Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:22:42 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 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 57 57 16 1700 1700 255 Max 58 58 17 1704 1704 258 Sum 2053 2053 583 61239 61239 9257 bravais-lattice index = 14 lattice parameter (alat) = 9.6410 a.u. unit-cell volume = 633.6443 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.640958 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Zr 4.00 91.22400 Zr( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 452, 76) NL pseudopotentials 0.58 Mb ( 226, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 452, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99000, renormalised to 64.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 13.6 secs total energy = -697.68710248 Ry Harris-Foulkes estimate = -706.46622699 Ry estimated scf accuracy < 10.50227713 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 28.3 secs total energy = -700.28343924 Ry Harris-Foulkes estimate = -721.46932287 Ry estimated scf accuracy < 62.76532031 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 38.4 secs total energy = -705.16614644 Ry Harris-Foulkes estimate = -705.32701155 Ry estimated scf accuracy < 4.37508122 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 44.4 secs total energy = -704.92307476 Ry Harris-Foulkes estimate = -705.21610831 Ry estimated scf accuracy < 3.86420495 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 50.4 secs total energy = -704.29530435 Ry Harris-Foulkes estimate = -705.00221959 Ry estimated scf accuracy < 3.44567562 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 4.0 total cpu time spent up to now is 58.1 secs total energy = -704.64481169 Ry Harris-Foulkes estimate = -704.67606803 Ry estimated scf accuracy < 0.06224625 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 7.2 total cpu time spent up to now is 72.2 secs total energy = -704.70521482 Ry Harris-Foulkes estimate = -704.82222092 Ry estimated scf accuracy < 0.58814872 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 6.4 total cpu time spent up to now is 85.7 secs total energy = -704.76886174 Ry Harris-Foulkes estimate = -704.77150590 Ry estimated scf accuracy < 0.02255008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 2.1 total cpu time spent up to now is 92.3 secs total energy = -704.75974628 Ry Harris-Foulkes estimate = -704.77025997 Ry estimated scf accuracy < 0.02742420 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 5.8 total cpu time spent up to now is 103.4 secs total energy = -704.76976840 Ry Harris-Foulkes estimate = -704.77166113 Ry estimated scf accuracy < 0.03944358 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 109.5 secs total energy = -704.76500291 Ry Harris-Foulkes estimate = -704.76994987 Ry estimated scf accuracy < 0.02952563 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 3.2 total cpu time spent up to now is 116.8 secs total energy = -704.76714236 Ry Harris-Foulkes estimate = -704.76730358 Ry estimated scf accuracy < 0.00062585 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.78E-07, avg # of iterations = 10.0 total cpu time spent up to now is 132.4 secs total energy = -704.76790947 Ry Harris-Foulkes estimate = -704.76795250 Ry estimated scf accuracy < 0.00166532 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.78E-07, avg # of iterations = 4.5 total cpu time spent up to now is 140.0 secs total energy = -704.76792178 Ry Harris-Foulkes estimate = -704.76791160 Ry estimated scf accuracy < 0.00144012 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 1.4 total cpu time spent up to now is 146.1 secs total energy = -704.76793172 Ry Harris-Foulkes estimate = -704.76792220 Ry estimated scf accuracy < 0.00148399 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 152.2 secs total energy = -704.76788389 Ry Harris-Foulkes estimate = -704.76793197 Ry estimated scf accuracy < 0.00153155 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 158.3 secs total energy = -704.76775129 Ry Harris-Foulkes estimate = -704.76788748 Ry estimated scf accuracy < 0.00122727 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 1.9 total cpu time spent up to now is 164.8 secs total energy = -704.76771730 Ry Harris-Foulkes estimate = -704.76778055 Ry estimated scf accuracy < 0.00039437 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 5.1 total cpu time spent up to now is 173.3 secs total energy = -704.76777231 Ry Harris-Foulkes estimate = -704.76777254 Ry estimated scf accuracy < 0.00000523 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 6.9 total cpu time spent up to now is 187.4 secs total energy = -704.76777788 Ry Harris-Foulkes estimate = -704.76779578 Ry estimated scf accuracy < 0.00008920 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 5.4 total cpu time spent up to now is 200.6 secs total energy = -704.76778729 Ry Harris-Foulkes estimate = -704.76778738 Ry estimated scf accuracy < 0.00000164 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 206.6 secs total energy = -704.76778720 Ry Harris-Foulkes estimate = -704.76778731 Ry estimated scf accuracy < 0.00000127 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 212.6 secs total energy = -704.76778716 Ry Harris-Foulkes estimate = -704.76778722 Ry estimated scf accuracy < 0.00000058 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-10, avg # of iterations = 3.5 total cpu time spent up to now is 219.7 secs total energy = -704.76778716 Ry Harris-Foulkes estimate = -704.76778719 Ry estimated scf accuracy < 0.00000016 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 5.4 total cpu time spent up to now is 229.9 secs total energy = -704.76778723 Ry Harris-Foulkes estimate = -704.76778724 Ry estimated scf accuracy < 0.00000011 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 1.0 total cpu time spent up to now is 235.9 secs total energy = -704.76778722 Ry Harris-Foulkes estimate = -704.76778723 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-11, avg # of iterations = 4.4 total cpu time spent up to now is 244.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -57.5845 -57.5845 -57.4630 -57.4630 -57.4630 -57.4630 -57.4630 -57.4630 -29.7400 -29.7400 -29.6258 -29.6258 -29.6258 -29.6258 -29.3999 -29.3999 -28.7453 -28.7453 -28.7016 -28.7016 -28.7016 -28.7016 -28.6598 -28.6598 -28.4352 -28.4352 -28.4352 -28.4352 -28.3178 -28.3178 -28.3178 -28.3178 6.9146 6.9146 9.8424 9.8424 10.5788 10.5788 10.5864 10.5864 10.5864 10.5864 11.5366 11.5366 11.6045 11.6045 11.6045 11.6045 11.9550 11.9550 11.9550 11.9550 12.6099 12.6099 12.6099 12.6099 13.5086 13.5086 13.5773 13.5773 13.5773 13.5773 14.0888 14.0888 14.0888 14.0888 14.1421 14.1421 14.4001 14.4001 14.4001 14.4001 14.5273 14.5273 14.5273 14.5273 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 7658 PWs) bands (ev): -57.5778 -57.5778 -57.4640 -57.4640 -57.4588 -57.4588 -57.4588 -57.4588 -29.7214 -29.7214 -29.6228 -29.6228 -29.6141 -29.6141 -29.4064 -29.4064 -28.7431 -28.7431 -28.6990 -28.6990 -28.6838 -28.6838 -28.6560 -28.6560 -28.4499 -28.4499 -28.4363 -28.4363 -28.3482 -28.3482 -28.3222 -28.3222 7.2191 7.2191 9.9645 9.9645 10.6087 10.6087 10.6155 10.6155 10.6801 10.6801 11.3002 11.3002 11.6146 11.6146 11.6452 11.6452 12.0305 12.0305 12.0312 12.0312 12.7080 12.7080 12.7167 12.7167 13.1636 13.1636 13.2861 13.2861 13.3220 13.3220 14.0958 14.0958 14.1503 14.1503 14.1988 14.1988 14.4079 14.4079 14.4233 14.4233 14.5372 14.5372 14.6840 14.6840 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 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 0.4082 ( 7675 PWs) bands (ev): -57.5626 -57.5626 -57.4808 -57.4808 -57.4590 -57.4590 -57.4590 -57.4590 -29.6889 -29.6889 -29.6181 -29.6181 -29.5795 -29.5795 -29.4278 -29.4278 -28.7475 -28.7475 -28.6979 -28.6979 -28.6370 -28.6370 -28.6277 -28.6277 -28.4958 -28.4958 -28.4415 -28.4415 -28.4223 -28.4223 -28.3295 -28.3295 8.0554 8.0554 9.9748 9.9748 10.6928 10.6928 10.7045 10.7045 10.7432 10.7432 10.9946 10.9946 11.8103 11.8103 11.8249 11.8249 12.1864 12.1864 12.1896 12.1896 12.5095 12.5095 12.5785 12.5785 12.5863 12.5863 13.0361 13.0361 13.0601 13.0601 13.2914 13.2914 14.2662 14.2662 14.2937 14.2937 14.4792 14.4792 14.5009 14.5009 14.5067 14.5067 14.7086 14.7086 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 0.9998 0.9998 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 0.0000-0.6124 ( 7648 PWs) bands (ev): -57.5514 -57.5514 -57.4893 -57.4893 -57.4578 -57.4578 -57.4578 -57.4578 -29.6755 -29.6755 -29.6155 -29.6155 -29.5478 -29.5478 -29.4484 -29.4484 -28.7525 -28.7525 -28.6983 -28.6983 -28.5888 -28.5888 -28.5863 -28.5863 -28.5462 -28.5462 -28.4836 -28.4836 -28.4399 -28.4399 -28.3322 -28.3322 8.9711 8.9711 9.4526 9.4526 10.3998 10.3998 10.7616 10.7616 10.7772 10.7772 11.3350 11.3350 11.9726 11.9726 11.9778 11.9778 12.3135 12.3135 12.3216 12.3216 12.3493 12.3493 12.3726 12.3726 12.3748 12.3748 12.6313 12.6313 12.8810 12.8810 12.9044 12.9044 14.4234 14.4234 14.4420 14.4420 14.4929 14.4929 14.7144 14.7144 14.7360 14.7360 14.8033 14.8035 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 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 0.1925-0.0680 ( 7658 PWs) bands (ev): -57.5778 -57.5778 -57.4640 -57.4640 -57.4588 -57.4588 -57.4587 -57.4587 -29.7214 -29.7214 -29.6228 -29.6228 -29.6141 -29.6141 -29.4064 -29.4064 -28.7431 -28.7431 -28.6990 -28.6990 -28.6839 -28.6839 -28.6560 -28.6560 -28.4499 -28.4499 -28.4363 -28.4363 -28.3482 -28.3482 -28.3222 -28.3222 7.2191 7.2191 9.9645 9.9645 10.6087 10.6087 10.6155 10.6155 10.6801 10.6801 11.3002 11.3002 11.6146 11.6146 11.6452 11.6452 12.0305 12.0305 12.0312 12.0312 12.7080 12.7080 12.7167 12.7167 13.1636 13.1636 13.2861 13.2861 13.3220 13.3220 14.0958 14.0958 14.1503 14.1503 14.1988 14.1988 14.4079 14.4079 14.4233 14.4233 14.5372 14.5372 14.6840 14.6861 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 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 0.1925 0.1361 ( 7639 PWs) bands (ev): -57.5747 -57.5747 -57.4658 -57.4658 -57.4574 -57.4574 -57.4574 -57.4574 -29.7144 -29.7144 -29.6221 -29.6221 -29.6108 -29.6108 -29.4086 -29.4086 -28.7407 -28.7407 -28.6904 -28.6904 -28.6881 -28.6881 -28.6548 -28.6548 -28.4478 -28.4478 -28.4439 -28.4439 -28.3441 -28.3441 -28.3370 -28.3370 7.3190 7.3190 10.0324 10.0324 10.3637 10.3637 10.7918 10.7918 10.7934 10.7934 11.3618 11.3618 11.6298 11.6298 11.6688 11.6688 12.0321 12.0321 12.0664 12.0664 12.5384 12.5384 12.8205 12.8205 12.9284 12.9284 13.2649 13.2649 13.2939 13.2939 14.0504 14.0504 14.0664 14.0664 14.1306 14.1306 14.3642 14.3642 14.4535 14.4535 14.4939 14.4939 14.6996 14.6996 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 0.9998 0.9998 0.0000 0.0000 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 0.1925 0.3402 ( 7657 PWs) bands (ev): -57.5611 -57.5611 -57.4799 -57.4799 -57.4586 -57.4586 -57.4584 -57.4584 -29.6848 -29.6848 -29.6184 -29.6184 -29.5851 -29.5851 -29.4256 -29.4256 -28.7419 -28.7419 -28.6888 -28.6888 -28.6632 -28.6632 -28.6261 -28.6261 -28.4851 -28.4851 -28.4486 -28.4486 -28.3981 -28.3981 -28.3459 -28.3459 7.9737 7.9737 10.1639 10.1639 10.3104 10.3104 10.9641 10.9641 10.9803 10.9803 11.0863 11.0863 11.7686 11.7686 11.8546 11.8546 12.0796 12.0796 12.1916 12.1916 12.4785 12.4785 12.5060 12.5060 12.7754 12.7754 12.8316 12.8316 13.0472 13.0472 13.4815 13.4815 13.9609 13.9609 13.9905 13.9905 14.3345 14.3345 14.3918 14.3918 14.5444 14.5444 14.7008 14.7008 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 0.0056 0.0056 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 0.1925-0.6804 ( 7659 PWs) bands (ev): -57.5478 -57.5478 -57.4946 -57.4946 -57.4582 -57.4582 -57.4578 -57.4578 -29.6648 -29.6648 -29.6147 -29.6147 -29.5471 -29.5471 -29.4527 -29.4527 -28.7507 -28.7507 -28.6886 -28.6886 -28.6212 -28.6212 -28.5664 -28.5664 -28.5425 -28.5425 -28.4726 -28.4726 -28.4456 -28.4456 -28.3506 -28.3506 8.9520 8.9520 9.7622 9.7622 10.4643 10.4643 10.6393 10.6393 10.9658 10.9658 11.3575 11.3575 11.9279 11.9279 11.9446 11.9446 12.1503 12.1503 12.3203 12.3203 12.3518 12.3518 12.4169 12.4169 12.5172 12.5172 12.6138 12.6138 12.7526 12.7526 12.9019 12.9019 13.9758 13.9758 14.0355 14.0355 14.2468 14.2468 14.4640 14.4640 14.7397 14.7397 14.9344 14.9344 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 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 0.1925-0.4763 ( 7656 PWs) bands (ev): -57.5524 -57.5524 -57.4898 -57.4898 -57.4579 -57.4579 -57.4577 -57.4577 -29.6700 -29.6700 -29.6148 -29.6148 -29.5589 -29.5589 -29.4442 -29.4442 -28.7497 -28.7497 -28.6884 -28.6884 -28.6375 -28.6375 -28.5809 -28.5809 -28.5245 -28.5245 -28.4579 -28.4579 -28.4410 -28.4410 -28.3480 -28.3480 8.6191 8.6191 9.9786 9.9786 10.5285 10.5285 10.7201 10.7201 10.7319 10.7319 11.2433 11.2433 11.8433 11.8433 12.0619 12.0619 12.2396 12.2396 12.2987 12.2987 12.3188 12.3188 12.4513 12.4513 12.4591 12.4591 12.6588 12.6588 13.0076 13.0076 13.0399 13.0399 14.0023 14.0023 14.0360 14.0360 14.1451 14.1451 14.3849 14.3849 14.7848 14.7848 14.8359 14.8359 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 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 0.1925-0.2722 ( 7672 PWs) bands (ev): -57.5670 -57.5670 -57.4748 -57.4748 -57.4610 -57.4610 -57.4587 -57.4587 -29.6976 -29.6976 -29.6193 -29.6193 -29.5964 -29.5964 -29.4181 -29.4181 -28.7435 -28.7435 -28.6920 -28.6920 -28.6710 -28.6710 -28.6365 -28.6365 -28.4735 -28.4735 -28.4425 -28.4425 -28.3843 -28.3843 -28.3356 -28.3356 7.7002 7.7002 10.1095 10.1095 10.5560 10.5560 10.6025 10.6025 10.9477 10.9477 11.0243 11.0243 11.7126 11.7126 11.8025 11.8025 12.1282 12.1282 12.1312 12.1312 12.4506 12.4506 12.7934 12.7934 12.8776 12.8776 13.0351 13.0351 13.1349 13.1349 13.6606 13.6606 14.0631 14.0631 14.2054 14.2054 14.2719 14.2719 14.3025 14.3025 14.4443 14.4443 14.6252 14.6252 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 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 7675 PWs) bands (ev): -57.5626 -57.5626 -57.4808 -57.4808 -57.4590 -57.4590 -57.4590 -57.4590 -29.6889 -29.6889 -29.6181 -29.6181 -29.5795 -29.5795 -29.4278 -29.4278 -28.7475 -28.7475 -28.6979 -28.6979 -28.6370 -28.6370 -28.6278 -28.6278 -28.4958 -28.4958 -28.4415 -28.4415 -28.4223 -28.4223 -28.3295 -28.3295 8.0554 8.0554 9.9748 9.9748 10.6928 10.6928 10.7045 10.7045 10.7432 10.7432 10.9946 10.9946 11.8103 11.8103 11.8249 11.8249 12.1864 12.1864 12.1896 12.1896 12.5095 12.5095 12.5785 12.5785 12.5863 12.5863 13.0361 13.0361 13.0601 13.0601 13.2914 13.2914 14.2662 14.2662 14.2937 14.2937 14.4792 14.4792 14.5009 14.5009 14.5067 14.5067 14.7086 14.7086 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 0.9998 0.9998 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 0.3849 0.0680 ( 7657 PWs) bands (ev): -57.5611 -57.5611 -57.4799 -57.4799 -57.4586 -57.4586 -57.4584 -57.4584 -29.6848 -29.6848 -29.6184 -29.6184 -29.5851 -29.5851 -29.4256 -29.4256 -28.7418 -28.7418 -28.6888 -28.6888 -28.6632 -28.6632 -28.6261 -28.6261 -28.4851 -28.4851 -28.4486 -28.4486 -28.3981 -28.3981 -28.3459 -28.3459 7.9737 7.9737 10.1639 10.1639 10.3104 10.3104 10.9641 10.9641 10.9803 10.9803 11.0863 11.0863 11.7686 11.7686 11.8546 11.8546 12.0796 12.0796 12.1916 12.1916 12.4785 12.4785 12.5060 12.5060 12.7754 12.7754 12.8316 12.8316 13.0472 13.0472 13.4815 13.4815 13.9609 13.9609 13.9905 13.9905 14.3345 14.3345 14.3918 14.3918 14.5444 14.5444 14.7008 14.7008 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 0.0056 0.0056 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 0.3849 0.2722 ( 7668 PWs) bands (ev): -57.5535 -57.5535 -57.4909 -57.4909 -57.4578 -57.4578 -57.4577 -57.4577 -29.6630 -29.6630 -29.6191 -29.6191 -29.5667 -29.5667 -29.4400 -29.4400 -28.7304 -28.7304 -28.6937 -28.6937 -28.6473 -28.6473 -28.6143 -28.6143 -28.4931 -28.4931 -28.4756 -28.4756 -28.3930 -28.3930 -28.3808 -28.3808 8.4049 8.4049 10.0345 10.0345 10.5134 10.5134 11.1235 11.1235 11.2673 11.2673 11.2790 11.2790 11.6960 11.6960 12.0018 12.0018 12.0306 12.0306 12.2758 12.2758 12.3583 12.3583 12.4300 12.4300 12.4497 12.4497 12.6648 12.6648 12.6678 12.6678 13.2062 13.2062 13.6759 13.6759 13.7009 13.7009 14.3458 14.3458 14.4414 14.4414 14.5944 14.5944 14.7900 14.7900 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 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 0.3849-0.7485 ( 7654 PWs) bands (ev): -57.5372 -57.5372 -57.5065 -57.5065 -57.4570 -57.4570 -57.4562 -57.4562 -29.6439 -29.6439 -29.6182 -29.6182 -29.5314 -29.5314 -29.4686 -29.4686 -28.7400 -28.7400 -28.6811 -28.6811 -28.6257 -28.6257 -28.5650 -28.5650 -28.5457 -28.5457 -28.4838 -28.4838 -28.4311 -28.4311 -28.3854 -28.3854 9.1867 9.1867 9.9752 9.9752 10.5487 10.5487 10.7399 10.7399 11.4424 11.4424 11.4583 11.4583 11.7720 11.7720 11.9130 11.9130 11.9491 11.9491 12.2594 12.2594 12.3357 12.3357 12.3610 12.3610 12.4441 12.4441 12.6094 12.6094 12.6458 12.6458 12.7933 12.7933 13.4342 13.4342 13.5632 13.5632 14.2514 14.2514 14.2912 14.2912 14.6638 14.6639 14.7972 14.7972 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 0.1538 0.1538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 7630 PWs) bands (ev): -57.5356 -57.5356 -57.5048 -57.5048 -57.4562 -57.4562 -57.4558 -57.4558 -29.6475 -29.6475 -29.6138 -29.6138 -29.5285 -29.5285 -29.4716 -29.4716 -28.7512 -28.7512 -28.6712 -28.6712 -28.6233 -28.6233 -28.5735 -28.5735 -28.5194 -28.5194 -28.4836 -28.4836 -28.4582 -28.4582 -28.3756 -28.3756 9.3886 9.3886 10.1362 10.1362 10.1974 10.1974 10.6012 10.6012 11.0808 11.0808 11.4127 11.4127 11.9111 11.9111 11.9723 11.9723 12.0455 12.0455 12.1185 12.1185 12.3449 12.3449 12.3576 12.3576 12.4552 12.4552 12.6937 12.6937 12.7395 12.7395 13.1248 13.1248 13.3854 13.3854 13.8402 13.8402 13.9769 13.9769 14.0344 14.0344 14.8528 14.8528 15.1511 15.1511 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 0.8683 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 7656 PWs) bands (ev): -57.5524 -57.5524 -57.4899 -57.4899 -57.4579 -57.4579 -57.4577 -57.4577 -29.6700 -29.6700 -29.6148 -29.6148 -29.5589 -29.5589 -29.4442 -29.4442 -28.7497 -28.7497 -28.6884 -28.6884 -28.6375 -28.6375 -28.5809 -28.5809 -28.5245 -28.5245 -28.4579 -28.4579 -28.4410 -28.4410 -28.3480 -28.3480 8.6191 8.6191 9.9786 9.9786 10.5285 10.5285 10.7201 10.7201 10.7319 10.7319 11.2433 11.2433 11.8433 11.8433 12.0619 12.0619 12.2396 12.2396 12.2987 12.2987 12.3188 12.3188 12.4513 12.4513 12.4591 12.4591 12.6588 12.6588 13.0076 13.0076 13.0399 13.0399 14.0023 14.0023 14.0360 14.0360 14.1451 14.1451 14.3849 14.3849 14.7848 14.7848 14.8359 14.8359 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 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 = 0.0000-0.5774 0.2041 ( 7648 PWs) bands (ev): -57.5514 -57.5514 -57.4893 -57.4893 -57.4578 -57.4578 -57.4578 -57.4578 -29.6754 -29.6754 -29.6155 -29.6155 -29.5479 -29.5479 -29.4484 -29.4484 -28.7525 -28.7525 -28.6982 -28.6982 -28.5889 -28.5889 -28.5863 -28.5863 -28.5463 -28.5463 -28.4836 -28.4836 -28.4399 -28.4399 -28.3322 -28.3322 8.9711 8.9711 9.4526 9.4526 10.3998 10.3998 10.7616 10.7616 10.7772 10.7772 11.3350 11.3350 11.9726 11.9726 11.9778 11.9778 12.3134 12.3134 12.3216 12.3216 12.3493 12.3493 12.3726 12.3726 12.3748 12.3748 12.6313 12.6313 12.8810 12.8810 12.9044 12.9044 14.4234 14.4234 14.4420 14.4420 14.4929 14.4929 14.7144 14.7144 14.7360 14.7360 14.8033 14.8034 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 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 = 0.0000-0.5774 0.4082 ( 7659 PWs) bands (ev): -57.5478 -57.5478 -57.4947 -57.4947 -57.4582 -57.4582 -57.4578 -57.4578 -29.6648 -29.6648 -29.6147 -29.6147 -29.5471 -29.5471 -29.4527 -29.4527 -28.7507 -28.7507 -28.6886 -28.6886 -28.6212 -28.6212 -28.5664 -28.5664 -28.5425 -28.5425 -28.4726 -28.4726 -28.4456 -28.4456 -28.3506 -28.3506 8.9521 8.9521 9.7622 9.7622 10.4643 10.4643 10.6393 10.6393 10.9658 10.9658 11.3575 11.3575 11.9279 11.9279 11.9446 11.9446 12.1503 12.1503 12.3203 12.3203 12.3518 12.3518 12.4169 12.4169 12.5172 12.5172 12.6138 12.6138 12.7526 12.7526 12.9019 12.9019 13.9758 13.9758 14.0355 14.0355 14.2468 14.2468 14.4640 14.4640 14.7397 14.7397 14.9344 14.9344 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 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 = 0.0000-0.5774 0.6124 ( 7654 PWs) bands (ev): -57.5372 -57.5372 -57.5065 -57.5065 -57.4570 -57.4570 -57.4562 -57.4562 -29.6439 -29.6439 -29.6182 -29.6182 -29.5314 -29.5314 -29.4686 -29.4686 -28.7400 -28.7400 -28.6811 -28.6811 -28.6257 -28.6257 -28.5650 -28.5650 -28.5457 -28.5457 -28.4838 -28.4838 -28.4311 -28.4311 -28.3854 -28.3854 9.1867 9.1867 9.9752 9.9752 10.5487 10.5487 10.7399 10.7399 11.4424 11.4424 11.4583 11.4583 11.7720 11.7720 11.9130 11.9130 11.9491 11.9491 12.2594 12.2594 12.3357 12.3357 12.3610 12.3610 12.4441 12.4441 12.6094 12.6094 12.6458 12.6458 12.7932 12.7932 13.4342 13.4342 13.5632 13.5632 14.2514 14.2514 14.2912 14.2912 14.6639 14.6639 14.7972 14.7972 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 0.1538 0.1538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 7640 PWs) bands (ev): -57.5203 -57.5203 -57.5203 -57.5203 -57.4565 -57.4565 -57.4565 -57.4565 -29.6285 -29.6285 -29.6285 -29.6285 -29.4980 -29.4980 -29.4980 -29.4980 -28.7127 -28.7127 -28.7127 -28.7127 -28.5827 -28.5827 -28.5827 -28.5827 -28.5312 -28.5312 -28.5312 -28.5312 -28.4068 -28.4068 -28.4068 -28.4068 9.6425 9.6425 9.6425 9.6425 10.7575 10.7575 10.7575 10.7575 11.6189 11.6189 11.6189 11.6189 11.7445 11.7445 11.7445 11.7445 12.0578 12.0578 12.0578 12.0578 12.4064 12.4064 12.4064 12.4064 12.5315 12.5315 12.5315 12.5315 12.5978 12.5978 12.5978 12.5978 13.1839 13.1839 13.1839 13.1839 14.5955 14.5955 14.5956 14.5956 14.6238 14.6238 14.6238 14.6238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 7657 PWs) bands (ev): -57.5611 -57.5611 -57.4799 -57.4799 -57.4586 -57.4586 -57.4583 -57.4583 -29.6848 -29.6848 -29.6184 -29.6184 -29.5851 -29.5851 -29.4256 -29.4256 -28.7419 -28.7419 -28.6888 -28.6888 -28.6632 -28.6632 -28.6261 -28.6261 -28.4851 -28.4851 -28.4486 -28.4486 -28.3981 -28.3981 -28.3459 -28.3459 7.9737 7.9737 10.1639 10.1639 10.3104 10.3104 10.9641 10.9641 10.9803 10.9803 11.0863 11.0863 11.7686 11.7686 11.8546 11.8546 12.0796 12.0796 12.1916 12.1916 12.4785 12.4785 12.5060 12.5060 12.7754 12.7754 12.8316 12.8316 13.0472 13.0472 13.4815 13.4815 13.9609 13.9609 13.9905 13.9905 14.3345 14.3345 14.3918 14.3918 14.5444 14.5444 14.7008 14.7008 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 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7672 PWs) bands (ev): -57.5670 -57.5670 -57.4748 -57.4748 -57.4610 -57.4610 -57.4587 -57.4587 -29.6976 -29.6976 -29.6193 -29.6193 -29.5964 -29.5964 -29.4181 -29.4181 -28.7435 -28.7435 -28.6920 -28.6920 -28.6710 -28.6710 -28.6365 -28.6365 -28.4735 -28.4735 -28.4424 -28.4424 -28.3843 -28.3843 -28.3356 -28.3356 7.7002 7.7002 10.1095 10.1095 10.5560 10.5560 10.6025 10.6025 10.9477 10.9477 11.0243 11.0243 11.7126 11.7126 11.8025 11.8025 12.1282 12.1282 12.1312 12.1312 12.4506 12.4506 12.7934 12.7934 12.8776 12.8776 13.0351 13.0351 13.1349 13.1349 13.6606 13.6606 14.0631 14.0631 14.2054 14.2054 14.2719 14.2719 14.3025 14.3025 14.4443 14.4443 14.6252 14.6252 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 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 7668 PWs) bands (ev): -57.5498 -57.5498 -57.4939 -57.4939 -57.4590 -57.4590 -57.4574 -57.4574 -29.6598 -29.6598 -29.6157 -29.6157 -29.5553 -29.5553 -29.4491 -29.4491 -28.7463 -28.7463 -28.6737 -28.6737 -28.6535 -28.6535 -28.5786 -28.5786 -28.5265 -28.5265 -28.4608 -28.4608 -28.4312 -28.4312 -28.3680 -28.3680 8.7059 8.7059 10.1904 10.1904 10.3191 10.3191 10.7764 10.7764 11.1125 11.1125 11.3089 11.3089 11.8837 11.8837 11.9647 11.9647 12.0653 12.0653 12.2101 12.2101 12.2750 12.2750 12.4948 12.4948 12.5278 12.5278 12.6338 12.6338 12.8866 12.8866 13.0284 13.0284 13.5997 13.5997 13.8563 13.8563 14.1907 14.1907 14.2445 14.2445 14.6394 14.6394 15.0066 15.0066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 7650 PWs) bands (ev): -57.5366 -57.5366 -57.5050 -57.5050 -57.4580 -57.4580 -57.4569 -57.4569 -29.6474 -29.6474 -29.6145 -29.6145 -29.5283 -29.5283 -29.4718 -29.4718 -28.7523 -28.7523 -28.6678 -28.6678 -28.6249 -28.6249 -28.5755 -28.5755 -28.5227 -28.5227 -28.4811 -28.4811 -28.4560 -28.4560 -28.3769 -28.3769 9.4368 9.4368 9.8926 9.8926 10.4301 10.4301 10.5441 10.5441 11.1552 11.1552 11.4887 11.4887 11.7381 11.7381 11.9989 11.9989 12.0309 12.0309 12.1471 12.1471 12.1640 12.1640 12.4151 12.4151 12.6038 12.6038 12.7067 12.7067 12.8310 12.8310 12.9163 12.9163 13.4162 13.4162 13.7394 13.7394 14.0583 14.0583 14.1239 14.1239 14.8452 14.8452 15.1317 15.1317 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 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 7659 PWs) bands (ev): -57.5478 -57.5478 -57.4947 -57.4947 -57.4582 -57.4582 -57.4578 -57.4578 -29.6648 -29.6648 -29.6147 -29.6147 -29.5471 -29.5471 -29.4527 -29.4527 -28.7507 -28.7507 -28.6886 -28.6886 -28.6212 -28.6212 -28.5664 -28.5664 -28.5425 -28.5425 -28.4726 -28.4726 -28.4456 -28.4456 -28.3506 -28.3506 8.9521 8.9521 9.7622 9.7622 10.4643 10.4643 10.6393 10.6393 10.9658 10.9658 11.3575 11.3575 11.9279 11.9279 11.9446 11.9446 12.1503 12.1503 12.3203 12.3203 12.3518 12.3518 12.4169 12.4169 12.5172 12.5172 12.6138 12.6138 12.7526 12.7526 12.9019 12.9019 13.9758 13.9758 14.0355 14.0355 14.2468 14.2468 14.4640 14.4640 14.7397 14.7397 14.9344 14.9344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 7656 PWs) bands (ev): -57.5524 -57.5524 -57.4899 -57.4899 -57.4579 -57.4579 -57.4577 -57.4577 -29.6700 -29.6700 -29.6148 -29.6148 -29.5589 -29.5589 -29.4442 -29.4442 -28.7497 -28.7497 -28.6884 -28.6884 -28.6375 -28.6375 -28.5809 -28.5809 -28.5245 -28.5245 -28.4579 -28.4579 -28.4410 -28.4410 -28.3480 -28.3480 8.6191 8.6191 9.9786 9.9786 10.5285 10.5285 10.7201 10.7201 10.7319 10.7319 11.2433 11.2433 11.8433 11.8433 12.0619 12.0619 12.2396 12.2396 12.2987 12.2987 12.3188 12.3188 12.4513 12.4513 12.4591 12.4591 12.6588 12.6588 13.0076 13.0076 13.0399 13.0399 14.0023 14.0023 14.0360 14.0360 14.1451 14.1451 14.3849 14.3849 14.7848 14.7849 14.8359 14.8359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 7668 PWs) bands (ev): -57.5498 -57.5498 -57.4939 -57.4939 -57.4590 -57.4590 -57.4574 -57.4574 -29.6598 -29.6598 -29.6157 -29.6157 -29.5554 -29.5554 -29.4491 -29.4491 -28.7463 -28.7463 -28.6737 -28.6737 -28.6535 -28.6535 -28.5786 -28.5786 -28.5265 -28.5265 -28.4608 -28.4608 -28.4312 -28.4312 -28.3680 -28.3680 8.7059 8.7059 10.1904 10.1904 10.3191 10.3191 10.7764 10.7764 11.1125 11.1125 11.3089 11.3089 11.8837 11.8837 11.9647 11.9647 12.0653 12.0653 12.2101 12.2101 12.2750 12.2750 12.4948 12.4948 12.5278 12.5278 12.6338 12.6338 12.8866 12.8866 13.0284 13.0284 13.5997 13.5997 13.8563 13.8563 14.1907 14.1907 14.2445 14.2445 14.6394 14.6394 15.0066 15.0067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 7654 PWs) bands (ev): -57.5372 -57.5372 -57.5065 -57.5065 -57.4570 -57.4570 -57.4562 -57.4562 -29.6439 -29.6439 -29.6182 -29.6182 -29.5314 -29.5314 -29.4686 -29.4686 -28.7400 -28.7400 -28.6811 -28.6811 -28.6257 -28.6257 -28.5650 -28.5650 -28.5457 -28.5457 -28.4838 -28.4838 -28.4311 -28.4311 -28.3854 -28.3854 9.1867 9.1867 9.9752 9.9752 10.5487 10.5487 10.7399 10.7399 11.4424 11.4424 11.4583 11.4583 11.7720 11.7720 11.9130 11.9130 11.9490 11.9490 12.2594 12.2594 12.3357 12.3357 12.3610 12.3610 12.4441 12.4441 12.6094 12.6094 12.6458 12.6458 12.7932 12.7932 13.4342 13.4342 13.5632 13.5632 14.2514 14.2514 14.2912 14.2912 14.6639 14.6639 14.7972 14.7972 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 0.1538 0.1538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 7642 PWs) bands (ev): -57.5208 -57.5208 -57.5208 -57.5208 -57.4564 -57.4564 -57.4564 -57.4564 -29.6353 -29.6353 -29.6191 -29.6191 -29.5003 -29.5003 -29.4984 -29.4984 -28.7477 -28.7477 -28.6642 -28.6642 -28.6075 -28.6075 -28.5971 -28.5971 -28.5177 -28.5177 -28.4930 -28.4930 -28.4453 -28.4453 -28.3943 -28.3943 9.7770 9.7770 9.7890 9.7890 10.5323 10.5323 10.5427 10.5427 11.5486 11.5486 11.5573 11.5573 11.7023 11.7023 11.7057 11.7057 11.9759 11.9759 11.9823 11.9823 12.2537 12.2537 12.2539 12.2539 12.7224 12.7224 12.7346 12.7346 12.8561 12.8561 12.8655 12.8655 13.2765 13.2765 13.2866 13.2866 14.0847 14.0847 14.1442 14.1442 14.8575 14.8575 14.8608 14.8608 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 7650 PWs) bands (ev): -57.5366 -57.5366 -57.5050 -57.5050 -57.4580 -57.4580 -57.4569 -57.4569 -29.6474 -29.6474 -29.6145 -29.6145 -29.5283 -29.5283 -29.4718 -29.4718 -28.7523 -28.7523 -28.6678 -28.6678 -28.6249 -28.6249 -28.5755 -28.5755 -28.5227 -28.5227 -28.4811 -28.4811 -28.4560 -28.4560 -28.3769 -28.3769 9.4368 9.4368 9.8926 9.8926 10.4301 10.4301 10.5441 10.5441 11.1552 11.1552 11.4887 11.4887 11.7381 11.7381 11.9989 11.9989 12.0309 12.0309 12.1471 12.1471 12.1640 12.1640 12.4151 12.4151 12.6038 12.6038 12.7067 12.7067 12.8310 12.8310 12.9163 12.9163 13.4162 13.4162 13.7394 13.7394 14.0583 14.0583 14.1239 14.1239 14.8452 14.8452 15.1317 15.1317 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 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 7630 PWs) bands (ev): -57.5356 -57.5356 -57.5048 -57.5048 -57.4562 -57.4562 -57.4558 -57.4558 -29.6475 -29.6475 -29.6138 -29.6138 -29.5285 -29.5285 -29.4716 -29.4716 -28.7512 -28.7512 -28.6712 -28.6712 -28.6233 -28.6233 -28.5735 -28.5735 -28.5194 -28.5194 -28.4836 -28.4836 -28.4582 -28.4582 -28.3756 -28.3756 9.3886 9.3886 10.1362 10.1362 10.1974 10.1974 10.6012 10.6012 11.0808 11.0808 11.4127 11.4127 11.9111 11.9111 11.9723 11.9723 12.0455 12.0455 12.1185 12.1185 12.3449 12.3449 12.3576 12.3576 12.4552 12.4552 12.6937 12.6937 12.7395 12.7395 13.1248 13.1248 13.3854 13.3854 13.8402 13.8402 13.9769 13.9769 14.0344 14.0344 14.8528 14.8528 15.1510 15.1510 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 0.8683 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 7650 PWs) bands (ev): -57.5366 -57.5366 -57.5050 -57.5050 -57.4580 -57.4580 -57.4569 -57.4569 -29.6474 -29.6474 -29.6145 -29.6145 -29.5283 -29.5283 -29.4718 -29.4718 -28.7523 -28.7523 -28.6678 -28.6678 -28.6249 -28.6249 -28.5755 -28.5755 -28.5227 -28.5227 -28.4811 -28.4811 -28.4560 -28.4560 -28.3769 -28.3769 9.4368 9.4368 9.8926 9.8926 10.4301 10.4301 10.5441 10.5441 11.1552 11.1552 11.4887 11.4887 11.7381 11.7381 11.9989 11.9989 12.0309 12.0309 12.1471 12.1471 12.1640 12.1640 12.4151 12.4151 12.6038 12.6038 12.7067 12.7067 12.8310 12.8310 12.9163 12.9163 13.4162 13.4162 13.7394 13.7394 14.0583 14.0583 14.1239 14.1239 14.8452 14.8452 15.1317 15.1317 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 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4110 ev ! total energy = -704.76778722 Ry Harris-Foulkes estimate = -704.76778723 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -414.69728949 Ry hartree contribution = 233.37794637 Ry xc contribution = -91.88077178 Ry ewald contribution = -431.56737439 Ry smearing contrib. (-TS) = -0.00029793 Ry convergence has been achieved in 27 iterations Writing output data file ZrCr2.save init_run : 3.45s CPU 3.75s WALL ( 1 calls) electrons : 232.25s CPU 240.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 3.55s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 207.32s CPU 215.15s WALL ( 27 calls) sum_band : 24.63s CPU 24.90s WALL ( 27 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 28 calls) v_h : 0.02s CPU 0.01s WALL ( 28 calls) v_xc : 0.11s CPU 0.12s WALL ( 28 calls) mix_rho : 0.14s CPU 0.12s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.50s WALL ( 1760 calls) cegterg : 199.53s CPU 204.56s WALL ( 864 calls) Called by sum_band: Called by *egterg: h_psi : 139.64s CPU 141.61s WALL ( 4091 calls) g_psi : 0.31s CPU 0.30s WALL ( 3195 calls) cdiaghg : 42.21s CPU 42.31s WALL ( 4059 calls) cegterg:over : 7.46s CPU 7.32s WALL ( 3195 calls) cegterg:upda : 6.42s CPU 6.64s WALL ( 3195 calls) cegterg:last : 2.38s CPU 2.52s WALL ( 948 calls) cdiaghg:chol : 2.57s CPU 2.51s WALL ( 4059 calls) cdiaghg:inve : 1.62s CPU 1.68s WALL ( 4059 calls) cdiaghg:para : 2.85s CPU 3.01s WALL ( 8118 calls) Called by h_psi: h_psi:vloc : 123.94s CPU 125.98s WALL ( 4091 calls) h_psi:vnl : 15.34s CPU 15.13s WALL ( 4091 calls) add_vuspsi : 7.60s CPU 7.84s WALL ( 4091 calls) General routines calbec : 7.73s CPU 7.28s WALL ( 4091 calls) fft : 0.15s CPU 0.15s WALL ( 473 calls) fftw : 139.56s CPU 141.66s WALL ( 839872 calls) Parallel routines fft_scatter : 44.44s CPU 45.56s WALL ( 840345 calls) PWSCF : 3m59.03s CPU 4m10.72s WALL This run was terminated on: 17:26:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=