.4772 9.4772 9.6249 9.6249 9.8221 9.8221 10.0522 10.0522 10.1038 10.1038 10.2153 10.2153 10.5719 10.5719 10.7930 10.7930 10.9305 10.9305 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 0.7594 0.7594 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 0.2420 ( 8922 PWs) bands (ev): -2.6609 -2.6609 -0.2751 -0.2751 4.0697 4.0697 4.2440 4.2440 4.6066 4.6066 5.3216 5.3216 6.0733 6.0733 6.1773 6.1773 6.7094 6.7094 6.8691 6.8691 6.8936 6.8936 7.0406 7.0406 7.0995 7.0995 7.2547 7.2547 7.3949 7.3949 7.5969 7.5969 7.7024 7.7024 7.7873 7.7873 8.0030 8.0030 8.0760 8.0760 8.1780 8.1780 8.2475 8.2475 8.3626 8.3626 8.8375 8.8375 8.8810 8.8810 8.9899 8.9899 9.0943 9.0943 9.1666 9.1666 9.3649 9.3649 9.7483 9.7483 9.8109 9.8109 10.0024 10.0024 10.0205 10.0205 10.4146 10.4146 10.5350 10.5350 10.6108 10.6109 10.7287 10.7287 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 0.9986 0.9986 0.8779 0.8779 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 0.4840 ( 8918 PWs) bands (ev): -2.1422 -2.1422 -1.3102 -1.3102 4.6812 4.6812 4.9382 4.9382 5.3340 5.3340 5.5268 5.5268 5.9066 5.9066 6.0845 6.0845 6.1873 6.1873 7.1045 7.1045 7.1928 7.1928 7.2378 7.2378 7.2604 7.2604 7.3269 7.3269 7.4019 7.4019 7.5776 7.5776 7.6096 7.6096 7.6642 7.6642 7.6949 7.6949 7.8902 7.8902 7.9278 7.9278 8.0354 8.0354 8.4031 8.4031 8.4445 8.4445 8.8014 8.8014 8.8923 8.8923 9.1171 9.1171 9.3090 9.3090 9.3727 9.3727 9.4992 9.4992 9.8436 9.8436 10.1197 10.1197 10.1388 10.1388 10.2579 10.2580 10.2729 10.2729 10.3052 10.3053 10.5441 10.5468 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 0.3933 0.3933 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 ( 8904 PWs) bands (ev): -2.8208 -2.8208 0.3926 0.3926 3.3248 3.3248 4.2373 4.2373 4.2653 4.2653 4.7814 4.7814 6.4464 6.4464 6.4613 6.4613 6.7142 6.7142 6.7619 6.7619 6.8416 6.8416 6.8636 6.8636 6.8737 6.8737 7.1678 7.1678 7.6016 7.6016 7.7511 7.7511 7.7651 7.7651 7.7976 7.7976 8.0134 8.0134 8.1983 8.1983 8.3277 8.3277 8.3317 8.3317 8.5773 8.5773 8.6133 8.6133 8.8734 8.8734 8.8821 8.8821 9.0032 9.0032 9.0576 9.0576 9.4102 9.4102 9.8741 9.8741 9.8785 9.8785 9.9351 9.9351 10.2814 10.2814 10.2826 10.2826 10.6292 10.6292 10.7008 10.7008 10.9073 10.9073 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 0.0644 0.0644 0.0476 0.0476 0.0008 0.0008 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 0.2420 ( 8904 PWs) bands (ev): -2.6479 -2.6479 -0.2751 -0.2751 4.2753 4.2753 4.4095 4.4095 4.4341 4.4341 4.9522 4.9522 6.1558 6.1558 6.1597 6.1597 6.6021 6.6021 6.9176 6.9176 6.9495 6.9495 6.9569 6.9569 6.9578 6.9578 7.1958 7.1958 7.5828 7.5828 7.7220 7.7220 7.7980 7.7980 7.8209 7.8209 8.0501 8.0501 8.0710 8.0710 8.1477 8.1477 8.3591 8.3591 8.5811 8.5811 8.5848 8.5848 8.6079 8.6079 8.9434 8.9434 9.0344 9.0344 9.0557 9.0557 9.4843 9.4843 9.6839 9.6839 9.6856 9.6856 10.3124 10.3124 10.3307 10.3307 10.3585 10.3585 10.4371 10.4371 10.4904 10.4904 10.7990 10.7993 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 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 0.4840 ( 8916 PWs) bands (ev): -2.1349 -2.1349 -1.3084 -1.3084 4.8933 4.8933 4.9094 4.9094 5.4221 5.4221 5.5585 5.5585 5.5635 5.5635 6.0479 6.0479 6.0623 6.0623 7.1741 7.1741 7.1759 7.1759 7.2283 7.2283 7.2433 7.2433 7.2892 7.2892 7.4055 7.4055 7.5723 7.5723 7.6371 7.6371 7.6561 7.6561 7.7148 7.7148 8.0487 8.0487 8.0652 8.0652 8.1690 8.1690 8.3836 8.3836 8.4036 8.4036 8.6099 8.6099 8.7016 8.7016 9.2258 9.2258 9.2506 9.2506 9.5939 9.5939 9.6031 9.6031 9.7374 9.7374 9.9937 9.9937 10.1318 10.1318 10.1804 10.1804 10.3954 10.3954 10.4099 10.4099 10.5676 10.5679 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 0.9994 0.9994 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 9.8377 ev ! total energy = -308.17292091 Ry Harris-Foulkes estimate = -308.17292091 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -61.96376902 Ry hartree contribution = 87.08330189 Ry xc contribution = -144.47015513 Ry ewald contribution = -188.82178213 Ry smearing contrib. (-TS) = -0.00051651 Ry convergence has been achieved in 17 iterations Writing output data file Zr4NiP.save init_run : 3.80s CPU 3.95s WALL ( 1 calls) electrons : 99.80s CPU 101.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 3.62s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 87.31s CPU 88.36s WALL ( 17 calls) sum_band : 11.12s CPU 11.29s WALL ( 17 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.06s CPU 0.06s WALL ( 18 calls) newd : 1.25s CPU 1.26s WALL ( 18 calls) mix_rho : 0.06s CPU 0.06s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 630 calls) cegterg : 85.08s CPU 85.99s WALL ( 306 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.43s WALL ( 306 calls) addusdens : 0.61s CPU 0.61s WALL ( 17 calls) Called by *egterg: h_psi : 55.30s CPU 56.20s WALL ( 1648 calls) s_psi : 2.92s CPU 2.90s WALL ( 1648 calls) g_psi : 0.06s CPU 0.07s WALL ( 1324 calls) cdiaghg : 22.16s CPU 22.18s WALL ( 1630 calls) cegterg:over : 2.95s CPU 3.02s WALL ( 1324 calls) cegterg:upda : 1.99s CPU 2.02s WALL ( 1324 calls) cegterg:last : 1.07s CPU 1.09s WALL ( 390 calls) cdiaghg:chol : 1.01s CPU 0.99s WALL ( 1630 calls) cdiaghg:inve : 0.64s CPU 0.64s WALL ( 1630 calls) cdiaghg:para : 1.27s CPU 1.29s WALL ( 3260 calls) Called by h_psi: h_psi:vloc : 47.53s CPU 48.40s WALL ( 1648 calls) h_psi:vnl : 7.66s CPU 7.68s WALL ( 1648 calls) add_vuspsi : 3.86s CPU 3.80s WALL ( 1648 calls) General routines calbec : 4.98s CPU 5.06s WALL ( 1954 calls) fft : 0.18s CPU 0.17s WALL ( 542 calls) ffts : 0.02s CPU 0.04s WALL ( 140 calls) fftw : 53.08s CPU 54.29s WALL ( 332332 calls) interpolate : 0.07s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 34.10s CPU 34.94s WALL ( 333014 calls) PWSCF : 1m48.10s CPU 1m50.93s WALL This run was terminated on: 8: 4: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=