Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:19:32 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 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 52 52 14 2002 2002 288 Max 53 53 15 2007 2007 291 Sum 3761 3761 1041 144225 144225 20847 bravais-lattice index = 14 lattice parameter (alat) = 12.1698 a.u. unit-cell volume = 1492.3077 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.169835 celldm(2)= 1.000000 celldm(3)= 0.827950 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 0.827950 ) 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 1.207802 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 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) Co 17.00 58.93320 Co( 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 ) ( 0.4139752 ) 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 0.2415604), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4831208), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2415604), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4831208), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2415604), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4831208), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2415604), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4831208), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2415604), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4831208), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2415604), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4831208), 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: 144225 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 514, 92) NL pseudopotentials 1.04 Mb ( 257, 264) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2004) G-vector shells 0.01 Mb ( 1008) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 514, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.74 Mb ( 264, 2, 92) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 75.98179, renormalised to 76.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 59.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 15.0 secs total energy = -668.70998116 Ry Harris-Foulkes estimate = -669.31736173 Ry estimated scf accuracy < 0.82043925 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 5.0 total cpu time spent up to now is 26.3 secs total energy = -668.71091352 Ry Harris-Foulkes estimate = -669.37524010 Ry estimated scf accuracy < 1.50303545 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.4 total cpu time spent up to now is 34.9 secs total energy = -668.96710918 Ry Harris-Foulkes estimate = -669.09414199 Ry estimated scf accuracy < 0.30384315 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 6.5 total cpu time spent up to now is 46.1 secs total energy = -668.67743595 Ry Harris-Foulkes estimate = -669.34510538 Ry estimated scf accuracy < 9.70637475 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 5.4 total cpu time spent up to now is 56.3 secs total energy = -669.06077598 Ry Harris-Foulkes estimate = -669.06618852 Ry estimated scf accuracy < 0.03904260 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 4.5 total cpu time spent up to now is 63.9 secs total energy = -669.06393731 Ry Harris-Foulkes estimate = -669.06479759 Ry estimated scf accuracy < 0.01352763 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 70.5 secs total energy = -669.06412386 Ry Harris-Foulkes estimate = -669.06453999 Ry estimated scf accuracy < 0.00541849 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-06, avg # of iterations = 5.6 total cpu time spent up to now is 78.8 secs total energy = -669.06455219 Ry Harris-Foulkes estimate = -669.06459192 Ry estimated scf accuracy < 0.00057756 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 5.7 total cpu time spent up to now is 90.8 secs total energy = -669.06494172 Ry Harris-Foulkes estimate = -669.06494409 Ry estimated scf accuracy < 0.00001173 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 4.9 total cpu time spent up to now is 101.3 secs total energy = -669.06494633 Ry Harris-Foulkes estimate = -669.06494759 Ry estimated scf accuracy < 0.00001042 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.1 total cpu time spent up to now is 107.2 secs total energy = -669.06494691 Ry Harris-Foulkes estimate = -669.06494697 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 5.9 total cpu time spent up to now is 120.4 secs total energy = -669.06494724 Ry Harris-Foulkes estimate = -669.06494730 Ry estimated scf accuracy < 0.00000151 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.1 total cpu time spent up to now is 126.2 secs total energy = -669.06494717 Ry Harris-Foulkes estimate = -669.06494725 Ry estimated scf accuracy < 0.00000077 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 3.9 total cpu time spent up to now is 134.8 secs total energy = -669.06494722 Ry Harris-Foulkes estimate = -669.06494722 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 3.4 total cpu time spent up to now is 142.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18113 PWs) bands (ev): -81.2155 -81.2155 -81.2063 -81.2063 -46.9000 -46.9000 -46.8746 -46.8746 -45.1992 -45.1992 -45.1377 -45.1377 -45.1376 -45.1376 -45.1285 -45.1285 -2.3751 -2.3751 0.8838 0.8838 3.7210 3.7210 5.1177 5.1177 5.1392 5.1392 5.1842 5.1842 6.8958 6.8958 6.9112 6.9112 7.3500 7.3500 7.8040 7.8040 7.9099 7.9099 7.9322 7.9322 7.9531 7.9531 8.4057 8.4057 8.4295 8.4295 8.4927 8.4927 8.6450 8.6450 8.7017 8.7017 8.7048 8.7048 9.2294 9.2294 9.2427 9.2427 9.2664 9.2664 9.3136 9.3136 9.7514 9.7514 9.7853 9.7853 9.8057 9.8057 9.8733 9.8733 9.9067 9.9067 10.1842 10.1842 10.1873 10.1873 10.6559 10.6559 10.7659 10.7659 10.8556 10.8556 10.9219 10.9219 10.9232 10.9232 11.4851 11.4851 11.6039 11.6039 11.9126 11.9126 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 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 0.2416 ( 18089 PWs) bands (ev): -81.2144 -81.2144 -81.2071 -81.2071 -46.8974 -46.8974 -46.8769 -46.8769 -45.1934 -45.1934 -45.1435 -45.1435 -45.1368 -45.1368 -45.1294 -45.1294 -2.1921 -2.1921 0.2272 0.2272 4.6140 4.6140 5.2253 5.2253 5.2420 5.2420 5.4251 5.4251 6.5965 6.5965 6.6086 6.6086 7.5664 7.5664 7.7605 7.7605 7.8192 7.8192 8.0352 8.0352 8.0701 8.0701 8.0742 8.0742 8.4377 8.4377 8.4875 8.4875 8.5299 8.5299 8.8178 8.8178 8.8226 8.8226 9.1910 9.1910 9.3057 9.3057 9.3486 9.3486 9.3933 9.3933 9.7288 9.7288 9.7474 9.7474 9.7911 9.7911 9.8210 9.8210 10.0738 10.0738 10.0870 10.0870 10.1701 10.1701 10.3807 10.3807 10.4315 10.4315 10.7429 10.7429 11.2055 11.2055 11.2091 11.2091 11.3795 11.3795 11.8668 11.8668 11.9626 11.9626 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 0.0263 0.0263 0.0006 0.0006 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 0.4831 ( 18036 PWs) bands (ev): -81.2116 -81.2116 -81.2094 -81.2094 -46.8909 -46.8909 -46.8829 -46.8829 -45.1782 -45.1782 -45.1590 -45.1590 -45.1344 -45.1344 -45.1317 -45.1317 -1.6555 -1.6555 -0.8081 -0.8081 5.5459 5.5459 5.5519 5.5519 6.0415 6.0415 6.0439 6.0439 6.0474 6.0474 6.1424 6.1424 7.4664 7.4664 7.6297 7.6297 7.6758 7.6758 8.0941 8.0941 8.3525 8.3525 8.3647 8.3647 8.4086 8.4086 8.4409 8.4409 8.6556 8.6556 8.6791 8.6791 8.7108 8.7108 8.7822 8.7822 9.1182 9.1182 9.1969 9.1969 9.4539 9.4539 9.5263 9.5263 9.5856 9.5856 9.6329 9.6329 9.8845 9.8845 9.9172 9.9172 10.1067 10.1067 10.1393 10.1393 10.4340 10.4340 10.4434 10.4434 10.8277 10.8277 10.8529 10.8529 11.1601 11.1601 11.6312 11.6312 11.7430 11.7430 11.8375 11.8375 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 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 18067 PWs) bands (ev): -81.2149 -81.2149 -81.2063 -81.2063 -46.9000 -46.9000 -46.8745 -46.8745 -45.1991 -45.1991 -45.1376 -45.1376 -45.1374 -45.1374 -45.1285 -45.1285 -2.3552 -2.3552 0.8864 0.8864 3.7553 3.7553 4.5281 4.5281 5.2153 5.2153 5.9230 5.9230 6.8016 6.8016 6.9217 6.9217 7.1546 7.1546 7.8297 7.8297 7.8670 7.8670 8.0453 8.0453 8.0720 8.0720 8.0816 8.0816 8.3528 8.3528 8.3984 8.3984 8.5652 8.5652 8.6722 8.6722 8.6943 8.6943 8.9470 8.9470 9.2552 9.2552 9.4209 9.4209 9.4686 9.4686 9.6599 9.6599 9.7523 9.7523 9.8513 9.8513 9.9505 9.9505 10.0856 10.0856 10.1149 10.1149 10.3125 10.3125 10.3197 10.3197 10.5932 10.5932 10.7735 10.7735 10.8896 10.8896 11.4544 11.4544 11.5006 11.5006 11.7595 11.7595 11.9745 11.9746 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 0.8021 0.8021 0.7054 0.7054 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 0.2500 0.2416 ( 18029 PWs) bands (ev): -81.2137 -81.2137 -81.2071 -81.2071 -46.8974 -46.8974 -46.8767 -46.8767 -45.1934 -45.1934 -45.1434 -45.1434 -45.1367 -45.1367 -45.1294 -45.1294 -2.1751 -2.1751 0.2280 0.2280 4.6678 4.6678 4.7353 4.7353 5.2918 5.2918 6.0694 6.0694 6.5538 6.5538 6.6134 6.6134 7.4148 7.4148 7.6919 7.6919 7.9110 7.9110 7.9165 7.9165 8.1543 8.1543 8.2104 8.2104 8.3277 8.3277 8.3845 8.3845 8.5009 8.5009 8.6259 8.6259 8.8854 8.8854 9.0815 9.0815 9.2522 9.2522 9.3868 9.3868 9.4179 9.4179 9.4873 9.4873 9.6832 9.6832 9.8158 9.8158 9.8818 9.8818 10.0687 10.0687 10.0979 10.0979 10.1921 10.1921 10.3621 10.3621 10.4203 10.4203 10.8893 10.8893 11.0459 11.0459 11.0920 11.0920 11.3539 11.3539 11.6536 11.6536 11.8069 11.8069 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 0.0957 0.0957 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4831 ( 18020 PWs) bands (ev): -81.2115 -81.2115 -81.2092 -81.2092 -46.8909 -46.8909 -46.8829 -46.8829 -45.1782 -45.1782 -45.1590 -45.1590 -45.1344 -45.1344 -45.1317 -45.1317 -1.6456 -1.6456 -0.8050 -0.8050 5.2938 5.2938 5.5353 5.5353 5.9495 5.9495 5.9883 5.9883 6.3881 6.3881 6.5512 6.5512 7.3575 7.3575 7.6838 7.6838 7.7557 7.7557 8.0985 8.0985 8.2741 8.2741 8.3441 8.3441 8.3923 8.3923 8.4280 8.4280 8.6297 8.6297 8.6509 8.6509 8.6942 8.6942 8.8223 8.8223 8.9973 8.9973 9.0574 9.0574 9.3281 9.3281 9.4076 9.4076 9.4809 9.4809 9.6894 9.6894 9.7470 9.7470 9.8329 9.8329 9.9250 9.9250 10.1080 10.1080 10.3324 10.3324 10.6996 10.6996 10.7467 10.7467 10.8629 10.8629 11.2639 11.2639 11.4694 11.4694 11.6535 11.6535 11.7808 11.7808 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 0.4856 0.4856 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 = 0.0000-0.5000 0.0000 ( 18030 PWs) bands (ev): -81.2143 -81.2143 -81.2065 -81.2065 -46.9001 -46.9001 -46.8743 -46.8743 -45.1992 -45.1992 -45.1375 -45.1375 -45.1373 -45.1373 -45.1286 -45.1286 -2.3351 -2.3351 0.8889 0.8889 3.7898 3.7898 4.2870 4.2870 5.3153 5.3153 6.4068 6.4068 6.7204 6.7204 6.8957 6.8957 6.9397 6.9397 7.7000 7.7000 7.8953 7.8953 7.9951 7.9951 8.0615 8.0615 8.1778 8.1778 8.2046 8.2046 8.3553 8.3553 8.3843 8.3843 8.6726 8.6726 8.7528 8.7528 8.8038 8.8038 9.1214 9.1214 9.2281 9.2281 9.6404 9.6404 9.7279 9.7279 9.7411 9.7411 9.8454 9.8454 10.0462 10.0462 10.1514 10.1514 10.3566 10.3566 10.3769 10.3769 10.4201 10.4201 10.6189 10.6189 10.6663 10.6663 10.9083 10.9083 11.2783 11.2783 11.5242 11.5242 11.7095 11.7095 11.9107 11.9107 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 0.1371 0.1371 0.0346 0.0346 0.0015 0.0015 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 = 0.0000-0.5000 0.2416 ( 18022 PWs) bands (ev): -81.2138 -81.2138 -81.2070 -81.2070 -46.8974 -46.8974 -46.8767 -46.8767 -45.1934 -45.1934 -45.1434 -45.1434 -45.1367 -45.1367 -45.1294 -45.1294 -2.1580 -2.1580 0.2289 0.2289 4.5190 4.5190 4.7243 4.7243 5.3555 5.3555 6.3012 6.3012 6.6266 6.6266 6.8574 6.8574 7.0966 7.0966 7.6603 7.6603 7.7579 7.7579 8.0182 8.0182 8.1478 8.1478 8.1577 8.1577 8.2855 8.2855 8.3077 8.3077 8.5440 8.5440 8.6653 8.6653 8.7371 8.7371 8.7833 8.7833 9.1937 9.1937 9.4110 9.4110 9.4809 9.4809 9.5524 9.5524 9.6499 9.6499 9.8627 9.8627 9.8853 9.8853 9.9231 9.9231 10.2192 10.2192 10.2438 10.2438 10.5000 10.5000 10.5462 10.5462 10.6508 10.6508 10.9245 10.9245 11.1552 11.1552 11.2613 11.2613 11.5639 11.5639 11.7462 11.7462 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 0.9997 0.9997 0.9984 0.9984 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 = 0.0000-0.5000 0.4831 ( 18010 PWs) bands (ev): -81.2115 -81.2115 -81.2091 -81.2091 -46.8909 -46.8909 -46.8829 -46.8829 -45.1782 -45.1782 -45.1590 -45.1590 -45.1344 -45.1344 -45.1316 -45.1316 -1.6357 -1.6357 -0.8020 -0.8020 5.1662 5.1662 5.5234 5.5234 5.8781 5.8781 6.0429 6.0429 6.5220 6.5220 7.0678 7.0678 7.2965 7.2965 7.5335 7.5335 7.7943 7.7943 8.1988 8.1988 8.2313 8.2313 8.2473 8.2473 8.4062 8.4062 8.4253 8.4253 8.4817 8.4817 8.6036 8.6036 8.6473 8.6473 8.7515 8.7515 8.8362 8.8362 8.8762 8.8762 9.2682 9.2682 9.3412 9.3412 9.5366 9.5366 9.6574 9.6574 9.7495 9.7495 10.0055 10.0055 10.0079 10.0079 10.0557 10.0557 10.2728 10.2728 10.6683 10.6683 10.8767 10.8767 10.9119 10.9119 11.0695 11.0695 11.0957 11.0957 11.2086 11.2086 11.4191 11.4191 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 0.9869 0.9869 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 = 0.2500 0.2500-0.0000 ( 18034 PWs) bands (ev): -81.2145 -81.2145 -81.2063 -81.2063 -46.9000 -46.9000 -46.8743 -46.8743 -45.1992 -45.1992 -45.1375 -45.1375 -45.1373 -45.1373 -45.1285 -45.1285 -2.3377 -2.3377 0.8878 0.8878 3.7848 3.7848 4.5771 4.5771 4.9491 4.9491 6.1786 6.1786 6.8122 6.8122 6.9321 6.9321 7.1816 7.1816 7.7008 7.7008 7.8845 7.8845 8.0090 8.0090 8.0488 8.0488 8.0982 8.0982 8.2056 8.2056 8.2958 8.2958 8.5990 8.5990 8.6499 8.6499 8.7149 8.7149 8.9101 8.9101 9.0765 9.0765 9.2794 9.2794 9.4822 9.4822 9.7109 9.7109 9.7917 9.7917 9.8509 9.8509 9.9850 9.9850 10.1250 10.1250 10.2562 10.2562 10.3004 10.3004 10.4295 10.4295 10.6021 10.6021 10.7091 10.7091 11.0000 11.0000 11.4807 11.4807 11.5577 11.5577 11.7028 11.7028 11.7427 11.7427 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 0.9961 0.9961 0.9081 0.9081 0.0007 0.0007 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 = 0.2500 0.2500 0.2416 ( 18029 PWs) bands (ev): -81.2136 -81.2136 -81.2071 -81.2071 -46.8975 -46.8975 -46.8767 -46.8767 -45.1934 -45.1934 -45.1434 -45.1434 -45.1366 -45.1366 -45.1294 -45.1294 -2.1602 -2.1602 0.2284 0.2284 4.7092 4.7092 4.7766 4.7766 5.0855 5.0855 6.2451 6.2451 6.5853 6.5853 6.6189 6.6189 7.5354 7.5354 7.6193 7.6193 7.8645 7.8645 7.9343 7.9343 8.1329 8.1329 8.1395 8.1395 8.1996 8.1996 8.3347 8.3347 8.5758 8.5758 8.6224 8.6224 8.8522 8.8522 9.0386 9.0386 9.1187 9.1187 9.2940 9.2940 9.3294 9.3294 9.5856 9.5856 9.7142 9.7142 9.7708 9.7708 9.8556 9.8556 9.9866 9.9866 10.0519 10.0519 10.1935 10.1935 10.5152 10.5152 10.5839 10.5839 10.7623 10.7623 11.1087 11.1087 11.2122 11.2122 11.3512 11.3512 11.4725 11.4725 11.7954 11.7954 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 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 = 0.2500 0.2500 0.4831 ( 18037 PWs) bands (ev): -81.2118 -81.2118 -81.2092 -81.2092 -46.8909 -46.8909 -46.8830 -46.8830 -45.1782 -45.1782 -45.1591 -45.1591 -45.1344 -45.1344 -45.1316 -45.1316 -1.6371 -1.6371 -0.8026 -0.8026 5.3115 5.3115 5.4607 5.4607 5.9693 5.9693 5.9783 5.9783 6.4856 6.4856 6.6622 6.6622 7.1677 7.1677 7.8648 7.8648 8.0272 8.0272 8.1178 8.1178 8.2304 8.2304 8.2632 8.2632 8.3454 8.3454 8.3781 8.3781 8.5129 8.5129 8.6517 8.6517 8.6720 8.6720 8.7133 8.7133 8.9881 8.9881 9.0816 9.0816 9.1343 9.1343 9.1901 9.1901 9.4306 9.4306 9.5597 9.5597 9.8772 9.8772 9.9041 9.9041 10.0328 10.0328 10.0994 10.0994 10.3289 10.3289 10.6365 10.6365 10.9658 10.9658 11.0176 11.0176 11.0508 11.0508 11.3411 11.3411 11.4923 11.4923 11.5176 11.5176 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 0.5499 0.5499 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 = 0.2500-0.5000 0.0000 ( 18018 PWs) bands (ev): -81.2143 -81.2143 -81.2064 -81.2064 -46.9000 -46.9000 -46.8743 -46.8743 -45.1992 -45.1992 -45.1375 -45.1375 -45.1373 -45.1373 -45.1286 -45.1286 -2.3199 -2.3199 0.8892 0.8892 3.8151 3.8151 4.4835 4.4835 4.9995 4.9995 6.1747 6.1747 6.8198 6.8198 6.9485 6.9485 7.2609 7.2609 7.5977 7.5977 7.8503 7.8503 7.8638 7.8638 7.9981 7.9981 8.0735 8.0735 8.1670 8.1670 8.3672 8.3672 8.6518 8.6518 8.6787 8.6787 8.7379 8.7379 8.7618 8.7618 9.1047 9.1047 9.1933 9.1933 9.4391 9.4391 9.5581 9.5581 9.7894 9.7894 9.8438 9.8438 10.1313 10.1313 10.2402 10.2402 10.2666 10.2666 10.2871 10.2871 10.4490 10.4490 10.7689 10.7689 10.8671 10.8671 11.0611 11.0611 11.3824 11.3824 11.4679 11.4679 11.4789 11.4789 11.5906 11.5906 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 0.9988 0.9988 0.9917 0.9917 0.9633 0.9633 0.0002 0.0002 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 = 0.2500-0.5000 0.2416 ( 18046 PWs) bands (ev): -81.2139 -81.2139 -81.2071 -81.2071 -46.8975 -46.8975 -46.8768 -46.8768 -45.1934 -45.1934 -45.1434 -45.1434 -45.1367 -45.1367 -45.1294 -45.1294 -2.1452 -2.1452 0.2287 0.2287 4.6902 4.6902 4.7579 4.7579 5.1233 5.1233 6.2059 6.2059 6.6113 6.6113 6.7458 6.7458 7.5111 7.5111 7.5812 7.5812 7.7191 7.7191 7.9783 7.9783 8.0173 8.0173 8.1270 8.1270 8.1911 8.1911 8.3729 8.3729 8.6147 8.6147 8.7425 8.7425 8.8070 8.8070 8.8829 8.8829 9.1422 9.1422 9.1985 9.1985 9.3352 9.3352 9.4779 9.4779 9.6111 9.6111 9.7293 9.7293 9.8493 9.8493 10.0069 10.0069 10.1503 10.1503 10.4183 10.4183 10.5082 10.5082 10.6830 10.6830 10.7051 10.7051 11.0881 11.0881 11.1572 11.1572 11.3807 11.3807 11.4853 11.4853 11.5641 11.5641 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 0.0017 0.0017 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 = 0.2500-0.5000 0.4831 ( 18024 PWs) bands (ev): -81.2118 -81.2118 -81.2091 -81.2091 -46.8909 -46.8909 -46.8830 -46.8830 -45.1782 -45.1782 -45.1591 -45.1591 -45.1345 -45.1345 -45.1316 -45.1316 -1.6285 -1.6285 -0.8003 -0.8003 5.2800 5.2800 5.4680 5.4680 5.9308 5.9308 6.0521 6.0521 6.5441 6.5441 6.7740 6.7740 7.0606 7.0606 7.9141 7.9141 7.9800 7.9800 8.1559 8.1559 8.1995 8.1995 8.2925 8.2925 8.3219 8.3219 8.3798 8.3798 8.4922 8.4922 8.6471 8.6471 8.7058 8.7058 8.7700 8.7700 8.8143 8.8143 8.9178 8.9178 9.1418 9.1418 9.1904 9.1904 9.4238 9.4238 9.4536 9.4536 9.7331 9.7331 9.9944 9.9944 10.0373 10.0373 10.2459 10.2459 10.5742 10.5742 10.7789 10.7789 10.7929 10.7929 10.9664 10.9664 11.0150 11.0150 11.0669 11.0669 11.2547 11.2547 11.2935 11.2935 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 0.9982 0.9982 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 =-0.5000-0.5000 0.0000 ( 18016 PWs) bands (ev): -81.2147 -81.2147 -81.2060 -81.2060 -46.8999 -46.8999 -46.8744 -46.8744 -45.1991 -45.1991 -45.1376 -45.1376 -45.1374 -45.1374 -45.1285 -45.1285 -2.3045 -2.3045 0.8895 0.8895 3.8428 3.8428 4.7542 4.7542 4.7828 4.7828 5.8326 5.8326 6.9494 6.9494 6.9644 6.9644 7.5766 7.5766 7.5816 7.5816 7.5953 7.5953 7.6621 7.6621 7.7722 7.7722 8.0041 8.0041 8.4153 8.4153 8.4561 8.4561 8.5477 8.5477 8.7081 8.7081 8.8088 8.8088 9.1405 9.1405 9.2512 9.2512 9.2572 9.2572 9.2577 9.2577 9.2919 9.2919 9.8007 9.8007 9.8269 9.8269 9.8479 9.8479 10.0799 10.0799 10.3248 10.3248 10.4887 10.4887 10.4961 10.4961 10.9233 10.9233 10.9239 10.9239 11.1323 11.1323 11.1733 11.1733 11.4003 11.4003 11.4471 11.4471 11.4744 11.4744 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 0.6221 0.6221 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 =-0.5000-0.5000 0.2416 ( 18052 PWs) bands (ev): -81.2137 -81.2137 -81.2074 -81.2074 -46.8976 -46.8976 -46.8767 -46.8767 -45.1935 -45.1935 -45.1434 -45.1434 -45.1367 -45.1367 -45.1295 -45.1295 -2.1323 -2.1323 0.2286 0.2286 4.7855 4.7855 4.9249 4.9249 4.9500 4.9500 5.9937 5.9937 6.6696 6.6696 6.6764 6.6764 7.4680 7.4680 7.7214 7.7214 7.8058 7.8058 7.8121 7.8121 7.8166 7.8166 8.0495 8.0495 8.4111 8.4111 8.4374 8.4374 8.6295 8.6295 8.7814 8.7814 8.7997 8.7997 9.1116 9.1116 9.1855 9.1855 9.1913 9.1913 9.2509 9.2509 9.2879 9.2879 9.4370 9.4370 9.7884 9.7884 9.8180 9.8180 9.9151 9.9151 10.3240 10.3240 10.3276 10.3276 10.3709 10.3709 10.9674 10.9674 10.9814 10.9814 11.0586 11.0586 11.2240 11.2240 11.2721 11.2721 11.3954 11.3954 11.4106 11.4106 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 0.6362 0.6362 0.5726 0.5726 0.0525 0.0525 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 =-0.5000-0.5000 0.4831 ( 17992 PWs) bands (ev): -81.2113 -81.2113 -81.2092 -81.2092 -46.8909 -46.8909 -46.8828 -46.8828 -45.1782 -45.1782 -45.1590 -45.1590 -45.1343 -45.1343 -45.1316 -45.1316 -1.6213 -1.6213 -0.7985 -0.7985 5.4053 5.4053 5.4214 5.4214 6.0687 6.0687 6.0733 6.0733 6.4208 6.4208 6.5638 6.5638 6.9593 6.9593 7.9397 7.9397 8.1548 8.1548 8.1665 8.1665 8.2077 8.2077 8.2189 8.2189 8.2400 8.2400 8.4736 8.4736 8.4785 8.4785 8.6439 8.6439 8.7916 8.7916 8.8501 8.8501 8.8751 8.8751 9.0400 9.0400 9.0633 9.0633 9.1641 9.1641 9.2042 9.2042 9.2548 9.2548 9.8648 9.8648 9.8920 9.8920 10.2399 10.2399 10.2587 10.2587 10.5540 10.5540 10.8322 10.8322 10.8953 10.8953 10.9665 10.9665 11.0692 11.0692 11.0838 11.0838 11.2313 11.2313 11.2375 11.2375 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 0.9988 0.9988 0.9953 0.9953 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 10.3316 ev ! total energy = -669.06494722 Ry Harris-Foulkes estimate = -669.06494722 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -560.58724108 Ry hartree contribution = 320.92497971 Ry xc contribution = -119.00462486 Ry ewald contribution = -310.39740930 Ry smearing contrib. (-TS) = -0.00065168 Ry convergence has been achieved in 15 iterations Writing output data file Zr4CoP.save init_run : 5.02s CPU 5.18s WALL ( 1 calls) electrons : 134.75s CPU 136.31s WALL ( 1 calls) Called by init_run: wfcinit : 4.73s CPU 4.83s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 119.40s CPU 120.62s WALL ( 15 calls) sum_band : 14.25s CPU 14.48s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.07s WALL ( 16 calls) newd : 0.99s CPU 1.01s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.36s WALL ( 558 calls) cegterg : 115.26s CPU 116.33s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.70s WALL ( 270 calls) addusdens : 0.43s CPU 0.44s WALL ( 15 calls) Called by *egterg: h_psi : 74.22s CPU 75.21s WALL ( 1399 calls) s_psi : 3.53s CPU 3.63s WALL ( 1399 calls) g_psi : 0.10s CPU 0.15s WALL ( 1111 calls) cdiaghg : 26.27s CPU 26.22s WALL ( 1381 calls) cegterg:over : 5.43s CPU 5.43s WALL ( 1111 calls) cegterg:upda : 4.58s CPU 4.62s WALL ( 1111 calls) cegterg:last : 1.81s CPU 1.84s WALL ( 288 calls) cdiaghg:chol : 1.29s CPU 1.19s WALL ( 1381 calls) cdiaghg:inve : 0.77s CPU 0.82s WALL ( 1381 calls) cdiaghg:para : 1.64s CPU 1.67s WALL ( 2762 calls) Called by h_psi: h_psi:vloc : 63.49s CPU 64.45s WALL ( 1399 calls) h_psi:vnl : 10.48s CPU 10.53s WALL ( 1399 calls) add_vuspsi : 5.22s CPU 5.25s WALL ( 1399 calls) General routines calbec : 6.96s CPU 7.00s WALL ( 1669 calls) fft : 0.12s CPU 0.13s WALL ( 300 calls) fftw : 71.63s CPU 72.82s WALL ( 341272 calls) Parallel routines fft_scatter : 43.51s CPU 44.18s WALL ( 341572 calls) PWSCF : 2m26.05s CPU 2m29.93s WALL This run was terminated on: 10:22: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=