Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 44 12 2362 1176 177 Max 72 45 13 2366 1194 180 Sum 2563 1615 451 85083 42615 6423 bravais-lattice index = 14 lattice parameter (alat) = 10.8075 a.u. unit-cell volume = 892.6063 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.807493 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 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 85083 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42615 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 312, 64) NL pseudopotentials 0.32 Mb ( 156, 134) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2363) G-vector shells 0.00 Mb ( 568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 312, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.26 Mb ( 134, 2, 64) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 53.99730, renormalised to 54.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.1 secs total energy = -363.15876584 Ry Harris-Foulkes estimate = -364.07413355 Ry estimated scf accuracy < 1.30137952 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.7 total cpu time spent up to now is 10.0 secs total energy = -363.13987565 Ry Harris-Foulkes estimate = -364.29184738 Ry estimated scf accuracy < 2.65451042 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.5 secs total energy = -363.70788641 Ry Harris-Foulkes estimate = -363.78677051 Ry estimated scf accuracy < 0.21065291 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.0 negative rho (up, down): 2.026E-07 0.000E+00 total cpu time spent up to now is 16.1 secs total energy = -363.74343203 Ry Harris-Foulkes estimate = -363.75907345 Ry estimated scf accuracy < 0.04092689 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-05, avg # of iterations = 2.6 negative rho (up, down): 3.603E-07 0.000E+00 total cpu time spent up to now is 18.8 secs total energy = -363.74934333 Ry Harris-Foulkes estimate = -363.74966523 Ry estimated scf accuracy < 0.00097436 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 3.7 negative rho (up, down): 3.392E-07 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -363.74979373 Ry Harris-Foulkes estimate = -363.74986246 Ry estimated scf accuracy < 0.00019117 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 2.0 negative rho (up, down): 3.351E-07 0.000E+00 total cpu time spent up to now is 25.5 secs total energy = -363.74981370 Ry Harris-Foulkes estimate = -363.74981673 Ry estimated scf accuracy < 0.00000785 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 3.7 negative rho (up, down): 3.340E-07 0.000E+00 total cpu time spent up to now is 29.0 secs total energy = -363.74981696 Ry Harris-Foulkes estimate = -363.74981714 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 1.3 negative rho (up, down): 3.343E-07 0.000E+00 total cpu time spent up to now is 31.5 secs total energy = -363.74981690 Ry Harris-Foulkes estimate = -363.74981699 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 3.0 negative rho (up, down): 3.344E-07 0.000E+00 total cpu time spent up to now is 34.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -21.7278 -21.7278 -21.4097 -21.4097 -21.4097 -21.4097 -21.1318 -21.1318 -21.0895 -21.0895 -21.0895 -21.0895 -5.0342 -5.0342 -4.8445 -4.8445 -4.8445 -4.8445 -3.9133 -3.9133 -3.9133 -3.9133 -3.8847 -3.8847 -3.4593 -3.4593 -3.3753 -3.3753 -3.3753 -3.3753 -2.0879 -2.0879 -2.0879 -2.0879 -2.0579 -2.0579 -2.0435 -2.0435 -1.9706 -1.9706 -1.9706 -1.9706 -1.5816 -1.5816 -1.5490 -1.5490 -1.5490 -1.5490 2.2726 2.2726 2.2726 2.2726 2.3676 2.3676 3.2075 3.2075 3.2075 3.2075 5.4981 5.4981 5.4981 5.4981 5.6038 5.6038 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 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 0.2449 ( 5297 PWs) bands (ev): -21.6809 -21.6809 -21.4226 -21.4226 -21.4220 -21.4220 -21.1628 -21.1628 -21.0980 -21.0980 -21.0767 -21.0767 -4.8586 -4.8586 -4.8119 -4.8119 -4.8115 -4.8115 -3.8495 -3.8495 -3.7977 -3.7977 -3.7775 -3.7775 -3.5083 -3.5083 -3.3875 -3.3875 -3.3474 -3.3474 -2.2880 -2.2880 -2.2631 -2.2631 -2.2492 -2.2492 -2.0650 -2.0650 -2.0375 -2.0375 -2.0289 -2.0289 -1.6578 -1.6578 -1.6302 -1.6302 -1.6055 -1.6055 2.3444 2.3444 2.3512 2.3512 2.4424 2.4424 3.3635 3.3635 3.3660 3.3660 5.4568 5.4568 5.4791 5.4791 5.5751 5.5751 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 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 0.4899 ( 5327 PWs) bands (ev): -21.5735 -21.5735 -21.4414 -21.4414 -21.4403 -21.4403 -21.2752 -21.2752 -21.0830 -21.0830 -21.0576 -21.0576 -4.7573 -4.7573 -4.7560 -4.7560 -4.4267 -4.4267 -3.9210 -3.9210 -3.5096 -3.5096 -3.5031 -3.5031 -3.4829 -3.4829 -3.3584 -3.3584 -3.3142 -3.3142 -2.8374 -2.8374 -2.6951 -2.6951 -2.6896 -2.6896 -2.0414 -2.0414 -2.0172 -2.0172 -1.9113 -1.9113 -1.8512 -1.8512 -1.8258 -1.8258 -1.7346 -1.7346 2.4563 2.4563 2.4726 2.4726 2.5594 2.5594 3.6201 3.6201 3.6274 3.6274 5.3803 5.3803 5.4463 5.4463 5.5304 5.5304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5297 PWs) bands (ev): -21.6809 -21.6809 -21.4226 -21.4226 -21.4220 -21.4220 -21.1628 -21.1628 -21.0980 -21.0980 -21.0767 -21.0767 -4.8586 -4.8586 -4.8119 -4.8119 -4.8115 -4.8115 -3.8495 -3.8495 -3.7977 -3.7977 -3.7775 -3.7775 -3.5083 -3.5083 -3.3875 -3.3875 -3.3474 -3.3474 -2.2880 -2.2880 -2.2631 -2.2631 -2.2492 -2.2492 -2.0650 -2.0650 -2.0375 -2.0375 -2.0289 -2.0289 -1.6578 -1.6578 -1.6302 -1.6302 -1.6055 -1.6055 2.3443 2.3443 2.3512 2.3512 2.4424 2.4424 3.3635 3.3635 3.3660 3.3660 5.4568 5.4568 5.4791 5.4791 5.5751 5.5751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5329 PWs) bands (ev): -21.6745 -21.6745 -21.4483 -21.4483 -21.4082 -21.4082 -21.1391 -21.1391 -21.1013 -21.1013 -21.0916 -21.0916 -5.0699 -5.0699 -4.8469 -4.8469 -4.5696 -4.5696 -3.9208 -3.9208 -3.7207 -3.7207 -3.6991 -3.6991 -3.5239 -3.5239 -3.3409 -3.3409 -3.2964 -3.2964 -2.3650 -2.3650 -2.2772 -2.2772 -2.2513 -2.2513 -2.1149 -2.1149 -2.0419 -2.0419 -2.0023 -2.0023 -1.7233 -1.7233 -1.6975 -1.6975 -1.5600 -1.5600 2.2957 2.2957 2.4012 2.4012 2.4756 2.4756 3.2094 3.2094 3.4960 3.4960 5.4632 5.4632 5.4842 5.4842 5.5831 5.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5327 PWs) bands (ev): -21.6073 -21.6073 -21.4790 -21.4790 -21.4205 -21.4205 -21.1880 -21.1880 -21.0988 -21.0988 -21.0736 -21.0736 -5.1213 -5.1213 -4.8159 -4.8159 -4.3648 -4.3648 -3.8380 -3.8380 -3.5577 -3.5577 -3.4769 -3.4769 -3.4598 -3.4598 -3.2378 -3.2378 -3.1946 -3.1946 -2.7746 -2.7746 -2.6116 -2.6116 -2.2637 -2.2637 -2.2372 -2.2372 -2.0492 -2.0492 -2.0243 -2.0243 -1.9204 -1.9204 -1.8919 -1.8919 -1.6263 -1.6263 2.3722 2.3722 2.4849 2.4849 2.5588 2.5588 3.3662 3.3662 3.5975 3.5975 5.4400 5.4400 5.4731 5.4731 5.5660 5.5660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5336 PWs) bands (ev): -21.5358 -21.5358 -21.5131 -21.5131 -21.4403 -21.4403 -21.2201 -21.2201 -21.0957 -21.0957 -21.0650 -21.0650 -5.0898 -5.0898 -4.7556 -4.7556 -4.2655 -4.2655 -3.7175 -3.7175 -3.5557 -3.5557 -3.5087 -3.5087 -3.4074 -3.4074 -3.2733 -3.2733 -3.1482 -3.1482 -2.7751 -2.7751 -2.6648 -2.6648 -2.6363 -2.6363 -2.1684 -2.1684 -2.1437 -2.1437 -1.9963 -1.9963 -1.9698 -1.9698 -1.8282 -1.8282 -1.7799 -1.7799 2.4701 2.4701 2.4877 2.4877 2.5745 2.5745 3.5095 3.5095 3.6234 3.6234 5.4134 5.4134 5.4623 5.4623 5.5531 5.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5318 PWs) bands (ev): -21.6199 -21.6199 -21.4463 -21.4463 -21.4412 -21.4412 -21.1857 -21.1857 -21.1087 -21.1087 -21.0655 -21.0655 -5.0088 -5.0088 -4.7512 -4.7512 -4.4717 -4.4717 -3.7758 -3.7758 -3.7005 -3.7005 -3.6620 -3.6620 -3.4731 -3.4731 -3.3558 -3.3558 -3.2507 -3.2507 -2.7604 -2.7604 -2.2979 -2.2979 -2.2733 -2.2733 -2.2231 -2.2231 -2.1956 -2.1956 -1.9605 -1.9605 -1.8059 -1.8059 -1.7483 -1.7483 -1.6693 -1.6693 2.4021 2.4021 2.4350 2.4350 2.5272 2.5272 3.3588 3.3588 3.6235 3.6235 5.4253 5.4253 5.4635 5.4635 5.5612 5.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5327 PWs) bands (ev): -21.5735 -21.5735 -21.4414 -21.4414 -21.4403 -21.4403 -21.2752 -21.2752 -21.0830 -21.0830 -21.0576 -21.0576 -4.7573 -4.7573 -4.7560 -4.7560 -4.4267 -4.4267 -3.9210 -3.9210 -3.5096 -3.5096 -3.5031 -3.5031 -3.4829 -3.4829 -3.3584 -3.3584 -3.3142 -3.3142 -2.8374 -2.8374 -2.6951 -2.6951 -2.6896 -2.6896 -2.0414 -2.0414 -2.0172 -2.0172 -1.9113 -1.9113 -1.8512 -1.8512 -1.8258 -1.8258 -1.7346 -1.7346 2.4562 2.4562 2.4726 2.4726 2.5594 2.5594 3.6201 3.6201 3.6274 3.6274 5.3803 5.3803 5.4463 5.4463 5.5304 5.5304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5327 PWs) bands (ev): -21.6073 -21.6073 -21.4790 -21.4790 -21.4205 -21.4205 -21.1880 -21.1880 -21.0988 -21.0988 -21.0736 -21.0736 -5.1213 -5.1213 -4.8159 -4.8159 -4.3648 -4.3648 -3.8380 -3.8380 -3.5577 -3.5577 -3.4769 -3.4769 -3.4598 -3.4598 -3.2378 -3.2378 -3.1946 -3.1946 -2.7746 -2.7746 -2.6116 -2.6116 -2.2637 -2.2637 -2.2372 -2.2372 -2.0492 -2.0492 -2.0243 -2.0243 -1.9204 -1.9204 -1.8919 -1.8919 -1.6263 -1.6263 2.3722 2.3722 2.4849 2.4849 2.5588 2.5588 3.3662 3.3662 3.5975 3.5975 5.4400 5.4400 5.4731 5.4731 5.5660 5.5660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5338 PWs) bands (ev): -21.6341 -21.6341 -21.4858 -21.4858 -21.4057 -21.4057 -21.1398 -21.1398 -21.1032 -21.1032 -21.0951 -21.0951 -5.4213 -5.4213 -4.8505 -4.8505 -4.3627 -4.3627 -3.9461 -3.9461 -3.3348 -3.3348 -3.3006 -3.3006 -3.1405 -3.1405 -3.0918 -3.0918 -3.0883 -3.0883 -2.6619 -2.6619 -2.5721 -2.5721 -2.5371 -2.5371 -2.1803 -2.1803 -2.1767 -2.1767 -2.1525 -2.1525 -2.0304 -2.0304 -1.9885 -1.9885 -1.5635 -1.5635 2.3060 2.3060 2.5166 2.5166 2.5863 2.5863 3.2123 3.2123 3.4791 3.4791 5.5032 5.5032 5.5036 5.5036 5.6070 5.6070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5332 PWs) bands (ev): -21.6052 -21.6052 -21.4962 -21.4962 -21.4194 -21.4194 -21.1473 -21.1473 -21.1101 -21.1101 -21.0872 -21.0872 -5.3995 -5.3995 -4.8167 -4.8167 -4.3300 -4.3300 -3.8452 -3.8452 -3.3524 -3.3524 -3.3197 -3.3197 -3.2055 -3.2055 -3.1939 -3.1939 -2.9285 -2.9285 -2.6473 -2.6473 -2.4965 -2.4965 -2.4367 -2.4367 -2.3953 -2.3953 -2.2498 -2.2498 -2.2349 -2.2349 -2.0376 -2.0376 -2.0232 -2.0232 -1.6290 -1.6290 2.3769 2.3769 2.5171 2.5171 2.5897 2.5897 3.3668 3.3668 3.4235 3.4235 5.4810 5.4810 5.5046 5.5046 5.6001 5.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5336 PWs) bands (ev): -21.5358 -21.5358 -21.5131 -21.5131 -21.4403 -21.4403 -21.2201 -21.2201 -21.0957 -21.0957 -21.0650 -21.0650 -5.0898 -5.0898 -4.7556 -4.7556 -4.2655 -4.2655 -3.7175 -3.7175 -3.5557 -3.5557 -3.5087 -3.5087 -3.4074 -3.4074 -3.2733 -3.2733 -3.1482 -3.1482 -2.7751 -2.7751 -2.6648 -2.6648 -2.6363 -2.6363 -2.1684 -2.1684 -2.1437 -2.1437 -1.9963 -1.9963 -1.9698 -1.9698 -1.8282 -1.8282 -1.7799 -1.7799 2.4701 2.4701 2.4878 2.4878 2.5745 2.5745 3.5095 3.5095 3.6234 3.6234 5.4134 5.4134 5.4623 5.4623 5.5531 5.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5327 PWs) bands (ev): -21.6073 -21.6073 -21.4790 -21.4790 -21.4205 -21.4205 -21.1880 -21.1880 -21.0988 -21.0988 -21.0736 -21.0736 -5.1213 -5.1213 -4.8159 -4.8159 -4.3648 -4.3648 -3.8380 -3.8380 -3.5577 -3.5577 -3.4769 -3.4769 -3.4598 -3.4598 -3.2378 -3.2378 -3.1946 -3.1946 -2.7746 -2.7746 -2.6116 -2.6116 -2.2637 -2.2637 -2.2372 -2.2372 -2.0492 -2.0492 -2.0243 -2.0243 -1.9204 -1.9204 -1.8919 -1.8919 -1.6263 -1.6263 2.3722 2.3722 2.4849 2.4849 2.5588 2.5588 3.3662 3.3662 3.5975 3.5975 5.4400 5.4400 5.4731 5.4731 5.5660 5.5660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5318 PWs) bands (ev): -21.6199 -21.6199 -21.4463 -21.4463 -21.4412 -21.4412 -21.1857 -21.1857 -21.1087 -21.1087 -21.0655 -21.0655 -5.0088 -5.0088 -4.7512 -4.7512 -4.4717 -4.4717 -3.7758 -3.7758 -3.7005 -3.7005 -3.6620 -3.6620 -3.4731 -3.4731 -3.3558 -3.3558 -3.2507 -3.2507 -2.7604 -2.7604 -2.2979 -2.2979 -2.2733 -2.2733 -2.2231 -2.2231 -2.1956 -2.1956 -1.9605 -1.9605 -1.8059 -1.8059 -1.7483 -1.7483 -1.6693 -1.6693 2.4021 2.4021 2.4350 2.4350 2.5272 2.5272 3.3588 3.3588 3.6235 3.6235 5.4253 5.4253 5.4635 5.4635 5.5612 5.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5334 PWs) bands (ev): -21.5759 -21.5759 -21.5114 -21.5114 -21.4275 -21.4275 -21.1605 -21.1605 -21.1108 -21.1108 -21.0809 -21.0809 -5.2993 -5.2993 -4.7887 -4.7887 -4.2892 -4.2892 -3.7486 -3.7486 -3.5126 -3.5126 -3.4853 -3.4853 -3.2793 -3.2793 -3.1173 -3.1173 -3.0620 -3.0620 -2.6944 -2.6944 -2.5551 -2.5551 -2.4260 -2.4260 -2.2665 -2.2665 -2.2310 -2.2310 -2.1445 -2.1445 -2.1220 -2.1220 -1.8756 -1.8756 -1.7007 -1.7007 2.4239 2.4239 2.4994 2.4994 2.5811 2.5811 3.3774 3.3774 3.5364 3.5364 5.4576 5.4576 5.4860 5.4860 5.5847 5.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5336 PWs) bands (ev): -21.5358 -21.5358 -21.5131 -21.5131 -21.4403 -21.4403 -21.2201 -21.2201 -21.0957 -21.0957 -21.0650 -21.0650 -5.0898 -5.0898 -4.7556 -4.7556 -4.2655 -4.2655 -3.7175 -3.7175 -3.5557 -3.5557 -3.5087 -3.5087 -3.4074 -3.4074 -3.2733 -3.2733 -3.1482 -3.1482 -2.7751 -2.7751 -2.6648 -2.6648 -2.6363 -2.6363 -2.1684 -2.1684 -2.1437 -2.1437 -1.9963 -1.9963 -1.9698 -1.9698 -1.8282 -1.8282 -1.7799 -1.7799 2.4701 2.4701 2.4878 2.4878 2.5745 2.5745 3.5095 3.5095 3.6234 3.6234 5.4134 5.4134 5.4623 5.4623 5.5531 5.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5334 PWs) bands (ev): -21.5759 -21.5759 -21.5114 -21.5114 -21.4275 -21.4275 -21.1605 -21.1605 -21.1108 -21.1108 -21.0809 -21.0809 -5.2993 -5.2993 -4.7887 -4.7887 -4.2892 -4.2892 -3.7486 -3.7486 -3.5126 -3.5126 -3.4853 -3.4853 -3.2793 -3.2793 -3.1173 -3.1173 -3.0620 -3.0620 -2.6944 -2.6944 -2.5551 -2.5551 -2.4260 -2.4260 -2.2665 -2.2665 -2.2310 -2.2310 -2.1445 -2.1445 -2.1220 -2.1220 -1.8756 -1.8756 -1.7007 -1.7007 2.4239 2.4239 2.4994 2.4994 2.5811 2.5811 3.3774 3.3774 3.5364 3.5364 5.4576 5.4576 5.4860 5.4860 5.5847 5.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5332 PWs) bands (ev): -21.6052 -21.6052 -21.4962 -21.4962 -21.4194 -21.4194 -21.1473 -21.1473 -21.1101 -21.1101 -21.0872 -21.0872 -5.3995 -5.3995 -4.8167 -4.8167 -4.3300 -4.3300 -3.8452 -3.8452 -3.3524 -3.3524 -3.3197 -3.3197 -3.2055 -3.2055 -3.1939 -3.1939 -2.9285 -2.9285 -2.6473 -2.6473 -2.4965 -2.4965 -2.4367 -2.4367 -2.3953 -2.3953 -2.2498 -2.2498 -2.2349 -2.2349 -2.0376 -2.0376 -2.0232 -2.0232 -1.6290 -1.6290 2.3769 2.3769 2.5171 2.5171 2.5897 2.5897 3.3668 3.3668 3.4235 3.4235 5.4810 5.4810 5.5046 5.5046 5.6001 5.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9060 ev ! total energy = -363.74981694 Ry Harris-Foulkes estimate = -363.74981694 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.24871923 Ry hartree contribution = 145.02211372 Ry xc contribution = -94.80052246 Ry ewald contribution = -189.72268896 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZrFeF6.save init_run : 1.54s CPU 1.71s WALL ( 1 calls) electrons : 30.42s CPU 31.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.19s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 25.46s CPU 26.04s WALL ( 10 calls) sum_band : 4.44s CPU 4.50s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.39s CPU 0.43s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 399 calls) cegterg : 24.78s CPU 25.05s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.32s WALL ( 190 calls) addusdens : 0.34s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 18.00s CPU 18.35s WALL ( 723 calls) s_psi : 0.64s CPU 0.61s WALL ( 723 calls) g_psi : 0.04s CPU 0.03s WALL ( 514 calls) cdiaghg : 4.80s CPU 4.82s WALL ( 704 calls) cegterg:over : 0.75s CPU 0.75s WALL ( 514 calls) cegterg:upda : 0.58s CPU 0.57s WALL ( 514 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 190 calls) cdiaghg:chol : 0.29s CPU 0.29s WALL ( 704 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 704 calls) cdiaghg:para : 0.26s CPU 0.30s WALL ( 1408 calls) Called by h_psi: h_psi:vloc : 16.29s CPU 16.65s WALL ( 723 calls) h_psi:vnl : 1.64s CPU 1.64s WALL ( 723 calls) add_vuspsi : 0.68s CPU 0.75s WALL ( 723 calls) General routines calbec : 1.25s CPU 1.19s WALL ( 913 calls) fft : 0.12s CPU 0.12s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 18.28s CPU 18.65s WALL ( 150248 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 5.82s CPU 5.72s WALL ( 150657 calls) PWSCF : 34.38s CPU 36.66s WALL This run was terminated on: 17:59: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=