Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:35 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 78 77 21 2705 2685 389 Max 80 78 22 2708 2698 392 Sum 2815 2803 769 97425 96909 14043 bravais-lattice index = 14 lattice parameter (alat) = 11.2779 a.u. unit-cell volume = 1003.5105 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 11.277885 celldm(2)= 1.000000 celldm(3)= 0.807808 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.807808 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.237917 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 0.2475835), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4951670), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2475835), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4951670), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2475835), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4951670), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2475835), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4951670), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2475835), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4951670), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2475835), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4951670), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2475835), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4951670), 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 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 97425 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 96909 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 688, 86) NL pseudopotentials 0.85 Mb ( 344, 162) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2708) G-vector shells 0.01 Mb ( 1246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.61 Mb ( 688, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.43 Mb ( 162, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.88797, renormalised to 72.00000 Starting wfc are 80 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 15.6 secs total energy = -455.66071028 Ry Harris-Foulkes estimate = -458.38557577 Ry estimated scf accuracy < 3.93141939 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs total energy = -454.55820437 Ry Harris-Foulkes estimate = -458.14401243 Ry estimated scf accuracy < 8.38941844 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 3.8 total cpu time spent up to now is 31.3 secs total energy = -457.00596709 Ry Harris-Foulkes estimate = -457.48733959 Ry estimated scf accuracy < 1.29664351 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 4.2 total cpu time spent up to now is 38.3 secs total energy = -456.99976219 Ry Harris-Foulkes estimate = -457.10319520 Ry estimated scf accuracy < 0.23927061 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 2.8 total cpu time spent up to now is 45.2 secs total energy = -457.04047028 Ry Harris-Foulkes estimate = -457.04194670 Ry estimated scf accuracy < 0.00277937 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 3.8 total cpu time spent up to now is 53.9 secs total energy = -457.04118178 Ry Harris-Foulkes estimate = -457.04127403 Ry estimated scf accuracy < 0.00024574 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -457.04119625 Ry Harris-Foulkes estimate = -457.04126612 Ry estimated scf accuracy < 0.00018177 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.5 total cpu time spent up to now is 67.0 secs total energy = -457.04122675 Ry Harris-Foulkes estimate = -457.04122678 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 75.5 secs total energy = -457.04122691 Ry Harris-Foulkes estimate = -457.04122701 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 81.6 secs total energy = -457.04122693 Ry Harris-Foulkes estimate = -457.04122694 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 1.6 total cpu time spent up to now is 87.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12091 PWs) bands (ev): -55.2159 -55.2159 -32.0250 -32.0250 -31.3971 -31.3971 -31.3784 -31.3784 -21.7108 -21.7108 -21.6201 -21.6201 -20.1914 -20.1914 -19.8673 -19.8673 -19.8673 -19.8673 -19.5472 -19.5472 -19.5239 -19.5239 -19.4745 -19.4745 -10.3825 -10.3825 -10.3723 -10.3723 -10.3065 -10.3065 -10.2960 -10.2960 -8.0510 -8.0510 -7.9479 -7.9479 -2.7273 -2.7273 -2.7191 -2.7191 -2.6913 -2.6913 -2.6308 -2.6308 -2.4158 -2.4158 -2.4099 -2.4099 -1.7940 -1.7940 -1.7059 -1.7059 -1.7040 -1.7040 -1.0478 -1.0478 -1.0339 -1.0339 -0.9203 -0.9203 -0.6756 -0.6756 -0.6333 -0.6333 -0.4459 -0.4459 -0.2966 -0.2966 -0.2725 -0.2725 -0.2404 -0.2404 4.9938 4.9938 5.0541 5.0541 5.0794 5.0794 7.1123 7.1123 7.9152 7.9152 7.9162 7.9162 10.1159 10.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2476 ( 12128 PWs) bands (ev): -55.2158 -55.2158 -32.0251 -32.0251 -31.3970 -31.3970 -31.3787 -31.3787 -21.6986 -21.6986 -21.6221 -21.6221 -20.1842 -20.1842 -19.8804 -19.8804 -19.8804 -19.8804 -19.5354 -19.5354 -19.5098 -19.5098 -19.4934 -19.4934 -10.3807 -10.3807 -10.3704 -10.3704 -10.3131 -10.3131 -10.3026 -10.3026 -8.0463 -8.0463 -7.9678 -7.9678 -2.7278 -2.7278 -2.7237 -2.7237 -2.6503 -2.6503 -2.5192 -2.5192 -2.4958 -2.4958 -2.4816 -2.4816 -1.7801 -1.7801 -1.7369 -1.7369 -1.7362 -1.7362 -0.9156 -0.9156 -0.9135 -0.9135 -0.8827 -0.8827 -0.7041 -0.7041 -0.6470 -0.6470 -0.6373 -0.6373 -0.2887 -0.2887 -0.2544 -0.2544 -0.2446 -0.2446 5.0114 5.0114 5.0481 5.0481 5.0753 5.0753 7.5268 7.5268 7.8978 7.8978 7.8988 7.8988 10.3582 10.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4952 ( 12098 PWs) bands (ev): -55.2158 -55.2158 -32.0252 -32.0252 -31.3968 -31.3968 -31.3793 -31.3793 -21.6755 -21.6755 -21.6284 -21.6284 -20.1714 -20.1714 -19.8996 -19.8996 -19.8996 -19.8996 -19.5405 -19.5405 -19.5032 -19.5032 -19.4888 -19.4888 -10.3764 -10.3764 -10.3661 -10.3661 -10.3248 -10.3248 -10.3144 -10.3144 -8.0330 -8.0330 -8.0057 -8.0057 -2.7521 -2.7521 -2.7465 -2.7465 -2.5757 -2.5757 -2.5714 -2.5714 -2.5543 -2.5543 -2.2170 -2.2170 -1.8355 -1.8355 -1.8115 -1.8115 -1.8097 -1.8097 -1.0793 -1.0793 -0.8351 -0.8351 -0.6850 -0.6850 -0.6759 -0.6759 -0.6626 -0.6626 -0.6295 -0.6295 -0.3462 -0.3462 -0.2587 -0.2587 -0.2406 -0.2406 5.0335 5.0335 5.0382 5.0382 5.0719 5.0719 7.8664 7.8664 7.8672 7.8672 8.5760 8.5760 9.9386 9.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2309-0.0000 ( 12110 PWs) bands (ev): -55.2159 -55.2159 -32.0251 -32.0251 -31.3972 -31.3972 -31.3784 -31.3784 -21.6981 -21.6981 -21.6247 -21.6247 -20.2004 -20.2004 -19.8763 -19.8763 -19.8663 -19.8663 -19.5502 -19.5502 -19.5272 -19.5272 -19.4639 -19.4639 -10.3763 -10.3763 -10.3607 -10.3607 -10.3037 -10.3037 -10.2942 -10.2942 -8.0414 -8.0414 -7.9570 -7.9570 -2.8092 -2.8092 -2.7165 -2.7165 -2.6709 -2.6709 -2.5683 -2.5683 -2.4139 -2.4139 -2.3770 -2.3770 -1.7219 -1.7219 -1.6838 -1.6838 -1.6564 -1.6564 -1.0597 -1.0597 -1.0226 -1.0226 -0.9892 -0.9892 -0.8106 -0.8106 -0.6776 -0.6776 -0.4448 -0.4448 -0.3305 -0.3305 -0.2958 -0.2958 -0.2661 -0.2661 5.0130 5.0130 5.0677 5.0677 5.1034 5.1034 7.4024 7.4024 7.7975 7.7975 7.9237 7.9237 9.9985 9.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2476 ( 12113 PWs) bands (ev): -55.2158 -55.2158 -32.0251 -32.0251 -31.3971 -31.3971 -31.3787 -31.3787 -21.6880 -21.6880 -21.6258 -21.6258 -20.1876 -20.1876 -19.8880 -19.8880 -19.8805 -19.8805 -19.5408 -19.5408 -19.5146 -19.5146 -19.4836 -19.4836 -10.3739 -10.3739 -10.3628 -10.3628 -10.3087 -10.3087 -10.2984 -10.2984 -8.0395 -8.0395 -7.9742 -7.9742 -2.8061 -2.8061 -2.7260 -2.7260 -2.6073 -2.6073 -2.5049 -2.5049 -2.4620 -2.4620 -2.4452 -2.4452 -1.7704 -1.7704 -1.7061 -1.7061 -1.6601 -1.6601 -0.9688 -0.9688 -0.9385 -0.9385 -0.8787 -0.8787 -0.8122 -0.8122 -0.6863 -0.6863 -0.6371 -0.6371 -0.3311 -0.3311 -0.2861 -0.2861 -0.2536 -0.2536 5.0291 5.0291 5.0615 5.0615 5.0980 5.0980 7.5738 7.5738 7.8961 7.8961 8.0403 8.0403 10.1848 10.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4952 ( 12103 PWs) bands (ev): -55.2158 -55.2158 -32.0252 -32.0252 -31.3969 -31.3969 -31.3793 -31.3793 -21.6692 -21.6692 -21.6299 -21.6299 -20.1650 -20.1650 -19.9071 -19.9071 -19.8998 -19.8998 -19.5406 -19.5406 -19.5078 -19.5078 -19.4924 -19.4924 -10.3734 -10.3734 -10.3621 -10.3621 -10.3161 -10.3161 -10.3068 -10.3068 -8.0303 -8.0303 -8.0081 -8.0081 -2.8219 -2.8219 -2.7586 -2.7586 -2.5744 -2.5744 -2.5160 -2.5160 -2.5138 -2.5138 -2.1771 -2.1771 -1.8512 -1.8512 -1.7790 -1.7790 -1.7537 -1.7537 -1.0346 -1.0346 -0.9048 -0.9048 -0.7860 -0.7860 -0.6992 -0.6992 -0.6700 -0.6700 -0.6455 -0.6455 -0.3915 -0.3915 -0.2868 -0.2868 -0.2526 -0.2526 5.0353 5.0353 5.0627 5.0627 5.0930 5.0930 7.7166 7.7166 7.8642 7.8642 8.8670 8.8670 10.1656 10.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4619-0.0000 ( 12106 PWs) bands (ev): -55.2159 -55.2159 -32.0251 -32.0251 -31.3972 -31.3972 -31.3784 -31.3784 -21.6719 -21.6719 -21.6375 -21.6375 -20.2155 -20.2155 -19.8894 -19.8894 -19.8647 -19.8647 -19.5562 -19.5562 -19.5320 -19.5320 -19.4471 -19.4471 -10.3710 -10.3710 -10.3372 -10.3372 -10.2987 -10.2987 -10.2916 -10.2916 -8.0200 -8.0200 -7.9777 -7.9777 -2.9224 -2.9224 -2.7119 -2.7119 -2.6749 -2.6749 -2.4779 -2.4779 -2.3162 -2.3162 -2.2964 -2.2964 -1.7327 -1.7327 -1.6516 -1.6516 -1.4911 -1.4911 -1.1442 -1.1442 -1.0879 -1.0879 -1.0758 -1.0758 -0.9718 -0.9718 -0.7053 -0.7053 -0.4408 -0.4408 -0.4084 -0.4084 -0.3679 -0.3679 -0.2735 -0.2735 5.0311 5.0311 5.0892 5.0892 5.1496 5.1496 7.5348 7.5348 7.9374 7.9374 8.2418 8.2418 9.3824 9.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4619 0.2476 ( 12129 PWs) bands (ev): -55.2158 -55.2158 -32.0252 -32.0252 -31.3971 -31.3971 -31.3787 -31.3787 -21.6662 -21.6662 -21.6364 -21.6364 -20.1935 -20.1935 -19.9009 -19.9009 -19.8791 -19.8791 -19.5506 -19.5506 -19.5193 -19.5193 -19.4705 -19.4705 -10.3715 -10.3715 -10.3416 -10.3416 -10.2991 -10.2991 -10.2947 -10.2947 -8.0241 -8.0241 -7.9891 -7.9891 -2.9075 -2.9075 -2.7293 -2.7293 -2.5646 -2.5646 -2.5400 -2.5400 -2.3685 -2.3685 -2.2962 -2.2962 -1.7878 -1.7878 -1.6647 -1.6647 -1.5134 -1.5134 -1.1106 -1.1106 -1.0602 -1.0602 -0.9608 -0.9608 -0.8487 -0.8487 -0.7080 -0.7080 -0.6171 -0.6171 -0.4102 -0.4102 -0.3614 -0.3614 -0.2546 -0.2546 5.0368 5.0368 5.0952 5.0952 5.1379 5.1379 7.4952 7.4952 7.9078 7.9078 8.7121 8.7121 9.5086 9.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4619 0.4952 ( 12152 PWs) bands (ev): -55.2158 -55.2158 -32.0253 -32.0253 -31.3969 -31.3969 -31.3792 -31.3792 -21.6562 -21.6562 -21.6352 -21.6352 -20.1546 -20.1546 -19.9190 -19.9190 -19.8994 -19.8994 -19.5490 -19.5490 -19.5120 -19.5120 -19.4945 -19.4945 -10.3755 -10.3755 -10.3441 -10.3441 -10.3023 -10.3023 -10.2985 -10.2985 -8.0251 -8.0251 -8.0129 -8.0129 -2.9233 -2.9233 -2.7718 -2.7718 -2.5992 -2.5992 -2.4181 -2.4181 -2.4035 -2.4035 -2.0933 -2.0933 -1.9095 -1.9095 -1.7336 -1.7336 -1.6361 -1.6361 -1.0527 -1.0527 -1.0146 -1.0146 -0.9450 -0.9450 -0.7185 -0.7185 -0.6900 -0.6900 -0.6146 -0.6146 -0.4835 -0.4835 -0.3614 -0.3614 -0.2548 -0.2548 5.0279 5.0279 5.0999 5.0999 5.1348 5.1348 7.5453 7.5453 7.8688 7.8688 9.4923 9.4923 10.1612 10.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.3464-0.0000 ( 12140 PWs) bands (ev): -55.2159 -55.2159 -32.0251 -32.0251 -31.3972 -31.3972 -31.3784 -31.3784 -21.6786 -21.6786 -21.6334 -21.6334 -20.2125 -20.2125 -19.8842 -19.8842 -19.8683 -19.8683 -19.5541 -19.5541 -19.5312 -19.5312 -19.4506 -19.4506 -10.3691 -10.3691 -10.3447 -10.3447 -10.3054 -10.3054 -10.2862 -10.2862 -8.0255 -8.0255 -7.9723 -7.9723 -2.8683 -2.8683 -2.7511 -2.7511 -2.6744 -2.6744 -2.4517 -2.4517 -2.4102 -2.4102 -2.3025 -2.3025 -1.6908 -1.6908 -1.6768 -1.6768 -1.5265 -1.5265 -1.1307 -1.1307 -1.0674 -1.0674 -0.9961 -0.9961 -0.9419 -0.9419 -0.7652 -0.7652 -0.4422 -0.4422 -0.3911 -0.3911 -0.3215 -0.3215 -0.2988 -0.2988 5.0384 5.0384 5.0832 5.0832 5.1341 5.1341 7.6561 7.6561 7.7341 7.7341 8.1310 8.1310 9.7263 9.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2476 ( 12146 PWs) bands (ev): -55.2158 -55.2158 -32.0251 -32.0251 -31.3971 -31.3971 -31.3787 -31.3787 -21.6718 -21.6718 -21.6329 -21.6329 -20.1925 -20.1925 -19.8964 -19.8964 -19.8818 -19.8818 -19.5454 -19.5454 -19.5198 -19.5198 -19.4744 -19.4744 -10.3701 -10.3701 -10.3468 -10.3468 -10.3085 -10.3085 -10.2886 -10.2886 -8.0279 -8.0279 -7.9853 -7.9853 -2.8634 -2.8634 -2.7590 -2.7590 -2.5772 -2.5772 -2.4932 -2.4932 -2.4447 -2.4447 -2.3206 -2.3206 -1.7382 -1.7382 -1.7008 -1.7008 -1.5483 -1.5483 -1.1006 -1.1006 -0.9437 -0.9437 -0.9245 -0.9245 -0.8707 -0.8707 -0.7668 -0.7668 -0.6212 -0.6212 -0.3941 -0.3941 -0.3242 -0.3242 -0.2713 -0.2713 5.0556 5.0556 5.0753 5.0753 5.1248 5.1248 7.5924 7.5924 7.8341 7.8341 8.4409 8.4409 9.9173 9.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4952 ( 12144 PWs) bands (ev): -55.2158 -55.2158 -32.0253 -32.0253 -31.3969 -31.3969 -31.3792 -31.3792 -21.6595 -21.6595 -21.6334 -21.6334 -20.1566 -20.1566 -19.9151 -19.9151 -19.9018 -19.9018 -19.5406 -19.5406 -19.5147 -19.5147 -19.4966 -19.4966 -10.3711 -10.3711 -10.3512 -10.3512 -10.3124 -10.3124 -10.2930 -10.2930 -8.0271 -8.0271 -8.0109 -8.0109 -2.8870 -2.8870 -2.7944 -2.7944 -2.5662 -2.5662 -2.4900 -2.4900 -2.4035 -2.4035 -2.1208 -2.1208 -1.8501 -1.8501 -1.7818 -1.7818 -1.6559 -1.6559 -1.0455 -1.0455 -0.9723 -0.9723 -0.8656 -0.8656 -0.7638 -0.7638 -0.6926 -0.6926 -0.6393 -0.6393 -0.4588 -0.4588 -0.3307 -0.3307 -0.2670 -0.2670 5.0465 5.0465 5.0775 5.0775 5.1260 5.1260 7.6153 7.6153 7.8275 7.8275 9.2809 9.2809 10.4777 10.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.5774-0.0000 ( 12112 PWs) bands (ev): -55.2159 -55.2159 -32.0251 -32.0251 -31.3973 -31.3973 -31.3784 -31.3784 -21.6598 -21.6598 -21.6453 -21.6453 -20.2203 -20.2203 -19.8869 -19.8869 -19.8716 -19.8716 -19.5562 -19.5562 -19.5335 -19.5335 -19.4429 -19.4429 -10.3641 -10.3641 -10.3325 -10.3325 -10.3131 -10.3131 -10.2774 -10.2774 -8.0082 -8.0082 -7.9892 -7.9892 -2.8947 -2.8947 -2.7725 -2.7725 -2.6787 -2.6787 -2.4257 -2.4257 -2.3180 -2.3180 -2.2909 -2.2909 -1.6920 -1.6920 -1.6521 -1.6521 -1.4512 -1.4512 -1.1593 -1.1593 -1.0761 -1.0761 -1.0630 -1.0630 -0.9936 -0.9936 -0.8297 -0.8297 -0.4423 -0.4423 -0.4012 -0.4012 -0.3734 -0.3734 -0.3099 -0.3099 5.0518 5.0518 5.1009 5.1009 5.1464 5.1464 7.5774 7.5774 7.7840 7.7840 8.7883 8.7883 9.1777 9.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2476 ( 12122 PWs) bands (ev): -55.2158 -55.2158 -32.0252 -32.0252 -31.3971 -31.3971 -31.3787 -31.3787 -21.6561 -21.6561 -21.6429 -21.6429 -20.1955 -20.1955 -19.8992 -19.8992 -19.8853 -19.8853 -19.5482 -19.5482 -19.5226 -19.5226 -19.4689 -19.4689 -10.3657 -10.3657 -10.3353 -10.3353 -10.3153 -10.3153 -10.2791 -10.2791 -8.0148 -8.0148 -7.9982 -7.9982 -2.8875 -2.8875 -2.7850 -2.7850 -2.5566 -2.5566 -2.5009 -2.5009 -2.3862 -2.3862 -2.2721 -2.2721 -1.7362 -1.7362 -1.6757 -1.6757 -1.4839 -1.4839 -1.1239 -1.1239 -1.0537 -1.0537 -0.9395 -0.9395 -0.8767 -0.8767 -0.8215 -0.8215 -0.6108 -0.6108 -0.4192 -0.4192 -0.3579 -0.3579 -0.2864 -0.2864 5.0644 5.0644 5.0982 5.0982 5.1337 5.1337 7.5723 7.5723 7.7906 7.7906 9.0813 9.0813 9.4049 9.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4952 ( 12134 PWs) bands (ev): -55.2158 -55.2158 -32.0253 -32.0253 -31.3970 -31.3970 -31.3792 -31.3792 -21.6497 -21.6497 -21.6394 -21.6394 -20.1509 -20.1509 -19.9180 -19.9180 -19.9057 -19.9057 -19.5430 -19.5430 -19.5137 -19.5137 -19.5020 -19.5020 -10.3682 -10.3682 -10.3398 -10.3398 -10.3189 -10.3189 -10.2818 -10.2818 -8.0228 -8.0228 -8.0149 -8.0149 -2.9157 -2.9157 -2.8260 -2.8260 -2.5519 -2.5519 -2.4338 -2.4338 -2.3798 -2.3798 -2.0823 -2.0823 -1.8579 -1.8579 -1.7599 -1.7599 -1.6109 -1.6109 -1.0574 -1.0574 -1.0104 -1.0104 -0.9287 -0.9287 -0.8045 -0.8045 -0.6912 -0.6912 -0.6402 -0.6402 -0.5000 -0.5000 -0.3546 -0.3546 -0.2834 -0.2834 5.0503 5.0503 5.0942 5.0942 5.1409 5.1409 7.5870 7.5870 7.7797 7.7797 9.8075 9.8075 10.0401 10.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2309-0.2476 ( 12113 PWs) bands (ev): -55.2158 -55.2158 -32.0251 -32.0251 -31.3971 -31.3971 -31.3787 -31.3787 -21.6882 -21.6882 -21.6256 -21.6256 -20.1879 -20.1879 -19.8892 -19.8892 -19.8790 -19.8790 -19.5390 -19.5390 -19.5142 -19.5142 -19.4857 -19.4857 -10.3782 -10.3782 -10.3578 -10.3578 -10.3098 -10.3098 -10.2981 -10.2981 -8.0396 -8.0396 -7.9740 -7.9740 -2.8059 -2.8059 -2.7237 -2.7237 -2.6184 -2.6184 -2.5099 -2.5099 -2.4574 -2.4574 -2.4384 -2.4384 -1.7425 -1.7425 -1.7143 -1.7143 -1.6772 -1.6772 -0.9748 -0.9748 -0.9150 -0.9150 -0.8943 -0.8943 -0.8171 -0.8171 -0.6857 -0.6857 -0.6356 -0.6356 -0.3267 -0.3267 -0.2960 -0.2960 -0.2483 -0.2483 5.0314 5.0314 5.0621 5.0621 5.0945 5.0945 7.6648 7.6648 7.9090 7.9090 7.9109 7.9109 10.2483 10.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2309-0.4952 ( 12103 PWs) bands (ev): -55.2158 -55.2158 -32.0252 -32.0252 -31.3969 -31.3969 -31.3793 -31.3793 -21.6695 -21.6695 -21.6296 -21.6296 -20.1653 -20.1653 -19.9077 -19.9077 -19.8990 -19.8990 -19.5384 -19.5384 -19.5087 -19.5087 -19.4936 -19.4936 -10.3767 -10.3767 -10.3583 -10.3583 -10.3163 -10.3163 -10.3071 -10.3071 -8.0314 -8.0314 -8.0069 -8.0069 -2.8242 -2.8242 -2.7560 -2.7560 -2.5995 -2.5995 -2.5106 -2.5106 -2.4911 -2.4911 -2.1823 -2.1823 -1.8426 -1.8426 -1.7858 -1.7858 -1.7522 -1.7522 -1.0361 -1.0361 -0.9067 -0.9067 -0.7841 -0.7841 -0.6935 -0.6935 -0.6646 -0.6646 -0.6572 -0.6572 -0.3876 -0.3876 -0.2974 -0.2974 -0.2454 -0.2454 5.0380 5.0380 5.0606 5.0606 5.0922 5.0922 7.7195 7.7195 7.8727 7.8727 8.8407 8.8407 10.1705 10.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4619-0.2476 ( 12129 PWs) bands (ev): -55.2158 -55.2158 -32.0252 -32.0252 -31.3971 -31.3971 -31.3787 -31.3787 -21.6667 -21.6667 -21.6358 -21.6358 -20.1940 -20.1940 -19.9014 -19.9014 -19.8782 -19.8782 -19.5481 -19.5481 -19.5195 -19.5195 -19.4727 -19.4727 -10.3746 -10.3746 -10.3370 -10.3370 -10.3020 -10.3020 -10.2932 -10.2932 -8.0244 -8.0244 -7.9887 -7.9887 -2.9068 -2.9068 -2.7275 -2.7275 -2.5891 -2.5891 -2.5325 -2.5325 -2.3589 -2.3589 -2.2926 -2.2926 -1.7725 -1.7725 -1.6703 -1.6703 -1.5186 -1.5186 -1.1137 -1.1137 -1.0689 -1.0689 -0.9394 -0.9394 -0.8644 -0.8644 -0.7066 -0.7066 -0.6150 -0.6150 -0.4046 -0.4046 -0.3709 -0.3709 -0.2518 -0.2518 5.0398 5.0398 5.0943 5.0943 5.1351 5.1351 7.5512 7.5512 7.9170 7.9170 8.5215 8.5215 9.6836 9.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4619-0.4952 ( 12152 PWs) bands (ev): -55.2158 -55.2158 -32.0253 -32.0253 -31.3969 -31.3969 -31.3792 -31.3792 -21.6570 -21.6570 -21.6345 -21.6345 -20.1551 -20.1551 -19.9191 -19.9191 -19.8989 -19.8989 -19.5455 -19.5455 -19.5143 -19.5143 -19.4956 -19.4956 -10.3775 -10.3775 -10.3415 -10.3415 -10.3032 -10.3032 -10.2984 -10.2984 -8.0278 -8.0278 -8.0100 -8.0100 -2.9250 -2.9250 -2.7701 -2.7701 -2.6152 -2.6152 -2.4132 -2.4132 -2.3863 -2.3863 -2.1034 -2.1034 -1.9025 -1.9025 -1.7384 -1.7384 -1.6306 -1.6306 -1.0539 -1.0539 -1.0247 -1.0247 -0.9405 -0.9405 -0.7095 -0.7095 -0.6829 -0.6829 -0.6310 -0.6310 -0.4742 -0.4742 -0.3714 -0.3714 -0.2508 -0.2508 5.0297 5.0297 5.0981 5.0981 5.1345 5.1345 7.5516 7.5516 7.8741 7.8741 9.4117 9.4117 10.2608 10.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2864 ev ! total energy = -457.04122693 Ry Harris-Foulkes estimate = -457.04122693 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.26382103 Ry hartree contribution = 191.26989223 Ry xc contribution = -91.21776280 Ry ewald contribution = -231.82953533 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TiH8xNF3x2.save init_run : 2.23s CPU 2.33s WALL ( 1 calls) electrons : 83.10s CPU 84.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 2.00s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 72.25s CPU 73.20s WALL ( 11 calls) sum_band : 10.41s CPU 10.51s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 0.26s CPU 0.28s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 437 calls) cegterg : 68.91s CPU 69.57s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.23s WALL ( 209 calls) addusdens : 0.15s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 49.43s CPU 49.96s WALL ( 830 calls) s_psi : 1.82s CPU 1.76s WALL ( 830 calls) g_psi : 0.14s CPU 0.13s WALL ( 602 calls) cdiaghg : 9.43s CPU 9.57s WALL ( 811 calls) cegterg:over : 3.28s CPU 3.26s WALL ( 602 calls) cegterg:upda : 2.59s CPU 2.60s WALL ( 602 calls) cegterg:last : 1.21s CPU 1.21s WALL ( 222 calls) cdiaghg:chol : 0.56s CPU 0.57s WALL ( 811 calls) cdiaghg:inve : 0.35s CPU 0.38s WALL ( 811 calls) cdiaghg:para : 0.74s CPU 0.72s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 44.70s CPU 45.21s WALL ( 830 calls) h_psi:vnl : 4.56s CPU 4.57s WALL ( 830 calls) add_vuspsi : 2.09s CPU 2.10s WALL ( 830 calls) General routines calbec : 3.30s CPU 3.33s WALL ( 1039 calls) fft : 0.14s CPU 0.15s WALL ( 356 calls) ffts : 0.03s CPU 0.04s WALL ( 92 calls) fftw : 49.96s CPU 50.51s WALL ( 229840 calls) interpolate : 0.06s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 14.43s CPU 14.94s WALL ( 230288 calls) PWSCF : 1m28.96s CPU 1m31.72s WALL This run was terminated on: 18: 1: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=