Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:54 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 49 15 4 4409 763 124 Max 50 16 5 4420 782 137 Sum 1789 561 177 158897 27859 4769 bravais-lattice index = 14 lattice parameter (alat) = 5.9337 a.u. unit-cell volume = 582.1888 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 5.933740 celldm(2)= 1.000000 celldm(3)= 2.786624 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 2.786624 ) 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 0.358857 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) Cd 12.00 112.41100 Cd( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1196190), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1196190), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1196190), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1196190), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1196190), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1196190), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1196190), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1196190), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1196190), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1196190), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1196190), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1196190), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1196190), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1196190), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1196190), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 158897 G-vectors FFT dimensions: ( 48, 48, 135) Smooth grid: 27859 G-vectors FFT dimensions: ( 27, 27, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 216, 40) NL pseudopotentials 0.16 Mb ( 108, 100) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 4420) G-vector shells 0.02 Mb ( 2196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 216, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 100, 2, 40) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 31.98794, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6.9 secs total energy = -220.27995346 Ry Harris-Foulkes estimate = -220.38709241 Ry estimated scf accuracy < 0.14112728 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 5.7 total cpu time spent up to now is 10.5 secs total energy = -220.06593862 Ry Harris-Foulkes estimate = -220.64820041 Ry estimated scf accuracy < 2.71008314 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 6.4 total cpu time spent up to now is 13.9 secs total energy = -220.35958948 Ry Harris-Foulkes estimate = -220.36606591 Ry estimated scf accuracy < 0.01975356 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-05, avg # of iterations = 4.9 total cpu time spent up to now is 16.6 secs total energy = -220.36355288 Ry Harris-Foulkes estimate = -220.36397393 Ry estimated scf accuracy < 0.00124843 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.90E-06, avg # of iterations = 8.2 total cpu time spent up to now is 20.5 secs total energy = -220.36421132 Ry Harris-Foulkes estimate = -220.36424733 Ry estimated scf accuracy < 0.00012473 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 4.0 total cpu time spent up to now is 22.9 secs total energy = -220.36423210 Ry Harris-Foulkes estimate = -220.36424085 Ry estimated scf accuracy < 0.00002524 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-08, avg # of iterations = 3.8 total cpu time spent up to now is 25.2 secs total energy = -220.36423764 Ry Harris-Foulkes estimate = -220.36423846 Ry estimated scf accuracy < 0.00000360 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.5 total cpu time spent up to now is 27.9 secs total energy = -220.36423873 Ry Harris-Foulkes estimate = -220.36423882 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 4.6 total cpu time spent up to now is 31.1 secs total energy = -220.36423885 Ry Harris-Foulkes estimate = -220.36423887 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.4 total cpu time spent up to now is 33.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3485 PWs) bands (ev): 0.4906 0.4906 0.6200 0.6200 0.9301 0.9301 0.9431 0.9431 1.5181 1.5181 1.5719 1.5719 1.7897 1.7897 1.9211 1.9211 1.9592 1.9592 2.0886 2.0886 2.3056 2.3056 5.1346 5.1346 6.1251 6.1251 8.8788 8.8788 8.9621 8.9621 9.8310 9.8310 11.2953 11.2953 11.8761 11.8761 12.2645 12.2645 12.3250 12.3250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1196 ( 3485 PWs) bands (ev): 0.4908 0.4908 0.6217 0.6217 0.9299 0.9299 0.9427 0.9427 1.5181 1.5181 1.5825 1.5825 1.7898 1.7898 1.9209 1.9209 1.9591 1.9591 2.1502 2.1502 2.3055 2.3055 4.5232 4.5232 7.0500 7.0500 8.7257 8.7257 8.9643 8.9643 9.8289 9.8289 11.1951 11.1951 11.4599 11.4599 12.3397 12.3397 12.4083 12.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 3483 PWs) bands (ev): 0.5410 0.5410 0.6975 0.6975 0.9292 0.9292 0.9461 0.9461 1.4857 1.4857 1.6389 1.6389 1.7230 1.7230 1.8897 1.8897 1.9946 1.9946 2.1837 2.1837 2.3632 2.3632 5.3927 5.3927 6.4698 6.4698 9.0118 9.0118 9.2176 9.2176 10.0196 10.0196 10.8439 10.8439 11.8868 11.8868 12.0451 12.0451 12.4094 12.4094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1196 ( 3493 PWs) bands (ev): 0.5411 0.5411 0.6990 0.6990 0.9289 0.9289 0.9446 0.9446 1.4854 1.4854 1.6385 1.6385 1.7224 1.7224 1.8894 1.8894 1.9950 1.9950 2.1993 2.1993 2.4166 2.4166 4.8443 4.8443 7.3441 7.3441 8.7884 8.7884 9.1882 9.1882 10.0405 10.0405 10.8493 10.8493 11.3733 11.3733 12.4105 12.4105 12.4848 12.4848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 3493 PWs) bands (ev): 0.6009 0.6009 0.8459 0.8459 0.9079 0.9079 0.9429 0.9429 1.4225 1.4225 1.5335 1.5335 1.7865 1.7865 1.8552 1.8552 2.0642 2.0642 2.1843 2.1843 3.0731 3.0731 6.0685 6.0685 7.3338 7.3338 9.2966 9.2966 9.7643 9.7643 9.8465 9.8465 10.5684 10.5684 10.9215 10.9215 12.5884 12.5884 12.6547 12.6548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1196 ( 3490 PWs) bands (ev): 0.6008 0.6008 0.8465 0.8465 0.9069 0.9069 0.9418 0.9418 1.4226 1.4226 1.5319 1.5319 1.7855 1.7855 1.8564 1.8564 2.0647 2.0647 2.1845 2.1845 3.1248 3.1248 5.7160 5.7160 7.9512 7.9512 8.8161 8.8161 9.7205 9.7205 10.1862 10.1862 10.5655 10.5655 10.8940 10.8940 12.6196 12.6196 12.7857 12.7858 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 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 3462 PWs) bands (ev): 0.6230 0.6230 0.7702 0.7702 0.9059 0.9059 0.9521 0.9521 1.4407 1.4407 1.5745 1.5745 1.7077 1.7077 1.9063 1.9063 2.1154 2.1154 2.1602 2.1602 4.4916 4.4916 6.9462 6.9462 8.1175 8.1175 8.6622 8.6622 9.3670 9.3670 9.7602 9.7602 10.2083 10.2083 10.6837 10.6837 12.4423 12.4423 12.4783 12.4783 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 0.9466 0.9466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1196 ( 3467 PWs) bands (ev): 0.6232 0.6232 0.7717 0.7717 0.9047 0.9047 0.9522 0.9522 1.4406 1.4406 1.5738 1.5738 1.7068 1.7068 1.9071 1.9071 2.1159 2.1159 2.1601 2.1601 4.5024 4.5024 6.9444 6.9444 7.8960 7.8960 8.9389 8.9389 9.3124 9.3124 9.8466 9.8466 10.1174 10.1174 10.6382 10.6382 12.4442 12.4442 12.4628 12.4629 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3494 PWs) bands (ev): 0.6650 0.6650 0.6650 0.6650 0.9229 0.9229 0.9229 0.9229 1.4999 1.4999 1.4999 1.4999 1.8552 1.8552 1.8552 1.8552 2.1349 2.1349 2.1349 2.1349 6.4197 6.4197 6.4197 6.4197 7.8115 7.8115 7.8115 7.8115 9.7181 9.7181 9.7181 9.7181 10.4288 10.4288 10.4288 10.4288 12.2533 12.2534 12.2534 12.2534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1196 ( 3452 PWs) bands (ev): 0.6669 0.6669 0.6669 0.6669 0.9229 0.9229 0.9229 0.9229 1.4997 1.4997 1.4997 1.4997 1.8548 1.8548 1.8548 1.8548 2.1348 2.1348 2.1348 2.1348 6.3282 6.3282 6.3282 6.3282 8.2008 8.2008 8.2008 8.2008 9.2807 9.2807 9.2807 9.2807 10.3583 10.3583 10.3583 10.3583 12.2545 12.2545 12.2545 12.2546 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 3487 PWs) bands (ev): 0.6128 0.6128 0.7449 0.7449 0.9288 0.9288 0.9585 0.9585 1.5158 1.5158 1.5449 1.5449 1.7269 1.7269 1.8615 1.8615 1.9842 1.9842 2.1667 2.1667 2.6045 2.6045 5.6491 5.6491 6.7945 6.7945 9.2461 9.2461 9.3928 9.3928 10.2544 10.2544 10.5815 10.5815 11.6449 11.6449 12.1137 12.1137 12.4673 12.4673 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 0.3732 0.3732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1196 ( 3497 PWs) bands (ev): 0.6129 0.6129 0.7465 0.7465 0.9282 0.9282 0.9575 0.9575 1.5145 1.5145 1.5450 1.5450 1.7274 1.7274 1.8629 1.8629 1.9827 1.9827 2.1669 2.1669 2.6650 2.6650 5.1541 5.1541 7.6299 7.6299 8.9047 8.9047 9.3973 9.3973 10.2339 10.2339 10.7704 10.7704 11.4807 11.4807 11.7888 11.7888 12.9270 12.9270 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 0.7300 0.7300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 3486 PWs) bands (ev): 0.6778 0.6778 0.8558 0.8558 0.9174 0.9174 0.9534 0.9534 1.4105 1.4105 1.5199 1.5199 1.7529 1.7529 1.8430 1.8430 2.0435 2.0435 2.1209 2.1209 3.3765 3.3765 6.3204 6.3204 7.5991 7.5991 9.6037 9.6037 9.8728 9.8728 9.9475 9.9475 10.7528 10.7528 10.8132 10.8132 12.4140 12.4140 12.5353 12.5353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1196 ( 3479 PWs) bands (ev): 0.6777 0.6777 0.8566 0.8566 0.9176 0.9176 0.9533 0.9533 1.4117 1.4117 1.5193 1.5193 1.7529 1.7529 1.8422 1.8422 2.0419 2.0419 2.1216 2.1216 3.4194 3.4194 5.9901 5.9901 8.1913 8.1913 9.0303 9.0303 9.8963 9.8963 10.3830 10.3830 10.6633 10.6633 11.0244 11.0244 11.9854 11.9854 12.6366 12.6366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 3471 PWs) bands (ev): 0.6730 0.6730 0.8064 0.8064 0.8918 0.8918 0.9351 0.9351 1.3930 1.3930 1.5931 1.5931 1.7234 1.7234 1.9172 1.9172 2.0680 2.0680 2.1256 2.1256 4.7597 4.7597 7.1861 7.1861 8.3436 8.3436 8.9066 8.9066 9.4704 9.4704 9.9391 9.9391 10.1365 10.1365 10.8217 10.8217 12.1164 12.1164 12.2255 12.2255 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1196 ( 3471 PWs) bands (ev): 0.6728 0.6728 0.8078 0.8078 0.8913 0.8913 0.9350 0.9350 1.3934 1.3934 1.5919 1.5919 1.7237 1.7237 1.9170 1.9170 2.0699 2.0699 2.1258 2.1258 4.7696 4.7696 7.1535 7.1535 8.1371 8.1371 9.1711 9.1711 9.4652 9.4652 9.9220 9.9220 10.1787 10.1787 10.8347 10.8347 12.0368 12.0368 12.2942 12.2942 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 3468 PWs) bands (ev): 0.6849 0.6849 0.7211 0.7211 0.8886 0.8886 0.9156 0.9156 1.4113 1.4113 1.5521 1.5521 1.8749 1.8749 1.9144 1.9144 2.0276 2.0276 2.1455 2.1455 6.6316 6.6316 6.6379 6.6379 8.1207 8.1207 8.1228 8.1228 9.6870 9.6870 9.6993 9.6993 10.4764 10.4764 10.4866 10.4866 11.9697 11.9697 11.9940 11.9940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1196 ( 3472 PWs) bands (ev): 0.6855 0.6855 0.7218 0.7218 0.8885 0.8885 0.9150 0.9150 1.4116 1.4116 1.5503 1.5503 1.8755 1.8755 1.9150 1.9150 2.0298 2.0298 2.1457 2.1457 6.5687 6.5687 6.5749 6.5749 8.3905 8.3905 8.3906 8.3906 9.3786 9.3786 9.3898 9.3898 10.4345 10.4345 10.4461 10.4461 12.1040 12.1040 12.1378 12.1378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 3473 PWs) bands (ev): 0.7316 0.7316 0.8236 0.8236 0.8974 0.8974 0.9833 0.9833 1.4296 1.4296 1.5709 1.5709 1.6924 1.6924 1.8234 1.8234 2.0150 2.0150 2.1268 2.1268 4.1803 4.1803 6.9695 6.9695 8.1713 8.1713 9.7972 9.7972 9.9720 9.9720 10.1941 10.1941 10.6332 10.6332 11.1789 11.1789 12.1682 12.1682 12.3560 12.3560 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 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1196 ( 3470 PWs) bands (ev): 0.7317 0.7317 0.8249 0.8249 0.8977 0.8977 0.9847 0.9847 1.4303 1.4303 1.5722 1.5722 1.6929 1.6929 1.8214 1.8214 2.0121 2.0121 2.1262 2.1262 4.2103 4.2103 6.6953 6.6953 8.5966 8.5966 9.2888 9.2888 10.2519 10.2519 10.6619 10.6619 10.7349 10.7349 11.0967 11.0967 11.9010 11.9010 12.1820 12.1821 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 0.4178 0.4178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 3470 PWs) bands (ev): 0.6836 0.6836 0.7383 0.7383 0.8312 0.8312 0.9299 0.9299 1.4576 1.4576 1.6899 1.6899 1.7432 1.7432 1.8880 1.8880 2.0095 2.0095 2.1744 2.1744 5.4812 5.4812 7.7317 7.7317 8.6470 8.6470 9.3701 9.3701 9.4758 9.4758 9.5929 9.5929 10.8105 10.8105 11.4121 11.4121 11.9712 11.9712 12.1067 12.1067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1196 ( 3464 PWs) bands (ev): 0.6835 0.6835 0.7386 0.7386 0.8310 0.8310 0.9312 0.9312 1.4586 1.4586 1.6897 1.6897 1.7442 1.7442 1.8872 1.8872 2.0096 2.0096 2.1743 2.1743 5.5057 5.5057 7.5701 7.5701 8.6686 8.6686 9.1266 9.1266 9.6364 9.6364 9.8221 9.8221 11.1466 11.1466 11.3432 11.3432 11.8026 11.8026 12.1476 12.1476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3476 PWs) bands (ev): 0.6742 0.6742 0.6769 0.6769 0.7927 0.7927 0.8872 0.8872 1.4517 1.4517 1.7027 1.7027 1.8753 1.8753 1.8920 1.8920 2.0375 2.0375 2.1806 2.1806 7.1425 7.1425 7.1556 7.1556 8.9800 8.9800 8.9904 8.9904 9.0387 9.0387 9.0476 9.0476 11.2195 11.2195 11.2486 11.2486 11.7178 11.7178 11.7647 11.7647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1196 ( 3480 PWs) bands (ev): 0.6731 0.6731 0.6766 0.6766 0.7927 0.7927 0.8881 0.8881 1.4526 1.4526 1.7015 1.7015 1.8772 1.8772 1.8925 1.8925 2.0387 2.0387 2.1806 2.1806 7.1831 7.1831 7.1978 7.1978 8.5947 8.5947 8.6037 8.6037 9.3115 9.3115 9.3220 9.3220 11.2877 11.2877 11.3058 11.3058 12.0226 12.0226 12.0620 12.0620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 3476 PWs) bands (ev): 0.6173 0.6173 0.6432 0.6432 0.7219 0.7219 0.8069 0.8069 1.6208 1.6208 1.7410 1.7410 1.8129 1.8129 1.9690 1.9690 2.0552 2.0552 2.2555 2.2555 6.5598 6.5598 8.0653 8.0653 8.5323 8.5323 9.0115 9.0115 9.7254 9.7254 9.9038 9.9038 11.2052 11.2052 11.2792 11.2792 12.6079 12.6080 12.8505 12.8505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1196 ( 3474 PWs) bands (ev): 0.6176 0.6176 0.6436 0.6436 0.7221 0.7221 0.8092 0.8092 1.6210 1.6210 1.7407 1.7407 1.8110 1.8110 1.9690 1.9690 2.0543 2.0543 2.2545 2.2545 6.6433 6.6433 7.8735 7.8735 8.5568 8.5568 9.1144 9.1144 9.2983 9.2983 10.1011 10.1011 11.1103 11.1103 12.2489 12.2490 12.3046 12.3046 12.7073 12.7075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 3484 PWs) bands (ev): 0.5870 0.5870 0.6036 0.6036 0.6737 0.6737 0.7298 0.7298 1.6389 1.6389 1.7613 1.7613 1.9198 1.9198 1.9275 1.9275 2.1829 2.1829 2.2736 2.2736 7.6747 7.6747 7.6983 7.6983 8.5222 8.5222 8.5492 8.5492 10.1926 10.1926 10.2004 10.2004 10.9153 10.9153 10.9229 10.9229 12.7434 12.7434 12.7764 12.7764 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 0.9825 0.9825 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1196 ( 3480 PWs) bands (ev): 0.5870 0.5870 0.6044 0.6044 0.6752 0.6752 0.7323 0.7323 1.6377 1.6377 1.7593 1.7593 1.9187 1.9187 1.9271 1.9271 2.1823 2.1823 2.2724 2.2724 7.7761 7.7761 7.8040 7.8040 8.5430 8.5430 8.5712 8.5712 9.4675 9.4675 9.4742 9.4742 11.9987 11.9987 11.9988 11.9988 12.5250 12.5250 12.5323 12.5323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3484 PWs) bands (ev): 0.5661 0.5661 0.5661 0.5661 0.6273 0.6273 0.6273 0.6273 1.7257 1.7257 1.7257 1.7257 1.9593 1.9593 1.9593 1.9593 2.3074 2.3074 2.3074 2.3074 7.8489 7.8489 7.8489 7.8489 8.4555 8.4555 8.4555 8.4555 10.9745 10.9745 10.9745 10.9745 11.1727 11.1727 11.1727 11.1727 12.4432 12.4432 12.4436 12.4438 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 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 0.1196 ( 3496 PWs) bands (ev): 0.5670 0.5670 0.5670 0.5670 0.6299 0.6299 0.6299 0.6299 1.7221 1.7221 1.7221 1.7221 1.9578 1.9578 1.9578 1.9578 2.3060 2.3060 2.3060 2.3060 7.8437 7.8437 7.8437 7.8437 8.7698 8.7698 8.7698 8.7698 9.6974 9.6974 9.6974 9.6974 11.8891 11.8891 11.8891 11.8891 12.7712 12.7712 12.7712 12.7712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2474 ev ! total energy = -220.36423886 Ry Harris-Foulkes estimate = -220.36423886 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.26003707 Ry hartree contribution = 95.04623806 Ry xc contribution = -58.71795224 Ry ewald contribution = -121.43232067 Ry smearing contrib. (-TS) = -0.00016695 Ry convergence has been achieved in 10 iterations Writing output data file ZrCd.save init_run : 1.24s CPU 1.45s WALL ( 1 calls) electrons : 28.36s CPU 30.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 1.01s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 24.04s CPU 25.06s WALL ( 11 calls) sum_band : 3.48s CPU 3.97s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 0.74s CPU 1.15s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 690 calls) cegterg : 23.24s CPU 23.65s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.68s WALL ( 330 calls) addusdens : 0.44s CPU 0.85s WALL ( 11 calls) Called by *egterg: h_psi : 13.34s CPU 13.77s WALL ( 1844 calls) s_psi : 0.53s CPU 0.54s WALL ( 1844 calls) g_psi : 0.03s CPU 0.03s WALL ( 1484 calls) cdiaghg : 8.16s CPU 8.05s WALL ( 1784 calls) cegterg:over : 0.60s CPU 0.69s WALL ( 1484 calls) cegterg:upda : 0.54s CPU 0.63s WALL ( 1484 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 370 calls) cdiaghg:chol : 0.41s CPU 0.45s WALL ( 1784 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 1784 calls) cdiaghg:para : 0.50s CPU 0.48s WALL ( 3568 calls) Called by h_psi: h_psi:vloc : 11.66s CPU 12.13s WALL ( 1844 calls) h_psi:vnl : 1.63s CPU 1.60s WALL ( 1844 calls) add_vuspsi : 0.81s CPU 0.79s WALL ( 1844 calls) General routines calbec : 1.03s CPU 1.01s WALL ( 2174 calls) fft : 0.14s CPU 0.17s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 12.22s CPU 12.75s WALL ( 192584 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 4.71s CPU 4.90s WALL ( 193007 calls) PWSCF : 31.60s CPU 35.79s WALL This run was terminated on: 16:54:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=