Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:13 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 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 73 73 20 2501 2501 368 Max 74 74 21 2505 2505 372 Sum 2653 2653 745 90129 90129 13323 bravais-lattice index = 14 lattice parameter (alat) = 10.9705 a.u. unit-cell volume = 933.6111 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 10.970514 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Ti 12.00 47.86700 Ti( 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: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 644, 70) NL pseudopotentials 0.66 Mb ( 322, 134) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 644, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.29 Mb ( 134, 2, 70) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 57.88590, renormalised to 58.00000 Starting wfc are 66 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 45.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 11.4 secs total energy = -417.70744170 Ry Harris-Foulkes estimate = -418.47813600 Ry estimated scf accuracy < 1.03334146 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.0 secs total energy = -417.83369742 Ry Harris-Foulkes estimate = -418.58713683 Ry estimated scf accuracy < 1.66188255 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.2 total cpu time spent up to now is 23.9 secs total energy = -418.17915876 Ry Harris-Foulkes estimate = -418.20157817 Ry estimated scf accuracy < 0.05748652 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-05, avg # of iterations = 4.6 total cpu time spent up to now is 29.6 secs total energy = -418.17843278 Ry Harris-Foulkes estimate = -418.20719701 Ry estimated scf accuracy < 0.13251070 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-05, avg # of iterations = 2.1 total cpu time spent up to now is 34.2 secs total energy = -418.19485429 Ry Harris-Foulkes estimate = -418.19535139 Ry estimated scf accuracy < 0.00316049 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 4.5 total cpu time spent up to now is 39.5 secs total energy = -418.19519954 Ry Harris-Foulkes estimate = -418.19528968 Ry estimated scf accuracy < 0.00039233 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-07, avg # of iterations = 2.7 total cpu time spent up to now is 44.3 secs total energy = -418.19524349 Ry Harris-Foulkes estimate = -418.19524781 Ry estimated scf accuracy < 0.00001914 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 4.4 total cpu time spent up to now is 50.2 secs total energy = -418.19524923 Ry Harris-Foulkes estimate = -418.19524949 Ry estimated scf accuracy < 0.00000102 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.5 total cpu time spent up to now is 55.8 secs total energy = -418.19524933 Ry Harris-Foulkes estimate = -418.19524941 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 1.8 total cpu time spent up to now is 60.2 secs total energy = -418.19524934 Ry Harris-Foulkes estimate = -418.19524936 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.9 total cpu time spent up to now is 65.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -53.3384 -53.3384 -30.0826 -30.0826 -29.4356 -29.4356 -29.4356 -29.4356 -21.2168 -21.2168 -20.9772 -20.9772 -20.9772 -20.9772 -20.6162 -20.6162 -20.5672 -20.5672 -20.5672 -20.5672 -4.2931 -4.2931 -4.2931 -4.2931 -4.1823 -4.1823 -3.4148 -3.4148 -3.4148 -3.4148 -3.3879 -3.3879 -2.7985 -2.7985 -2.7199 -2.7199 -2.7199 -2.7199 -1.7258 -1.7258 -1.7258 -1.7258 -1.6961 -1.6961 -1.6631 -1.6631 -1.5862 -1.5862 -1.5862 -1.5862 -1.2400 -1.2400 -1.2078 -1.2078 -1.2078 -1.2078 4.9600 4.9600 4.9600 4.9600 5.0061 5.0061 6.4841 6.4841 6.4841 6.4841 6.8303 6.8304 6.8304 6.8304 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 k = 0.0000 0.0000 0.2449 ( 11296 PWs) bands (ev): -53.3384 -53.3384 -30.0828 -30.0828 -29.4359 -29.4359 -29.4358 -29.4358 -21.1653 -21.1653 -20.9555 -20.9555 -20.9536 -20.9536 -20.6546 -20.6546 -20.6084 -20.6084 -20.5924 -20.5924 -4.2023 -4.2023 -4.2013 -4.2013 -4.0267 -4.0267 -3.3355 -3.3355 -3.3037 -3.3037 -3.2834 -3.2834 -2.8592 -2.8592 -2.7710 -2.7710 -2.7397 -2.7397 -1.8847 -1.8847 -1.8733 -1.8733 -1.8506 -1.8506 -1.6928 -1.6928 -1.6688 -1.6688 -1.6642 -1.6642 -1.3106 -1.3106 -1.2833 -1.2833 -1.2613 -1.2613 5.1077 5.1077 5.1164 5.1164 5.1570 5.1570 6.6739 6.6739 6.6852 6.6852 6.7035 6.7035 6.7166 6.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 11291 PWs) bands (ev): -53.3384 -53.3384 -30.0830 -30.0830 -29.4364 -29.4364 -29.4361 -29.4361 -21.0430 -21.0430 -20.9118 -20.9118 -20.9061 -20.9061 -20.7735 -20.7735 -20.6658 -20.6658 -20.6425 -20.6425 -4.0273 -4.0273 -4.0251 -4.0251 -3.6701 -3.6701 -3.1765 -3.1765 -3.0287 -3.0287 -3.0220 -3.0220 -3.0049 -3.0049 -2.8569 -2.8569 -2.8163 -2.8163 -2.3779 -2.3779 -2.2638 -2.2638 -2.2628 -2.2628 -1.6774 -1.6774 -1.6537 -1.6537 -1.5590 -1.5590 -1.4867 -1.4867 -1.4617 -1.4617 -1.3825 -1.3825 5.4097 5.4097 5.4305 5.4305 5.4600 5.4600 6.4014 6.4014 6.4563 6.4563 6.5369 6.5369 7.0508 7.0512 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 11296 PWs) bands (ev): -53.3384 -53.3384 -30.0828 -30.0828 -29.4359 -29.4359 -29.4358 -29.4358 -21.1653 -21.1653 -20.9555 -20.9555 -20.9536 -20.9536 -20.6546 -20.6546 -20.6084 -20.6084 -20.5924 -20.5924 -4.2023 -4.2023 -4.2013 -4.2013 -4.0267 -4.0267 -3.3355 -3.3355 -3.3037 -3.3037 -3.2834 -3.2834 -2.8592 -2.8592 -2.7710 -2.7710 -2.7397 -2.7397 -1.8847 -1.8847 -1.8733 -1.8733 -1.8506 -1.8506 -1.6928 -1.6928 -1.6688 -1.6688 -1.6642 -1.6642 -1.3106 -1.3106 -1.2833 -1.2833 -1.2613 -1.2613 5.1077 5.1077 5.1164 5.1164 5.1570 5.1570 6.6739 6.6739 6.6852 6.6852 6.7035 6.7035 6.7166 6.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 11322 PWs) bands (ev): -53.3384 -53.3384 -30.0828 -30.0828 -29.4361 -29.4361 -29.4356 -29.4356 -21.1692 -21.1692 -20.9759 -20.9759 -20.9260 -20.9260 -20.6919 -20.6919 -20.5972 -20.5972 -20.5689 -20.5689 -4.2965 -4.2965 -4.2952 -4.2952 -3.8236 -3.8236 -3.4217 -3.4217 -3.2171 -3.2171 -3.1980 -3.1980 -2.9563 -2.9563 -2.7109 -2.7109 -2.6665 -2.6665 -1.9723 -1.9723 -1.8745 -1.8745 -1.8536 -1.8536 -1.7493 -1.7493 -1.6638 -1.6638 -1.6184 -1.6184 -1.3719 -1.3719 -1.3471 -1.3471 -1.2185 -1.2185 4.9853 4.9853 5.2261 5.2261 5.2565 5.2565 6.4918 6.4918 6.6245 6.6246 6.6759 6.6759 6.7641 6.8513 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 0.9816 0.9816 0.8506 0.8506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 11275 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4362 -29.4362 -29.4359 -29.4359 -21.1044 -21.1044 -20.9528 -20.9528 -20.9469 -20.9469 -20.7022 -20.7022 -20.6286 -20.6286 -20.5999 -20.5999 -4.2851 -4.2851 -4.2066 -4.2066 -3.7096 -3.7096 -3.3334 -3.3334 -2.9961 -2.9961 -2.9652 -2.9652 -2.8815 -2.8815 -2.6870 -2.6870 -2.6482 -2.6482 -2.3265 -2.3265 -2.1743 -2.1743 -1.8699 -1.8699 -1.8402 -1.8402 -1.6788 -1.6788 -1.6636 -1.6636 -1.5524 -1.5524 -1.5252 -1.5252 -1.2809 -1.2809 5.1430 5.1430 5.4535 5.4535 5.4790 5.4790 6.4444 6.4444 6.5029 6.5029 6.6978 6.6978 6.7238 6.7238 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 0.0000 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 0.2309-0.5715 ( 11287 PWs) bands (ev): -53.3384 -53.3384 -30.0830 -30.0830 -29.4363 -29.4363 -29.4360 -29.4360 -21.0418 -21.0418 -20.9864 -20.9864 -20.9079 -20.9079 -20.7326 -20.7326 -20.6570 -20.6570 -20.6133 -20.6133 -4.2995 -4.2995 -4.0276 -4.0276 -3.6363 -3.6363 -3.0787 -3.0787 -3.0383 -3.0383 -2.9793 -2.9793 -2.9340 -2.9340 -2.7772 -2.7772 -2.6103 -2.6103 -2.3227 -2.3227 -2.2369 -2.2369 -2.1858 -2.1858 -1.7885 -1.7885 -1.7653 -1.7653 -1.6320 -1.6320 -1.5964 -1.5964 -1.4714 -1.4714 -1.4236 -1.4236 5.4380 5.4380 5.4618 5.4618 5.4901 5.4901 6.4123 6.4123 6.4495 6.4495 6.5350 6.5350 6.9012 6.9012 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 0.0000 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 0.2309-0.3266 ( 11282 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4363 -29.4363 -29.4359 -29.4359 -21.1151 -21.1151 -20.9441 -20.9441 -20.9095 -20.9095 -20.7295 -20.7295 -20.6545 -20.6545 -20.5832 -20.5832 -4.3178 -4.3178 -4.0205 -4.0205 -3.7272 -3.7272 -3.2630 -3.2630 -3.1777 -3.1777 -3.0824 -3.0824 -2.9798 -2.9798 -2.8474 -2.8474 -2.6402 -2.6402 -2.3171 -2.3171 -1.9047 -1.9047 -1.8908 -1.8908 -1.8449 -1.8449 -1.7718 -1.7718 -1.6049 -1.6049 -1.4459 -1.4459 -1.3937 -1.3937 -1.3216 -1.3216 5.2340 5.2340 5.2641 5.2641 5.4295 5.4295 6.4620 6.4620 6.6046 6.6046 6.6718 6.6718 6.6887 6.6887 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 0.9676 0.9676 0.7657 0.7657 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 ( 11291 PWs) bands (ev): -53.3384 -53.3384 -30.0830 -30.0830 -29.4364 -29.4364 -29.4361 -29.4361 -21.0430 -21.0430 -20.9118 -20.9118 -20.9061 -20.9061 -20.7735 -20.7735 -20.6658 -20.6658 -20.6425 -20.6425 -4.0273 -4.0273 -4.0251 -4.0251 -3.6701 -3.6701 -3.1765 -3.1765 -3.0287 -3.0287 -3.0220 -3.0220 -3.0049 -3.0049 -2.8569 -2.8569 -2.8163 -2.8163 -2.3779 -2.3779 -2.2638 -2.2638 -2.2628 -2.2628 -1.6774 -1.6774 -1.6537 -1.6537 -1.5590 -1.5590 -1.4867 -1.4867 -1.4617 -1.4617 -1.3825 -1.3825 5.4097 5.4097 5.4305 5.4305 5.4600 5.4600 6.4014 6.4014 6.4563 6.4564 6.5369 6.5369 7.0510 7.0514 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11275 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4362 -29.4362 -29.4359 -29.4359 -21.1044 -21.1044 -20.9528 -20.9528 -20.9469 -20.9469 -20.7022 -20.7022 -20.6286 -20.6286 -20.5999 -20.5999 -4.2851 -4.2851 -4.2066 -4.2066 -3.7096 -3.7096 -3.3334 -3.3334 -2.9961 -2.9961 -2.9652 -2.9652 -2.8815 -2.8815 -2.6870 -2.6870 -2.6482 -2.6482 -2.3265 -2.3265 -2.1743 -2.1743 -1.8699 -1.8699 -1.8402 -1.8402 -1.6788 -1.6788 -1.6636 -1.6636 -1.5524 -1.5524 -1.5252 -1.5252 -1.2809 -1.2809 5.1430 5.1430 5.4535 5.4535 5.4790 5.4790 6.4444 6.4444 6.5029 6.5029 6.6978 6.6978 6.7238 6.7238 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 0.0000 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 0.4619 0.3266 ( 11262 PWs) bands (ev): -53.3384 -53.3384 -30.0827 -30.0827 -29.4360 -29.4360 -29.4357 -29.4357 -21.1353 -21.1353 -21.0162 -21.0162 -20.9737 -20.9737 -20.6319 -20.6319 -20.5974 -20.5974 -20.5716 -20.5716 -4.5376 -4.5376 -4.2987 -4.2987 -3.8403 -3.8403 -3.4456 -3.4456 -2.7958 -2.7958 -2.7738 -2.7738 -2.5660 -2.5660 -2.5169 -2.5169 -2.4523 -2.4523 -2.2642 -2.2642 -2.1358 -2.1358 -2.1043 -2.1043 -1.8069 -1.8069 -1.7881 -1.7881 -1.7626 -1.7626 -1.6610 -1.6610 -1.6152 -1.6152 -1.2218 -1.2218 5.0050 5.0050 5.5134 5.5134 5.5362 5.5362 6.4583 6.4583 6.4928 6.4928 6.5326 6.5326 6.8206 6.8206 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 0.0000 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 0.4619-0.6532 ( 11262 PWs) bands (ev): -53.3384 -53.3384 -30.0828 -30.0828 -29.4360 -29.4360 -29.4359 -29.4359 -21.0909 -21.0909 -21.0514 -21.0514 -20.9513 -20.9513 -20.6428 -20.6428 -20.6043 -20.6043 -20.5881 -20.5881 -4.5368 -4.5368 -4.2085 -4.2085 -3.8166 -3.8166 -3.3457 -3.3457 -2.8403 -2.8403 -2.7412 -2.7412 -2.6679 -2.6679 -2.5898 -2.5898 -2.3718 -2.3718 -2.1693 -2.1693 -2.0703 -2.0703 -2.0415 -2.0415 -2.0024 -2.0024 -1.8536 -1.8536 -1.8385 -1.8385 -1.6694 -1.6694 -1.6550 -1.6550 -1.2835 -1.2835 5.1541 5.1541 5.5188 5.5188 5.5411 5.5411 6.4510 6.4510 6.5106 6.5106 6.7000 6.7000 6.7145 6.7145 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 0.9999 0.9999 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 0.4619-0.4082 ( 11287 PWs) bands (ev): -53.3384 -53.3384 -30.0830 -30.0830 -29.4363 -29.4363 -29.4360 -29.4360 -21.0418 -21.0418 -20.9864 -20.9864 -20.9079 -20.9079 -20.7326 -20.7326 -20.6570 -20.6570 -20.6133 -20.6133 -4.2995 -4.2995 -4.0276 -4.0276 -3.6363 -3.6363 -3.0787 -3.0787 -3.0383 -3.0383 -2.9793 -2.9793 -2.9340 -2.9340 -2.7772 -2.7772 -2.6103 -2.6103 -2.3227 -2.3227 -2.2369 -2.2369 -2.1858 -2.1858 -1.7885 -1.7885 -1.7653 -1.7653 -1.6320 -1.6320 -1.5964 -1.5964 -1.4714 -1.4714 -1.4236 -1.4236 5.4380 5.4380 5.4618 5.4618 5.4901 5.4901 6.4123 6.4123 6.4495 6.4495 6.5350 6.5350 6.9012 6.9012 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 0.0000 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 = 0.2000 0.3464-0.2449 ( 11275 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4362 -29.4362 -29.4359 -29.4359 -21.1044 -21.1044 -20.9528 -20.9528 -20.9469 -20.9469 -20.7022 -20.7022 -20.6286 -20.6286 -20.5999 -20.5999 -4.2851 -4.2851 -4.2066 -4.2066 -3.7096 -3.7096 -3.3334 -3.3334 -2.9961 -2.9961 -2.9652 -2.9652 -2.8815 -2.8815 -2.6870 -2.6870 -2.6482 -2.6482 -2.3265 -2.3265 -2.1743 -2.1743 -1.8699 -1.8699 -1.8402 -1.8402 -1.6788 -1.6788 -1.6636 -1.6636 -1.5524 -1.5524 -1.5252 -1.5252 -1.2809 -1.2809 5.1430 5.1430 5.4535 5.4535 5.4790 5.4790 6.4444 6.4444 6.5029 6.5029 6.6978 6.6978 6.7238 6.7238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 11282 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4363 -29.4363 -29.4359 -29.4359 -21.1151 -21.1151 -20.9441 -20.9441 -20.9095 -20.9095 -20.7295 -20.7295 -20.6545 -20.6545 -20.5832 -20.5832 -4.3178 -4.3178 -4.0205 -4.0205 -3.7272 -3.7272 -3.2630 -3.2630 -3.1777 -3.1777 -3.0824 -3.0824 -2.9798 -2.9798 -2.8474 -2.8474 -2.6402 -2.6402 -2.3171 -2.3171 -1.9047 -1.9047 -1.8908 -1.8908 -1.8449 -1.8449 -1.7718 -1.7718 -1.6049 -1.6049 -1.4459 -1.4459 -1.3937 -1.3937 -1.3216 -1.3216 5.2340 5.2340 5.2641 5.2641 5.4295 5.4295 6.4620 6.4620 6.6046 6.6046 6.6718 6.6718 6.6887 6.6887 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 0.9676 0.9676 0.7657 0.7657 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 ( 11253 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4362 -29.4362 -29.4359 -29.4359 -21.0808 -21.0808 -21.0268 -21.0268 -20.9244 -20.9244 -20.6951 -20.6951 -20.6200 -20.6200 -20.5856 -20.5856 -4.4738 -4.4738 -4.1386 -4.1386 -3.7014 -3.7014 -3.2476 -3.2476 -3.0103 -3.0103 -2.8900 -2.8900 -2.7786 -2.7786 -2.5510 -2.5510 -2.4900 -2.4900 -2.2370 -2.2370 -2.1180 -2.1180 -2.0355 -2.0355 -1.8618 -1.8618 -1.8373 -1.8373 -1.7629 -1.7629 -1.7439 -1.7439 -1.5134 -1.5134 -1.3507 -1.3507 5.2646 5.2646 5.4765 5.4765 5.5293 5.5293 6.4419 6.4419 6.4972 6.4972 6.6399 6.6399 6.7281 6.7281 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 0.7588 0.7588 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 = 0.2000-0.5774 0.0816 ( 11287 PWs) bands (ev): -53.3384 -53.3384 -30.0830 -30.0830 -29.4363 -29.4363 -29.4360 -29.4360 -21.0418 -21.0418 -20.9864 -20.9864 -20.9079 -20.9079 -20.7326 -20.7326 -20.6570 -20.6570 -20.6133 -20.6133 -4.2995 -4.2995 -4.0276 -4.0276 -3.6363 -3.6363 -3.0787 -3.0787 -3.0383 -3.0383 -2.9793 -2.9793 -2.9340 -2.9340 -2.7772 -2.7772 -2.6103 -2.6103 -2.3227 -2.3227 -2.2369 -2.2369 -2.1858 -2.1858 -1.7885 -1.7885 -1.7653 -1.7653 -1.6320 -1.6320 -1.5964 -1.5964 -1.4714 -1.4714 -1.4236 -1.4236 5.4380 5.4380 5.4618 5.4618 5.4901 5.4901 6.4123 6.4123 6.4495 6.4495 6.5350 6.5350 6.9012 6.9012 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 0.0000 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 = 0.2000-0.5774 0.5715 ( 11253 PWs) bands (ev): -53.3384 -53.3384 -30.0829 -30.0829 -29.4362 -29.4362 -29.4359 -29.4359 -21.0808 -21.0808 -21.0268 -21.0268 -20.9244 -20.9244 -20.6951 -20.6951 -20.6200 -20.6200 -20.5856 -20.5856 -4.4738 -4.4738 -4.1386 -4.1386 -3.7014 -3.7014 -3.2476 -3.2476 -3.0103 -3.0103 -2.8900 -2.8900 -2.7786 -2.7786 -2.5510 -2.5510 -2.4900 -2.4900 -2.2370 -2.2370 -2.1180 -2.1180 -2.0355 -2.0355 -1.8618 -1.8618 -1.8373 -1.8373 -1.7629 -1.7629 -1.7439 -1.7439 -1.5134 -1.5134 -1.3507 -1.3507 5.2646 5.2646 5.4765 5.4765 5.5293 5.5293 6.4419 6.4419 6.4972 6.4972 6.6399 6.6399 6.7281 6.7281 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 0.7587 0.7587 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 = 0.2000-0.5774-0.4082 ( 11262 PWs) bands (ev): -53.3384 -53.3384 -30.0828 -30.0828 -29.4360 -29.4360 -29.4359 -29.4359 -21.0909 -21.0909 -21.0514 -21.0514 -20.9513 -20.9513 -20.6428 -20.6428 -20.6043 -20.6043 -20.5881 -20.5881 -4.5368 -4.5368 -4.2085 -4.2085 -3.8166 -3.8166 -3.3457 -3.3457 -2.8403 -2.8403 -2.7412 -2.7412 -2.6679 -2.6679 -2.5898 -2.5898 -2.3718 -2.3718 -2.1693 -2.1693 -2.0703 -2.0703 -2.0415 -2.0415 -2.0024 -2.0024 -1.8536 -1.8536 -1.8385 -1.8385 -1.6694 -1.6694 -1.6550 -1.6550 -1.2835 -1.2835 5.1541 5.1541 5.5188 5.5188 5.5411 5.5411 6.4510 6.4510 6.5106 6.5106 6.7000 6.7000 6.7145 6.7145 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2802 ev ! total energy = -418.19524935 Ry Harris-Foulkes estimate = -418.19524935 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -295.44928633 Ry hartree contribution = 172.85108659 Ry xc contribution = -78.53721175 Ry ewald contribution = -217.05944359 Ry smearing contrib. (-TS) = -0.00039425 Ry convergence has been achieved in 11 iterations Writing output data file ZrTiF6.save init_run : 1.66s CPU 1.72s WALL ( 1 calls) electrons : 62.07s CPU 62.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.50s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 54.22s CPU 54.97s WALL ( 11 calls) sum_band : 7.52s CPU 7.60s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.20s CPU 0.21s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 437 calls) cegterg : 51.65s CPU 52.12s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.13s WALL ( 209 calls) addusdens : 0.09s CPU 0.08s WALL ( 11 calls) Called by *egterg: h_psi : 37.07s CPU 37.36s WALL ( 988 calls) s_psi : 1.05s CPU 1.08s WALL ( 988 calls) g_psi : 0.09s CPU 0.09s WALL ( 760 calls) cdiaghg : 7.99s CPU 8.06s WALL ( 969 calls) cegterg:over : 2.20s CPU 2.10s WALL ( 760 calls) cegterg:upda : 1.96s CPU 2.00s WALL ( 760 calls) cegterg:last : 0.78s CPU 0.82s WALL ( 227 calls) cdiaghg:chol : 0.48s CPU 0.48s WALL ( 969 calls) cdiaghg:inve : 0.31s CPU 0.30s WALL ( 969 calls) cdiaghg:para : 0.44s CPU 0.53s WALL ( 1938 calls) Called by h_psi: h_psi:vloc : 33.95s CPU 34.26s WALL ( 988 calls) h_psi:vnl : 3.03s CPU 2.97s WALL ( 988 calls) add_vuspsi : 1.43s CPU 1.38s WALL ( 988 calls) General routines calbec : 2.26s CPU 2.14s WALL ( 1197 calls) fft : 0.06s CPU 0.09s WALL ( 224 calls) fftw : 38.17s CPU 38.57s WALL ( 183140 calls) Parallel routines fft_scatter : 12.61s CPU 12.81s WALL ( 183364 calls) PWSCF : 1m 6.49s CPU 1m 9.55s WALL This run was terminated on: 18: 5:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=