Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 33 9 3393 2143 308 Max 46 34 11 3400 2176 316 Sum 3253 2407 661 244589 155527 22323 bravais-lattice index = 14 lattice parameter (alat) = 10.4313 a.u. unit-cell volume = 1606.2452 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 10.431287 celldm(2)= 1.000000 celldm(3)= 1.634058 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 1.634058 ) 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 0.611973 ) PseudoPot. # 1 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8170290 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8170290 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8170290 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8170290 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8170290 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8170290 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8170290 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8170290 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8170290 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8170290 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8170290 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8170290 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2039911), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2039911), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2039911), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2039911), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2039911), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2039911), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2039911), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 244589 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 155527 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.78 Mb ( 576, 202) NL pseudopotentials 2.39 Mb ( 288, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3399) G-vector shells 0.01 Mb ( 1666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.10 Mb ( 576, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 167.55017, renormalised to 168.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 73.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 60.4 secs total energy = -1243.02949365 Ry Harris-Foulkes estimate = -1245.08656216 Ry estimated scf accuracy < 2.88905742 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 4.7 total cpu time spent up to now is 96.5 secs total energy = -1242.84410335 Ry Harris-Foulkes estimate = -1246.78151571 Ry estimated scf accuracy < 10.35902304 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 5.6 total cpu time spent up to now is 137.1 secs total energy = -1244.03619937 Ry Harris-Foulkes estimate = -1244.75296829 Ry estimated scf accuracy < 2.91618722 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 2.3 total cpu time spent up to now is 158.2 secs total energy = -1244.53227548 Ry Harris-Foulkes estimate = -1244.67273725 Ry estimated scf accuracy < 0.79113628 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 3.6 total cpu time spent up to now is 181.1 secs total energy = -1244.55527257 Ry Harris-Foulkes estimate = -1244.60793768 Ry estimated scf accuracy < 0.34581378 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 201.0 secs total energy = -1244.55115297 Ry Harris-Foulkes estimate = -1244.57309292 Ry estimated scf accuracy < 0.09445659 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 7.6 total cpu time spent up to now is 235.0 secs total energy = -1244.56873505 Ry Harris-Foulkes estimate = -1244.56959703 Ry estimated scf accuracy < 0.00590043 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 6.6 total cpu time spent up to now is 278.2 secs total energy = -1244.56931357 Ry Harris-Foulkes estimate = -1244.57084489 Ry estimated scf accuracy < 0.00550082 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 2.4 total cpu time spent up to now is 298.0 secs total energy = -1244.57014809 Ry Harris-Foulkes estimate = -1244.57031669 Ry estimated scf accuracy < 0.00105557 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 3.3 total cpu time spent up to now is 321.7 secs total energy = -1244.57012889 Ry Harris-Foulkes estimate = -1244.57031225 Ry estimated scf accuracy < 0.00092711 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 1.1 total cpu time spent up to now is 341.3 secs total energy = -1244.57019633 Ry Harris-Foulkes estimate = -1244.57020881 Ry estimated scf accuracy < 0.00004305 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.2 total cpu time spent up to now is 379.5 secs total energy = -1244.57021856 Ry Harris-Foulkes estimate = -1244.57022123 Ry estimated scf accuracy < 0.00002160 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 398.4 secs total energy = -1244.57021769 Ry Harris-Foulkes estimate = -1244.57021931 Ry estimated scf accuracy < 0.00000564 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 4.4 total cpu time spent up to now is 425.5 secs total energy = -1244.57021884 Ry Harris-Foulkes estimate = -1244.57021914 Ry estimated scf accuracy < 0.00000130 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 2.7 total cpu time spent up to now is 446.6 secs total energy = -1244.57021887 Ry Harris-Foulkes estimate = -1244.57021895 Ry estimated scf accuracy < 0.00000033 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 4.3 total cpu time spent up to now is 472.1 secs total energy = -1244.57021894 Ry Harris-Foulkes estimate = -1244.57021895 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 4.9 total cpu time spent up to now is 510.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19435 PWs) bands (ev): -39.9256 -39.9256 -39.9249 -39.9249 -39.7490 -39.7490 -39.7488 -39.7488 -16.5969 -16.5969 -16.5914 -16.5914 -16.4205 -16.4205 -16.4202 -16.4202 -15.9436 -15.9436 -15.9401 -15.9401 -15.9373 -15.9373 -15.9354 -15.9354 -15.7845 -15.7845 -15.7833 -15.7833 -15.7444 -15.7444 -15.7416 -15.7416 8.0588 8.0588 9.9123 9.9123 9.9922 9.9922 10.7408 10.7408 10.8168 10.8168 10.8706 10.8706 10.9728 10.9728 11.0063 11.0063 11.0408 11.0408 11.0628 11.0628 11.2709 11.2709 11.3295 11.3295 11.4816 11.4816 11.7801 11.7801 11.8042 11.8042 11.9715 11.9715 11.9879 11.9879 12.2196 12.2196 12.2635 12.2635 12.5314 12.5314 12.5478 12.5478 12.6172 12.6172 12.6721 12.6721 12.8906 12.8906 13.1400 13.1400 13.1898 13.1898 13.2738 13.2738 13.6184 13.6184 13.6670 13.6670 13.7343 13.7343 13.9688 13.9688 14.0273 14.0273 14.1204 14.1204 14.4151 14.4151 14.4503 14.4503 14.5541 14.5541 14.5946 14.5946 14.6535 14.6535 14.8248 14.8248 14.8893 14.8893 15.0454 15.0454 15.0777 15.0777 15.2050 15.2050 15.3224 15.3224 15.4223 15.4223 15.4472 15.4472 15.6115 15.6115 15.6794 15.6794 15.8953 15.8953 16.2226 16.2226 16.2310 16.2310 16.2652 16.2652 16.3459 16.3459 16.4149 16.4149 16.4809 16.4809 16.7331 16.7331 17.3111 17.3111 17.5528 17.5528 17.6392 17.6392 17.7319 17.7319 17.8048 17.8048 17.9393 17.9393 17.9718 17.9718 17.9825 17.9825 18.0642 18.0642 18.1282 18.1282 18.1344 18.1344 18.2011 18.2011 18.2224 18.2224 18.2484 18.2484 18.5272 18.5272 18.9200 18.9200 19.0023 19.0023 19.0637 19.0637 19.1716 19.1716 19.2305 19.2305 19.2425 19.2425 19.2530 19.2530 19.3090 19.3090 19.6148 19.6148 19.7039 19.7039 19.7647 19.7647 19.8245 19.8245 19.8437 19.8437 19.9538 19.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9754 0.9754 0.2650 0.2650 0.1856 0.1856 0.0017 0.0017 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2040 ( 19422 PWs) bands (ev): -39.9254 -39.9254 -39.9250 -39.9250 -39.7489 -39.7489 -39.7488 -39.7488 -16.5956 -16.5956 -16.5928 -16.5928 -16.4204 -16.4204 -16.4202 -16.4202 -15.9415 -15.9415 -15.9394 -15.9394 -15.9380 -15.9380 -15.9374 -15.9374 -15.7842 -15.7842 -15.7836 -15.7836 -15.7437 -15.7437 -15.7423 -15.7423 8.3246 8.3246 9.0498 9.0498 10.5571 10.5571 10.7366 10.7366 11.0090 11.0090 11.0742 11.0742 11.0766 11.0766 11.1113 11.1113 11.1947 11.1947 11.2076 11.2076 11.3498 11.3498 11.4023 11.4023 11.5286 11.5286 11.5400 11.5400 11.6195 11.6195 11.6602 11.6602 11.7762 11.7762 11.8484 11.8484 11.9480 11.9480 12.0237 12.0237 12.0497 12.0497 12.1468 12.1468 13.1471 13.1471 13.1927 13.1927 13.1968 13.1968 13.2854 13.2854 13.6663 13.6663 13.7276 13.7276 13.9262 13.9262 14.1021 14.1021 14.2601 14.2601 14.2666 14.2666 14.4240 14.4240 14.4957 14.4957 14.5618 14.5618 14.5788 14.5788 14.7580 14.7580 14.7634 14.7634 14.9044 14.9044 14.9960 14.9960 15.0950 15.0950 15.2350 15.2350 15.2754 15.2754 15.2767 15.2767 15.3634 15.3634 15.5386 15.5386 15.5854 15.5854 15.7391 15.7391 15.7656 15.7656 16.0941 16.0941 16.3662 16.3662 16.3870 16.3870 16.4788 16.4788 16.5522 16.5522 16.6227 16.6227 16.6547 16.6547 16.6782 16.6782 16.7443 16.7443 16.8475 16.8475 17.0194 17.0194 17.1028 17.1028 17.4858 17.4858 17.7433 17.7433 17.9016 17.9016 17.9419 17.9419 17.9728 17.9728 18.1051 18.1051 18.1280 18.1280 18.6652 18.6652 18.7782 18.7782 18.7824 18.7824 18.8732 18.8732 19.0289 19.0289 19.1270 19.1270 19.1852 19.1852 19.2085 19.2085 19.2348 19.2348 19.2409 19.2409 19.4003 19.4003 19.6615 19.6615 19.6742 19.6742 19.7101 19.7101 19.7515 19.7515 19.7578 19.7578 20.3252 20.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6625 0.6625 0.2678 0.2678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 19404 PWs) bands (ev): -39.9254 -39.9254 -39.9248 -39.9248 -39.7489 -39.7489 -39.7487 -39.7487 -16.5976 -16.5976 -16.5927 -16.5927 -16.4215 -16.4215 -16.4212 -16.4212 -15.9438 -15.9438 -15.9413 -15.9413 -15.9389 -15.9389 -15.9362 -15.9362 -15.7860 -15.7860 -15.7848 -15.7848 -15.7449 -15.7449 -15.7421 -15.7421 8.2999 8.2999 10.1216 10.1216 10.2042 10.2042 10.8364 10.8364 10.9669 10.9669 11.0062 11.0062 11.1196 11.1196 11.1373 11.1373 11.1629 11.1629 11.2122 11.2122 11.3947 11.3947 11.4787 11.4787 11.6345 11.6345 11.8678 11.8678 11.9677 11.9677 12.0676 12.0676 12.1553 12.1553 12.3131 12.3131 12.4093 12.4093 12.5290 12.5290 12.5507 12.5507 12.6469 12.6469 12.6932 12.6932 12.8749 12.8749 13.0013 13.0013 13.1875 13.1875 13.3364 13.3364 13.5825 13.5825 13.6571 13.6571 13.7409 13.7409 13.8092 13.8092 13.8665 13.8665 14.0556 14.0556 14.3533 14.3533 14.4215 14.4215 14.5003 14.5003 14.5581 14.5581 14.5906 14.5906 14.7777 14.7777 14.8408 14.8408 14.9521 14.9521 15.0402 15.0402 15.1499 15.1499 15.2957 15.2957 15.3553 15.3553 15.3806 15.3806 15.5978 15.5978 15.7517 15.7517 15.8194 15.8194 15.8747 15.8747 16.0090 16.0090 16.1677 16.1677 16.2204 16.2204 16.2600 16.2600 16.4392 16.4392 16.4755 16.4755 16.5785 16.5785 16.7614 16.7614 16.9943 16.9943 17.0340 17.0340 17.2255 17.2255 17.5227 17.5227 17.5728 17.5728 17.6188 17.6188 17.7150 17.7150 17.9236 17.9236 17.9646 17.9646 18.1513 18.1513 18.2851 18.2851 18.6600 18.6600 18.7819 18.7819 18.7910 18.7910 18.8820 18.8820 18.9499 18.9499 19.0214 19.0214 19.1722 19.1722 19.2997 19.2997 19.3811 19.3811 19.4133 19.4133 19.5169 19.5169 19.6617 19.6617 19.7283 19.7283 19.8418 19.8418 19.9190 19.9190 19.9835 19.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2040 ( 19368 PWs) bands (ev): -39.9252 -39.9252 -39.9249 -39.9249 -39.7488 -39.7488 -39.7487 -39.7487 -16.5963 -16.5963 -16.5939 -16.5939 -16.4215 -16.4215 -16.4213 -16.4213 -15.9422 -15.9422 -15.9405 -15.9405 -15.9397 -15.9397 -15.9379 -15.9379 -15.7857 -15.7857 -15.7851 -15.7851 -15.7442 -15.7442 -15.7428 -15.7428 8.5596 8.5596 9.2704 9.2704 10.7603 10.7603 10.9060 10.9060 11.0568 11.0568 11.1695 11.1695 11.2212 11.2212 11.2428 11.2428 11.2858 11.2858 11.3687 11.3687 11.4628 11.4628 11.5371 11.5371 11.6316 11.6316 11.7035 11.7035 11.7666 11.7666 11.8065 11.8065 11.8856 11.8856 11.9328 11.9328 12.0415 12.0415 12.1211 12.1211 12.1713 12.1713 12.2539 12.2539 13.1183 13.1183 13.1700 13.1700 13.2111 13.2111 13.3112 13.3112 13.6602 13.6602 13.6926 13.6926 13.8999 13.8999 13.9838 13.9838 14.1080 14.1080 14.2663 14.2663 14.2870 14.2870 14.3858 14.3858 14.4370 14.4370 14.5278 14.5278 14.6236 14.6236 14.6413 14.6413 14.8008 14.8008 14.9203 14.9203 14.9592 14.9592 15.1489 15.1489 15.2418 15.2418 15.2755 15.2755 15.3970 15.3970 15.4311 15.4311 15.4899 15.4899 15.5659 15.5659 15.6535 15.6535 15.8297 15.8297 16.0551 16.0551 16.1614 16.1614 16.2443 16.2443 16.2882 16.2882 16.4466 16.4466 16.4823 16.4823 16.5544 16.5544 16.6104 16.6104 16.7012 16.7012 16.8245 16.8245 16.8826 16.8826 17.1346 17.1346 17.2716 17.2716 17.3350 17.3350 17.6155 17.6155 17.6990 17.6990 17.7801 17.7801 17.9870 17.9870 18.6785 18.6785 18.8156 18.8156 18.8792 18.8792 18.9171 18.9171 18.9798 18.9798 19.0528 19.0528 19.1122 19.1122 19.1724 19.1724 19.2621 19.2621 19.3216 19.3216 19.3840 19.3840 19.5050 19.5050 19.5376 19.5376 19.6046 19.6046 19.7441 19.7441 19.8066 19.8067 19.8937 19.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 19414 PWs) bands (ev): -39.9251 -39.9251 -39.9247 -39.9247 -39.7486 -39.7486 -39.7484 -39.7484 -16.5987 -16.5987 -16.5954 -16.5954 -16.4237 -16.4237 -16.4233 -16.4233 -15.9447 -15.9447 -15.9430 -15.9430 -15.9423 -15.9423 -15.9380 -15.9380 -15.7890 -15.7890 -15.7876 -15.7876 -15.7457 -15.7457 -15.7431 -15.7431 8.9721 8.9721 10.5454 10.5454 10.6180 10.6180 10.8638 10.8638 11.3502 11.3502 11.4185 11.4185 11.4833 11.4833 11.5052 11.5052 11.5595 11.5595 11.6272 11.6272 11.6426 11.6426 11.8565 11.8565 12.0043 12.0043 12.1205 12.1205 12.2609 12.2609 12.3182 12.3182 12.4143 12.4143 12.4447 12.4447 12.5276 12.5276 12.5812 12.5812 12.7129 12.7129 12.8261 12.8261 12.8395 12.8395 12.9144 12.9144 12.9312 12.9312 13.1044 13.1044 13.1907 13.1907 13.3924 13.3924 13.4778 13.4778 13.5961 13.5961 13.6806 13.6806 13.7887 13.7887 13.8985 13.8985 14.0608 14.0608 14.2063 14.2063 14.2870 14.2870 14.3305 14.3305 14.5552 14.5552 14.5895 14.5895 14.6424 14.6424 14.6567 14.6567 14.7819 14.7819 14.9219 14.9219 14.9940 14.9940 15.1080 15.1080 15.1934 15.1934 15.2800 15.2800 15.4089 15.4089 15.4544 15.4544 15.5849 15.5849 15.6758 15.6758 15.6977 15.6977 15.8141 15.8141 15.8329 15.8329 15.9175 15.9175 15.9682 15.9682 16.0973 16.0973 16.2445 16.2445 16.3380 16.3380 16.6575 16.6575 16.7644 16.7644 16.9212 16.9212 16.9537 16.9537 17.1143 17.1143 17.2467 17.2467 17.3406 17.3406 17.9022 17.9022 17.9556 17.9556 18.2368 18.2368 18.4915 18.4915 18.6229 18.6229 18.6843 18.6843 18.7442 18.7442 18.8507 18.8507 18.9388 18.9388 18.9797 18.9797 19.0502 19.0502 19.0726 19.0726 19.2297 19.2297 19.2502 19.2502 19.3575 19.3575 19.5601 19.5601 19.5687 19.5687 19.7609 19.7609 19.8010 19.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2040 ( 19409 PWs) bands (ev): -39.9250 -39.9250 -39.9248 -39.9248 -39.7486 -39.7486 -39.7485 -39.7485 -16.5978 -16.5978 -16.5962 -16.5962 -16.4236 -16.4236 -16.4234 -16.4234 -15.9444 -15.9444 -15.9433 -15.9433 -15.9413 -15.9413 -15.9390 -15.9390 -15.7887 -15.7887 -15.7879 -15.7879 -15.7450 -15.7450 -15.7438 -15.7438 9.2045 9.2045 9.8390 9.8390 10.8076 10.8076 10.9802 10.9802 11.4747 11.4747 11.5088 11.5088 11.5502 11.5502 11.5827 11.5827 11.6393 11.6393 11.7197 11.7197 11.7628 11.7628 11.8922 11.8922 11.9315 11.9315 11.9981 11.9981 12.0934 12.0934 12.1412 12.1412 12.1973 12.1973 12.2462 12.2462 12.3641 12.3641 12.4330 12.4330 12.4902 12.4902 12.6090 12.6090 12.9837 12.9837 13.0543 13.0543 13.1933 13.1933 13.2775 13.2775 13.4058 13.4058 13.5410 13.5410 13.6295 13.6295 13.7487 13.7487 13.8210 13.8210 13.9543 13.9543 13.9982 13.9982 14.1024 14.1024 14.1811 14.1811 14.2743 14.2743 14.3720 14.3720 14.4257 14.4257 14.5099 14.5099 14.6429 14.6429 14.7165 14.7165 14.8455 14.8455 14.9610 14.9610 15.0130 15.0130 15.1041 15.1041 15.1338 15.1338 15.2686 15.2686 15.3959 15.3959 15.4412 15.4412 15.5179 15.5179 15.5435 15.5435 15.6898 15.6898 15.7509 15.7509 15.8687 15.8687 15.9963 15.9963 16.0717 16.0717 16.1472 16.1472 16.3191 16.3191 16.4020 16.4020 16.5279 16.5279 16.5808 16.5808 16.7263 16.7263 16.7526 16.7526 16.8143 16.8143 17.0709 17.0709 17.5023 17.5023 17.7394 17.7394 18.0555 18.0555 18.3404 18.3404 18.4364 18.4364 18.6335 18.6335 18.6817 18.6817 18.7572 18.7572 18.8309 18.8309 18.9064 18.9064 18.9634 18.9634 19.0204 19.0204 19.0765 19.0765 19.1623 19.1623 19.2797 19.2797 19.3950 19.3950 19.4937 19.4937 19.7461 19.7461 19.8195 19.8195 19.9647 19.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 19464 PWs) bands (ev): -39.9249 -39.9249 -39.9246 -39.9246 -39.7485 -39.7485 -39.7483 -39.7483 -16.5989 -16.5989 -16.5970 -16.5970 -16.4248 -16.4248 -16.4243 -16.4243 -15.9453 -15.9453 -15.9447 -15.9447 -15.9427 -15.9427 -15.9390 -15.9390 -15.7905 -15.7905 -15.7890 -15.7890 -15.7460 -15.7460 -15.7436 -15.7436 9.7773 9.7773 10.0203 10.0203 10.9087 10.9087 11.1044 11.1044 11.5433 11.5433 11.6181 11.6181 11.7935 11.7935 11.8503 11.8503 11.8848 11.8848 11.9503 11.9503 12.0246 12.0246 12.0446 12.0446 12.0876 12.0876 12.1902 12.1902 12.3433 12.3433 12.4178 12.4178 12.4895 12.4895 12.4915 12.4915 12.6202 12.6202 12.7508 12.7508 12.8485 12.8485 12.8895 12.8895 12.9270 12.9270 12.9628 12.9628 13.0411 13.0411 13.0864 13.0864 13.2923 13.2923 13.3692 13.3692 13.4972 13.4972 13.5052 13.5052 13.6199 13.6199 13.6221 13.6221 13.7549 13.7549 13.8188 13.8188 13.8469 13.8469 14.0058 14.0058 14.0874 14.0874 14.1404 14.1404 14.1712 14.1712 14.4296 14.4296 14.4724 14.4724 14.5271 14.5271 14.6506 14.6506 14.8148 14.8148 14.8744 14.8744 15.0131 15.0131 15.0604 15.0604 15.1796 15.1796 15.2743 15.2743 15.4105 15.4105 15.4408 15.4408 15.5409 15.5409 15.5574 15.5574 15.7522 15.7522 15.8528 15.8528 15.9670 15.9670 16.1376 16.1376 16.2142 16.2142 16.3064 16.3064 16.4593 16.4593 16.6659 16.6659 16.7273 16.7273 16.8094 16.8094 16.8661 16.8661 17.0804 17.0804 17.1059 17.1059 17.8095 17.8095 17.9799 17.9799 18.1888 18.1888 18.2116 18.2116 18.4457 18.4457 18.5548 18.5548 18.6314 18.6314 18.7311 18.7311 18.7742 18.7742 18.8920 18.8920 18.9347 18.9347 19.0043 19.0043 19.1088 19.1088 19.1765 19.1765 19.2260 19.2260 19.5279 19.5279 19.6109 19.6109 19.6906 19.6906 19.8187 19.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0042 0.0042 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2040 ( 19430 PWs) bands (ev): -39.9248 -39.9248 -39.9247 -39.9247 -39.7485 -39.7485 -39.7484 -39.7484 -16.5985 -16.5985 -16.5975 -16.5975 -16.4247 -16.4247 -16.4244 -16.4244 -15.9454 -15.9454 -15.9452 -15.9452 -15.9414 -15.9414 -15.9397 -15.9397 -15.7901 -15.7901 -15.7894 -15.7894 -15.7454 -15.7454 -15.7442 -15.7442 9.9296 9.9296 10.0939 10.0939 10.6171 10.6171 10.7224 10.7224 11.7821 11.7821 11.7952 11.7952 11.8401 11.8401 11.8555 11.8555 11.8820 11.8820 11.9263 11.9263 11.9918 11.9918 12.0111 12.0111 12.1403 12.1403 12.1963 12.1963 12.3665 12.3665 12.4069 12.4069 12.5034 12.5034 12.5555 12.5555 12.6294 12.6294 12.7412 12.7412 12.8174 12.8174 12.9171 12.9171 12.9480 12.9480 13.0037 13.0037 13.0261 13.0261 13.0921 13.0921 13.1928 13.1928 13.3064 13.3064 13.3691 13.3691 13.5289 13.5289 13.5924 13.5924 13.6897 13.6897 13.7833 13.7833 13.9032 13.9032 13.9370 13.9370 13.9782 13.9782 14.1213 14.1213 14.1319 14.1319 14.2182 14.2182 14.3288 14.3288 14.3982 14.3982 14.4725 14.4725 14.6979 14.6979 14.8325 14.8325 15.0323 15.0323 15.1027 15.1027 15.1740 15.1740 15.2327 15.2327 15.2876 15.2876 15.4104 15.4104 15.5058 15.5058 15.5912 15.5912 15.6573 15.6573 15.8024 15.8024 15.9247 15.9247 15.9549 15.9549 16.0370 16.0370 16.1296 16.1296 16.1445 16.1445 16.2966 16.2966 16.4532 16.4532 16.5237 16.5237 16.6085 16.6085 16.8066 16.8066 16.9701 16.9701 17.4966 17.4966 17.8322 17.8322 18.0114 18.0114 18.1382 18.1382 18.1489 18.1489 18.4497 18.4497 18.4859 18.4859 18.5941 18.5941 18.6945 18.6945 18.7406 18.7406 18.7837 18.7837 18.8284 18.8284 18.9361 18.9361 19.0992 19.0992 19.2711 19.2711 19.3767 19.3767 19.4535 19.4535 19.8841 19.8841 20.0177 20.0177 20.1273 20.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.1474 0.1474 0.0730 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 19397 PWs) bands (ev): -39.9251 -39.9251 -39.9247 -39.9247 -39.7487 -39.7487 -39.7485 -39.7485 -16.5984 -16.5984 -16.5947 -16.5947 -16.4232 -16.4232 -16.4228 -16.4228 -15.9441 -15.9441 -15.9429 -15.9429 -15.9413 -15.9413 -15.9377 -15.9377 -15.7883 -15.7883 -15.7869 -15.7869 -15.7455 -15.7455 -15.7429 -15.7429 8.7597 8.7597 10.4884 10.4884 10.5567 10.5567 10.9280 10.9280 11.0921 11.0921 11.2840 11.2840 11.3981 11.3981 11.4137 11.4137 11.4513 11.4513 11.5109 11.5109 11.6114 11.6114 11.7053 11.7053 11.9598 11.9598 11.9891 11.9891 12.1265 12.1265 12.2582 12.2582 12.3882 12.3882 12.4347 12.4347 12.5091 12.5091 12.5884 12.5884 12.6638 12.6638 12.6996 12.6996 12.7643 12.7643 12.9028 12.9028 12.9433 12.9433 13.1128 13.1128 13.2474 13.2474 13.4527 13.4527 13.5237 13.5237 13.6538 13.6538 13.7598 13.7598 13.8100 13.8100 13.8678 13.8678 14.1431 14.1431 14.2399 14.2399 14.3702 14.3702 14.4356 14.4356 14.5326 14.5326 14.6281 14.6281 14.6602 14.6602 14.7978 14.7978 14.9463 14.9463 15.0296 15.0296 15.0981 15.0981 15.1416 15.1416 15.3332 15.3332 15.4158 15.4158 15.4835 15.4835 15.5446 15.5446 15.6406 15.6406 15.7362 15.7362 15.8446 15.8446 15.8942 15.8942 16.0250 16.0250 16.0838 16.0838 16.1365 16.1365 16.1903 16.1903 16.3757 16.3757 16.4920 16.4920 16.6956 16.6956 16.8078 16.8078 16.9512 16.9512 17.2206 17.2206 17.2582 17.2582 17.3530 17.3530 17.4711 17.4711 17.8082 17.8082 17.8340 17.8340 18.1730 18.1730 18.6763 18.6763 18.6915 18.6915 18.7284 18.7284 18.7851 18.7851 18.9381 18.9381 18.9964 18.9964 19.1332 19.1332 19.1457 19.1457 19.1804 19.1804 19.2760 19.2760 19.3291 19.3291 19.4969 19.4969 19.5643 19.5643 19.6225 19.6225 19.7465 19.7465 19.8653 19.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2040 ( 19405 PWs) bands (ev): -39.9250 -39.9250 -39.9248 -39.9248 -39.7486 -39.7486 -39.7485 -39.7485 -16.5975 -16.5975 -16.5956 -16.5956 -16.4231 -16.4231 -16.4229 -16.4229 -15.9437 -15.9437 -15.9423 -15.9423 -15.9413 -15.9413 -15.9388 -15.9388 -15.7879 -15.7879 -15.7872 -15.7872 -15.7448 -15.7448 -15.7435 -15.7435 9.0035 9.0035 9.6736 9.6736 11.0299 11.0299 11.0828 11.0828 11.1338 11.1338 11.2983 11.2983 11.4702 11.4702 11.4799 11.4799 11.5519 11.5519 11.6006 11.6006 11.6993 11.6993 11.7538 11.7538 11.8649 11.8649 11.9471 11.9471 12.0109 12.0109 12.0699 12.0699 12.0932 12.0932 12.1314 12.1314 12.2242 12.2242 12.3429 12.3429 12.3938 12.3938 12.4875 12.4875 13.0334 13.0334 13.0743 13.0743 13.1931 13.1931 13.2894 13.2894 13.4819 13.4819 13.6098 13.6098 13.7570 13.7570 13.8358 13.8358 13.8876 13.8876 14.1176 14.1176 14.1614 14.1614 14.1958 14.1958 14.2743 14.2743 14.3128 14.3128 14.3812 14.3812 14.4825 14.4825 14.5507 14.5507 14.7137 14.7137 14.8124 14.8124 14.9229 14.9229 14.9981 14.9981 15.1034 15.1034 15.1967 15.1967 15.3015 15.3015 15.3611 15.3611 15.3824 15.3824 15.4731 15.4731 15.6065 15.6065 15.6657 15.6657 15.7670 15.7670 15.8452 15.8452 16.0225 16.0225 16.0649 16.0649 16.2135 16.2135 16.3317 16.3317 16.3782 16.3782 16.4741 16.4741 16.5655 16.5655 16.7049 16.7049 16.7808 16.7808 16.8531 16.8531 17.0079 17.0079 17.3356 17.3356 17.4637 17.4637 17.5872 17.5872 17.8662 17.8662 18.4878 18.4878 18.6339 18.6339 18.6817 18.6817 18.7747 18.7747 18.8403 18.8403 18.9274 18.9274 18.9997 18.9997 19.0659 19.0659 19.1380 19.1380 19.1677 19.1677 19.2876 19.2876 19.3272 19.3272 19.4555 19.4555 19.5213 19.5213 19.6142 19.6142 19.7106 19.7106 19.7758 19.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 19418 PWs) bands (ev): -39.9249 -39.9249 -39.9246 -39.9246 -39.7485 -39.7485 -39.7483 -39.7483 -16.5989 -16.5989 -16.5970 -16.5970 -16.4248 -16.4248 -16.4243 -16.4243 -15.9452 -15.9452 -15.9443 -15.9443 -15.9428 -15.9428 -15.9395 -15.9395 -15.7905 -15.7905 -15.7890 -15.7890 -15.7461 -15.7461 -15.7436 -15.7436 9.5734 9.5734 10.4808 10.4808 10.9713 10.9713 11.1423 11.1423 11.3497 11.3497 11.4739 11.4739 11.7245 11.7245 11.8242 11.8242 11.8676 11.8676 11.9211 11.9211 12.0265 12.0265 12.0646 12.0646 12.1188 12.1188 12.2493 12.2493 12.3020 12.3020 12.4777 12.4777 12.5260 12.5260 12.5636 12.5636 12.6456 12.6456 12.6657 12.6657 12.7385 12.7385 12.7999 12.7999 12.8868 12.8868 12.9480 12.9480 13.0492 13.0492 13.0649 13.0649 13.1866 13.1866 13.2944 13.2944 13.3879 13.3879 13.4073 13.4073 13.5510 13.5510 13.5993 13.5993 13.7276 13.7276 13.8515 13.8515 13.9334 13.9334 14.0325 14.0325 14.0656 14.0656 14.1565 14.1565 14.2714 14.2714 14.4449 14.4449 14.5679 14.5679 14.6029 14.6029 14.6843 14.6843 14.7722 14.7722 14.8891 14.8891 15.0556 15.0556 15.1070 15.1070 15.2655 15.2655 15.3320 15.3320 15.4719 15.4719 15.5272 15.5272 15.6667 15.6667 15.7495 15.7495 15.8100 15.8100 15.9603 15.9603 16.0757 16.0757 16.1060 16.1060 16.1672 16.1672 16.2384 16.2384 16.4071 16.4071 16.5562 16.5562 16.7510 16.7510 16.7715 16.7715 16.9442 16.9442 17.0889 17.0889 17.2254 17.2254 17.5392 17.5392 17.7334 17.7334 18.1093 18.1093 18.4060 18.4060 18.5119 18.5119 18.6788 18.6788 18.7061 18.7061 18.8127 18.8127 18.8403 18.8403 18.9237 18.9237 19.0130 19.0130 19.0532 19.0532 19.1318 19.1318 19.2096 19.2096 19.2896 19.2896 19.3777 19.3777 19.4704 19.4704 19.5357 19.5357 19.7286 19.7287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5910 0.5910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2040 ( 19413 PWs) bands (ev): -39.9248 -39.9248 -39.9247 -39.9247 -39.7485 -39.7485 -39.7484 -39.7484 -16.5984 -16.5984 -16.5975 -16.5975 -16.4247 -16.4247 -16.4244 -16.4244 -15.9454 -15.9454 -15.9447 -15.9447 -15.9417 -15.9417 -15.9400 -15.9400 -15.7901 -15.7901 -15.7893 -15.7893 -15.7455 -15.7455 -15.7442 -15.7442 9.7653 9.7653 10.2547 10.2547 10.7688 10.7688 11.0060 11.0060 11.4043 11.4043 11.5043 11.5043 11.8332 11.8332 11.8560 11.8560 11.9399 11.9399 11.9927 11.9927 12.0460 12.0460 12.1314 12.1314 12.1690 12.1690 12.2339 12.2339 12.3111 12.3111 12.3871 12.3871 12.4323 12.4323 12.4971 12.4971 12.5830 12.5830 12.6889 12.6889 12.7279 12.7279 12.8163 12.8163 12.9119 12.9119 12.9404 12.9404 13.0314 13.0314 13.1091 13.1091 13.1658 13.1658 13.3090 13.3090 13.4264 13.4264 13.5639 13.5639 13.6394 13.6394 13.7183 13.7183 13.8116 13.8116 13.9005 13.9005 13.9644 13.9644 13.9970 13.9970 14.0797 14.0797 14.1281 14.1281 14.2283 14.2283 14.3094 14.3094 14.4834 14.4834 14.6334 14.6334 14.7271 14.7271 14.8336 14.8336 14.9443 14.9443 15.0530 15.0530 15.1224 15.1224 15.2704 15.2704 15.3135 15.3135 15.4599 15.4599 15.5248 15.5248 15.6188 15.6188 15.6867 15.6867 15.8171 15.8171 15.9579 15.9579 16.0336 16.0336 16.1032 16.1032 16.1394 16.1394 16.2383 16.2383 16.3153 16.3153 16.4134 16.4134 16.6162 16.6162 16.7160 16.7160 16.8376 16.8376 17.0047 17.0047 17.3937 17.3937 17.5543 17.5543 17.7550 17.7550 18.3165 18.3165 18.3746 18.3746 18.5198 18.5198 18.5809 18.5809 18.6281 18.6281 18.7203 18.7203 18.7973 18.7973 18.8534 18.8534 18.9189 18.9189 18.9584 18.9584 19.1461 19.1461 19.2388 19.2388 19.3257 19.3257 19.3785 19.3785 19.4620 19.4620 19.6771 19.6771 19.8886 19.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 19419 PWs) bands (ev): -39.9247 -39.9247 -39.9247 -39.9247 -39.7485 -39.7485 -39.7483 -39.7483 -16.5985 -16.5985 -16.5984 -16.5984 -16.4253 -16.4253 -16.4248 -16.4248 -15.9453 -15.9453 -15.9450 -15.9450 -15.9420 -15.9420 -15.9414 -15.9414 -15.7912 -15.7912 -15.7896 -15.7896 -15.7463 -15.7463 -15.7439 -15.7439 10.3315 10.3315 10.3440 10.3440 10.8114 10.8114 11.3479 11.3479 11.3687 11.3687 11.3724 11.3724 11.8971 11.8971 11.9525 11.9525 12.1863 12.1863 12.2253 12.2253 12.2276 12.2276 12.2660 12.2660 12.2932 12.2932 12.3478 12.3478 12.4460 12.4460 12.5237 12.5237 12.5830 12.5830 12.5868 12.5868 12.6523 12.6523 12.7180 12.7180 12.8032 12.8032 12.8106 12.8106 12.8782 12.8782 12.8855 12.8855 12.9257 12.9257 12.9653 12.9653 12.9809 12.9809 13.1396 13.1396 13.1949 13.1949 13.2121 13.2121 13.2619 13.2619 13.4585 13.4585 13.6489 13.6489 13.7139 13.7139 13.7901 13.7901 13.9189 13.9189 13.9721 13.9721 14.0428 14.0428 14.2255 14.2255 14.3941 14.3941 14.4080 14.4080 14.4326 14.4326 14.6102 14.6102 14.9545 14.9545 15.0194 15.0194 15.0971 15.0971 15.1410 15.1410 15.3074 15.3074 15.3432 15.3432 15.3826 15.3826 15.4187 15.4187 15.4789 15.4789 15.5241 15.5241 15.7703 15.7703 15.9030 15.9030 16.0015 16.0015 16.0733 16.0733 16.3391 16.3391 16.3922 16.3922 16.4276 16.4276 16.5100 16.5100 16.6609 16.6609 16.8258 16.8258 16.8446 16.8446 16.9116 16.9116 17.1129 17.1129 17.2669 17.2669 17.4879 17.4879 18.0319 18.0319 18.5186 18.5186 18.6029 18.6029 18.6749 18.6749 18.7441 18.7441 18.8122 18.8122 18.8192 18.8192 18.8808 18.8808 19.0264 19.0264 19.0447 19.0447 19.0891 19.0891 19.1136 19.1136 19.1951 19.1951 19.2866 19.2866 19.3175 19.3175 19.3740 19.3740 19.5131 19.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.2040 ( 19413 PWs) bands (ev): -39.9247 -39.9247 -39.9247 -39.9247 -39.7484 -39.7484 -39.7483 -39.7483 -16.5985 -16.5985 -16.5984 -16.5984 -16.4252 -16.4252 -16.4249 -16.4249 -15.9459 -15.9459 -15.9451 -15.9451 -15.9420 -15.9420 -15.9407 -15.9407 -15.7909 -15.7909 -15.7900 -15.7900 -15.7457 -15.7457 -15.7445 -15.7445 10.4138 10.4138 10.4139 10.4139 10.8928 10.8928 11.0867 11.0867 11.1147 11.1147 11.1425 11.1425 12.0782 12.0782 12.1003 12.1003 12.1921 12.1921 12.2092 12.2092 12.2862 12.2862 12.3156 12.3156 12.3488 12.3488 12.4267 12.4267 12.5084 12.5084 12.5588 12.5588 12.5696 12.5696 12.6218 12.6218 12.6391 12.6391 12.6581 12.6581 12.7686 12.7686 12.7768 12.7768 12.7984 12.7984 12.8332 12.8332 12.9719 12.9719 13.0329 13.0329 13.0464 13.0464 13.2032 13.2032 13.3369 13.3369 13.3552 13.3552 13.3978 13.3978 13.4657 13.4657 13.6274 13.6274 13.6334 13.6334 13.8265 13.8265 13.8380 13.8380 13.9275 13.9275 13.9634 13.9634 14.2008 14.2008 14.2658 14.2658 14.4369 14.4369 14.5733 14.5733 14.6582 14.6582 14.8717 14.8717 14.8899 14.8899 14.9155 14.9155 14.9879 14.9879 15.2400 15.2400 15.3644 15.3644 15.4401 15.4401 15.5206 15.5206 15.5550 15.5550 15.6734 15.6734 15.7635 15.7635 15.9188 15.9188 16.0155 16.0155 16.1032 16.1032 16.1309 16.1309 16.1482 16.1482 16.3439 16.3439 16.3702 16.3702 16.6045 16.6045 16.6747 16.6747 16.8959 16.8959 16.9370 16.9370 17.2041 17.2041 17.4885 17.4885 17.5173 17.5173 18.4327 18.4327 18.5179 18.5179 18.5768 18.5768 18.5973 18.5973 18.6543 18.6543 18.6561 18.6561 18.6954 18.6954 18.7329 18.7329 18.8771 18.8771 18.8941 18.8941 19.0676 19.0676 19.0724 19.0724 19.1909 19.1909 19.2671 19.2671 19.4382 19.4382 19.5178 19.5178 19.5446 19.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.1143 ev ! total energy = -1244.57021895 Ry Harris-Foulkes estimate = -1244.57021895 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 62.15424963 Ry hartree contribution = 135.46893281 Ry xc contribution = -342.33222814 Ry ewald contribution = -1099.86082770 Ry smearing contrib. (-TS) = -0.00034556 Ry convergence has been achieved in 17 iterations Writing output data file TiPt3.save init_run : 7.67s CPU 7.88s WALL ( 1 calls) electrons : 496.71s CPU 499.81s WALL ( 1 calls) Called by init_run: wfcinit : 7.26s CPU 7.39s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 442.09s CPU 444.63s WALL ( 17 calls) sum_band : 50.99s CPU 51.47s WALL ( 17 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.18s CPU 0.19s WALL ( 18 calls) newd : 3.24s CPU 3.27s WALL ( 18 calls) mix_rho : 0.18s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.67s WALL ( 490 calls) cegterg : 430.84s CPU 433.26s WALL ( 238 calls) Called by sum_band: sum_band:bec : 3.86s CPU 3.86s WALL ( 238 calls) addusdens : 0.89s CPU 0.91s WALL ( 17 calls) Called by *egterg: h_psi : 248.52s CPU 250.54s WALL ( 1206 calls) s_psi : 26.20s CPU 26.19s WALL ( 1206 calls) g_psi : 0.29s CPU 0.30s WALL ( 954 calls) cdiaghg : 114.72s CPU 115.07s WALL ( 1192 calls) cegterg:over : 18.89s CPU 18.86s WALL ( 954 calls) cegterg:upda : 13.00s CPU 13.02s WALL ( 954 calls) cegterg:last : 5.72s CPU 5.73s WALL ( 252 calls) cdiaghg:chol : 4.80s CPU 4.81s WALL ( 1192 calls) cdiaghg:inve : 4.17s CPU 4.12s WALL ( 1192 calls) cdiaghg:para : 8.42s CPU 8.57s WALL ( 2384 calls) Called by h_psi: h_psi:vloc : 201.84s CPU 203.94s WALL ( 1206 calls) h_psi:vnl : 45.97s CPU 45.96s WALL ( 1206 calls) add_vuspsi : 23.44s CPU 23.42s WALL ( 1206 calls) General routines calbec : 30.74s CPU 30.76s WALL ( 1444 calls) fft : 0.54s CPU 0.57s WALL ( 542 calls) ffts : 0.15s CPU 0.12s WALL ( 140 calls) fftw : 230.71s CPU 233.18s WALL ( 623560 calls) interpolate : 0.30s CPU 0.30s WALL ( 140 calls) Parallel routines fft_scatter : 157.64s CPU 158.50s WALL ( 624242 calls) PWSCF : 8m38.49s CPU 8m46.70s WALL This run was terminated on: 9:30:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=