Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 77 77 21 2709 2709 391 Max 78 78 22 2714 2714 394 Sum 2791 2791 769 97595 97595 14127 bravais-lattice index = 14 lattice parameter (alat) = 11.2647 a.u. unit-cell volume = 1008.4261 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.264657 celldm(2)= 1.000000 celldm(3)= 0.814628 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 0.814628 ) 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 1.227554 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Ti 12.00 47.86700 Ti( 1.00) F 7.00 18.99840 F( 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 0.2455107), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4910214), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2455107), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4910214), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2455107), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4910214), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2455107), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4910214), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2455107), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4910214), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2455107), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4910214), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2455107), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4910214), 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: 97595 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 684, 96) NL pseudopotentials 0.97 Mb ( 342, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2711) G-vector shells 0.01 Mb ( 1281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.01 Mb ( 684, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.54 Mb ( 186, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.88410, renormalised to 80.00000 Starting wfc are 84 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 57.2 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 17.8 secs total energy = -640.63852840 Ry Harris-Foulkes estimate = -641.93816879 Ry estimated scf accuracy < 1.62382960 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 2.7 total cpu time spent up to now is 27.1 secs total energy = -638.45864809 Ry Harris-Foulkes estimate = -642.90201025 Ry estimated scf accuracy < 16.88292344 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.9 total cpu time spent up to now is 37.4 secs total energy = -641.12237975 Ry Harris-Foulkes estimate = -641.73937117 Ry estimated scf accuracy < 11.48671676 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.7 secs total energy = -623.98088125 Ry Harris-Foulkes estimate = -644.53230287 Ry estimated scf accuracy < 16872.71899281 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 55.9 secs total energy = -641.44599859 Ry Harris-Foulkes estimate = -641.53110009 Ry estimated scf accuracy < 1.51877453 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 1.6 total cpu time spent up to now is 62.6 secs total energy = -641.45132943 Ry Harris-Foulkes estimate = -641.46849685 Ry estimated scf accuracy < 0.38383063 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 5.3 total cpu time spent up to now is 71.3 secs total energy = -641.46647501 Ry Harris-Foulkes estimate = -641.46720731 Ry estimated scf accuracy < 0.04704712 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 1.1 total cpu time spent up to now is 77.8 secs total energy = -641.46661375 Ry Harris-Foulkes estimate = -641.46687611 Ry estimated scf accuracy < 0.07061251 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 84.3 secs total energy = -641.46669392 Ry Harris-Foulkes estimate = -641.46668543 Ry estimated scf accuracy < 0.03871081 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 90.8 secs total energy = -641.46666475 Ry Harris-Foulkes estimate = -641.46672858 Ry estimated scf accuracy < 0.04889462 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 97.3 secs total energy = -641.46657831 Ry Harris-Foulkes estimate = -641.46667095 Ry estimated scf accuracy < 0.03977151 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 103.8 secs total energy = -641.46656745 Ry Harris-Foulkes estimate = -641.46658413 Ry estimated scf accuracy < 0.03105241 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 110.2 secs total energy = -641.46608287 Ry Harris-Foulkes estimate = -641.46656833 Ry estimated scf accuracy < 0.02879330 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 1.7 total cpu time spent up to now is 116.9 secs total energy = -641.46628152 Ry Harris-Foulkes estimate = -641.46628612 Ry estimated scf accuracy < 0.00061755 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 1.5 total cpu time spent up to now is 123.6 secs total energy = -641.46628337 Ry Harris-Foulkes estimate = -641.46628562 Ry estimated scf accuracy < 0.00016180 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 130.4 secs total energy = -641.46628377 Ry Harris-Foulkes estimate = -641.46628412 Ry estimated scf accuracy < 0.00003704 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 136.9 secs total energy = -641.46628372 Ry Harris-Foulkes estimate = -641.46628387 Ry estimated scf accuracy < 0.00001044 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 143.3 secs total energy = -641.46628377 Ry Harris-Foulkes estimate = -641.46628378 Ry estimated scf accuracy < 0.00000087 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 150.2 secs total energy = -641.46628377 Ry Harris-Foulkes estimate = -641.46628378 Ry estimated scf accuracy < 0.00000049 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 1.9 total cpu time spent up to now is 157.0 secs total energy = -641.46628378 Ry Harris-Foulkes estimate = -641.46628378 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 163.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12129 PWs) bands (ev): -52.9843 -52.9843 -29.6986 -29.6986 -29.0579 -29.0579 -29.0474 -29.0474 -17.5809 -17.5809 -17.1912 -17.1912 -17.1911 -17.1911 -16.9721 -16.9721 -16.9546 -16.9546 -16.9165 -16.9165 -5.8163 -5.8163 -5.8134 -5.8134 -5.7918 -5.7918 -5.7797 -5.7797 -3.6594 -3.6594 -3.6593 -3.6593 -3.6296 -3.6296 -3.5961 -3.5961 -3.5895 -3.5895 -3.5750 -3.5750 -0.6785 -0.6785 -0.1321 -0.1321 -0.1265 -0.1265 0.0181 0.0181 0.2437 0.2437 0.2748 0.2748 0.5399 0.5399 0.9242 0.9242 0.9354 0.9354 1.4606 1.4606 1.4738 1.4738 1.7000 1.7000 1.7467 1.7467 1.9210 1.9210 1.9621 1.9621 2.0548 2.0548 2.2725 2.2725 2.3037 2.3037 2.3197 2.3197 2.8468 2.8468 7.1456 7.1456 7.1751 7.1751 7.1840 7.1840 8.9972 8.9972 9.5914 9.5914 9.9518 9.9518 10.5719 10.5719 10.7823 10.7823 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 0.0000 0.0000 0.0000 0.0000 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 0.2455 ( 12182 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0578 -29.0578 -29.0477 -29.0477 -17.5538 -17.5538 -17.2054 -17.2054 -17.2054 -17.2054 -16.9625 -16.9625 -16.9401 -16.9401 -16.9397 -16.9397 -5.8114 -5.8114 -5.8101 -5.8101 -5.7909 -5.7909 -5.7825 -5.7825 -3.6538 -3.6538 -3.6509 -3.6509 -3.6310 -3.6310 -3.5995 -3.5995 -3.5816 -3.5816 -3.5748 -3.5748 -0.5786 -0.5786 -0.0721 -0.0721 -0.0676 -0.0676 0.0679 0.0679 0.1038 0.1038 0.1309 0.1309 0.5622 0.5622 0.8095 0.8095 0.8258 0.8258 1.1234 1.1234 1.6212 1.6212 1.6383 1.6383 1.7340 1.7340 1.9467 1.9467 1.9750 1.9750 2.2718 2.2718 2.3234 2.3234 2.3407 2.3407 2.5728 2.5728 2.7929 2.7929 7.1789 7.1789 7.1829 7.1829 7.1833 7.1833 9.0756 9.0756 9.6454 9.6454 9.8035 9.8035 10.3182 10.3182 10.8053 10.8053 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 0.0000 0.0000 0.0000 0.0000 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 0.4910 ( 12140 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0576 -29.0576 -29.0481 -29.0481 -17.5036 -17.5036 -17.2256 -17.2256 -17.2255 -17.2255 -17.0001 -17.0001 -16.9333 -16.9333 -16.9196 -16.9196 -5.8064 -5.8064 -5.7981 -5.7981 -5.7912 -5.7912 -5.7887 -5.7887 -3.6449 -3.6449 -3.6326 -3.6326 -3.6313 -3.6313 -3.6111 -3.6111 -3.5822 -3.5822 -3.5617 -3.5617 -0.2876 -0.2876 -0.0703 -0.0703 -0.0533 -0.0533 0.0832 0.0832 0.0845 0.0845 0.2212 0.2212 0.2814 0.2814 0.5485 0.5485 0.5815 0.5815 0.7040 0.7040 1.7955 1.7955 1.8706 1.8706 1.9002 1.9002 2.0030 2.0030 2.0079 2.0079 2.2033 2.2033 2.3357 2.3357 2.3546 2.3546 2.6481 2.6481 3.0206 3.0206 7.1781 7.1781 7.1860 7.1860 7.2408 7.2408 9.2405 9.2405 9.5442 9.5442 9.7314 9.7314 9.8485 9.8485 10.7453 10.7453 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 0.0000 0.0000 0.0000 0.0000 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 ( 12182 PWs) bands (ev): -52.9843 -52.9843 -29.6986 -29.6986 -29.0579 -29.0579 -29.0474 -29.0474 -17.5655 -17.5655 -17.2045 -17.2045 -17.1900 -17.1900 -16.9833 -16.9833 -16.9603 -16.9603 -16.9024 -16.9024 -5.8177 -5.8177 -5.8152 -5.8152 -5.7937 -5.7937 -5.7858 -5.7858 -3.6680 -3.6680 -3.6587 -3.6587 -3.6302 -3.6302 -3.6115 -3.6115 -3.5911 -3.5911 -3.5844 -3.5844 -0.5773 -0.5773 -0.3262 -0.3262 -0.0583 -0.0583 0.0619 0.0619 0.1788 0.1788 0.2896 0.2896 0.7936 0.7936 0.8818 0.8818 0.9675 0.9675 1.0263 1.0263 1.4671 1.4671 1.6323 1.6323 1.6451 1.6451 1.9175 1.9175 2.0865 2.0865 2.2176 2.2176 2.2619 2.2619 2.3174 2.3174 2.5407 2.5407 2.9875 2.9875 7.1764 7.1764 7.2010 7.2010 7.2229 7.2229 8.9217 8.9217 9.4993 9.4993 9.8748 9.8748 10.0534 10.0534 10.7649 10.7650 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 0.0000 0.0000 0.0000 0.0000 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 0.2455 ( 12174 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0578 -29.0578 -29.0477 -29.0477 -17.5390 -17.5390 -17.2197 -17.2197 -17.2040 -17.2040 -16.9691 -16.9691 -16.9463 -16.9463 -16.9281 -16.9281 -5.8177 -5.8177 -5.8084 -5.8084 -5.7946 -5.7946 -5.7848 -5.7848 -3.6668 -3.6668 -3.6514 -3.6514 -3.6294 -3.6294 -3.6106 -3.6106 -3.5880 -3.5880 -3.5789 -3.5789 -0.5465 -0.5465 -0.3136 -0.3136 0.0144 0.0144 0.0811 0.0811 0.1050 0.1050 0.1456 0.1456 0.7296 0.7296 0.7794 0.7794 0.8680 0.8680 1.1165 1.1165 1.6343 1.6343 1.6717 1.6717 1.6813 1.6813 1.8243 1.8243 1.9411 1.9411 2.2341 2.2341 2.2649 2.2649 2.3445 2.3445 2.8262 2.8262 2.9721 2.9721 7.1890 7.1890 7.1982 7.1982 7.2357 7.2357 8.7638 8.7638 9.5744 9.5744 9.7772 9.7772 10.1019 10.1019 10.5997 10.5997 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 0.0000 0.0000 0.0000 0.0000 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 0.4910 ( 12178 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0577 -29.0577 -29.0481 -29.0481 -17.4900 -17.4900 -17.2402 -17.2402 -17.2245 -17.2245 -16.9851 -16.9851 -16.9426 -16.9426 -16.9242 -16.9242 -5.8143 -5.8143 -5.8018 -5.8018 -5.7925 -5.7925 -5.7855 -5.7855 -3.6627 -3.6627 -3.6403 -3.6403 -3.6274 -3.6274 -3.6083 -3.6083 -3.5859 -3.5859 -3.5695 -3.5695 -0.5485 -0.5485 -0.2162 -0.2162 -0.0931 -0.0931 0.0480 0.0480 0.1634 0.1634 0.2474 0.2474 0.5568 0.5568 0.6499 0.6499 0.7205 0.7205 0.8691 0.8691 1.7121 1.7121 1.7329 1.7329 1.8973 1.8973 1.9374 1.9374 1.9887 1.9887 2.1732 2.1732 2.2903 2.2903 2.3523 2.3523 2.9602 2.9602 3.0272 3.0272 7.1928 7.1928 7.2076 7.2076 7.2591 7.2591 8.6909 8.6909 9.4437 9.4437 9.6737 9.6737 9.9371 9.9371 10.6602 10.6602 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 0.0000 0.0000 0.0000 0.0000 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 ( 12174 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0580 -29.0580 -29.0474 -29.0474 -17.5387 -17.5387 -17.2230 -17.2230 -17.1881 -17.1881 -17.0105 -17.0105 -16.9636 -16.9636 -16.8811 -16.8811 -5.8208 -5.8208 -5.8162 -5.8162 -5.8022 -5.8022 -5.7913 -5.7913 -3.6789 -3.6789 -3.6668 -3.6668 -3.6328 -3.6328 -3.6223 -3.6223 -3.6060 -3.6060 -3.5932 -3.5932 -0.6174 -0.6174 -0.1810 -0.1810 0.0172 0.0172 0.0510 0.0510 0.1358 0.1358 0.4296 0.4296 0.5028 0.5028 0.7856 0.7856 1.0190 1.0190 1.1017 1.1017 1.3034 1.3034 1.5637 1.5637 1.6418 1.6418 1.9191 1.9191 2.1016 2.1016 2.1634 2.1634 2.1727 2.1727 2.3368 2.3368 2.9616 2.9616 3.3482 3.3482 7.2118 7.2118 7.2405 7.2405 7.3009 7.3009 8.8534 8.8534 9.1412 9.1412 9.6367 9.6368 9.8002 9.8002 10.5778 10.5778 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 0.0000 0.0000 0.0000 0.0000 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 0.2455 ( 12180 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0579 -29.0579 -29.0477 -29.0477 -17.5133 -17.5133 -17.2387 -17.2387 -17.2025 -17.2025 -16.9940 -16.9940 -16.9493 -16.9493 -16.9072 -16.9072 -5.8217 -5.8217 -5.8131 -5.8131 -5.8004 -5.8004 -5.7875 -5.7875 -3.6795 -3.6795 -3.6624 -3.6624 -3.6245 -3.6245 -3.6218 -3.6218 -3.6044 -3.6044 -3.5859 -3.5859 -0.5546 -0.5546 -0.5254 -0.5254 0.0023 0.0023 0.1032 0.1032 0.2959 0.2959 0.3210 0.3210 0.5859 0.5859 0.7787 0.7787 0.9537 0.9537 1.1384 1.1384 1.4352 1.4352 1.6567 1.6567 1.7374 1.7374 1.8685 1.8685 1.9432 1.9432 2.1403 2.1403 2.1828 2.1828 2.3546 2.3546 3.0723 3.0723 3.3082 3.3082 7.2257 7.2257 7.2564 7.2564 7.2814 7.2814 8.5225 8.5225 9.1942 9.1942 9.6633 9.6633 9.8790 9.8790 10.3928 10.3928 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 0.0000 0.0000 0.0000 0.0000 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 0.4910 ( 12204 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0577 -29.0577 -29.0481 -29.0481 -17.4668 -17.4668 -17.2593 -17.2593 -17.2233 -17.2233 -16.9791 -16.9791 -16.9508 -16.9508 -16.9258 -16.9258 -5.8206 -5.8206 -5.8131 -5.8131 -5.7921 -5.7921 -5.7843 -5.7843 -3.6772 -3.6772 -3.6591 -3.6591 -3.6192 -3.6192 -3.6112 -3.6112 -3.5926 -3.5926 -3.5837 -3.5837 -0.8256 -0.8256 -0.3331 -0.3331 -0.1211 -0.1211 0.0578 0.0578 0.2210 0.2210 0.3104 0.3104 0.6562 0.6562 0.7891 0.7891 1.0047 1.0047 1.2334 1.2334 1.4652 1.4652 1.5704 1.5704 1.9085 1.9085 1.9262 1.9262 2.0052 2.0052 2.0871 2.0871 2.2113 2.2113 2.3463 2.3463 2.9859 2.9859 3.3591 3.3591 7.2294 7.2294 7.2380 7.2380 7.2991 7.2991 8.2950 8.2950 8.9911 8.9911 9.4411 9.4411 10.0799 10.0799 10.6012 10.6012 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 0.0000 0.0000 0.0000 0.0000 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 ( 12200 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0579 -29.0579 -29.0474 -29.0474 -17.5440 -17.5440 -17.2164 -17.2164 -17.1934 -17.1934 -16.9982 -16.9982 -16.9679 -16.9679 -16.8853 -16.8853 -5.8216 -5.8216 -5.8146 -5.8146 -5.8002 -5.8002 -5.7906 -5.7906 -3.6760 -3.6760 -3.6638 -3.6638 -3.6343 -3.6343 -3.6247 -3.6247 -3.6028 -3.6028 -3.5875 -3.5875 -0.4885 -0.4885 -0.4331 -0.4331 0.0255 0.0255 0.0976 0.0976 0.1185 0.1185 0.4025 0.4025 0.6637 0.6637 0.8638 0.8638 0.9599 0.9599 1.0491 1.0491 1.4163 1.4163 1.5387 1.5387 1.6059 1.6059 1.8027 1.8027 2.1131 2.1131 2.1734 2.1734 2.2562 2.2562 2.2833 2.2833 3.0575 3.0575 3.1615 3.1615 7.2062 7.2062 7.2441 7.2441 7.2746 7.2746 8.7848 8.7848 9.2685 9.2685 9.7482 9.7482 9.7990 9.7990 10.6833 10.6833 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 0.0000 0.0000 0.0000 0.0000 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 0.2455 ( 12203 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0579 -29.0579 -29.0477 -29.0477 -17.5184 -17.5184 -17.2313 -17.2313 -17.2080 -17.2080 -16.9828 -16.9828 -16.9536 -16.9536 -16.9112 -16.9112 -5.8210 -5.8210 -5.8113 -5.8113 -5.8003 -5.8003 -5.7868 -5.7868 -3.6739 -3.6739 -3.6592 -3.6592 -3.6320 -3.6320 -3.6229 -3.6229 -3.5966 -3.5966 -3.5833 -3.5833 -0.5514 -0.5514 -0.4694 -0.4694 -0.0077 -0.0077 0.0364 0.0364 0.1314 0.1314 0.3849 0.3849 0.6647 0.6647 0.8799 0.8799 0.9982 0.9982 1.0561 1.0561 1.5516 1.5516 1.5840 1.5840 1.6910 1.6910 1.8517 1.8517 1.9038 1.9038 2.1491 2.1491 2.2571 2.2571 2.3189 2.3189 3.0961 3.0961 3.1795 3.1795 7.2151 7.2151 7.2431 7.2431 7.2792 7.2792 8.6539 8.6539 9.2174 9.2174 9.6356 9.6356 9.8986 9.8986 10.4567 10.4567 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 0.0000 0.0000 0.0000 0.0000 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 0.4910 ( 12187 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0577 -29.0577 -29.0481 -29.0481 -17.4713 -17.4713 -17.2522 -17.2522 -17.2285 -17.2285 -16.9720 -16.9720 -16.9527 -16.9527 -16.9288 -16.9288 -5.8198 -5.8198 -5.8093 -5.8093 -5.7946 -5.7946 -5.7833 -5.7833 -3.6733 -3.6733 -3.6518 -3.6518 -3.6243 -3.6243 -3.6160 -3.6160 -3.5904 -3.5904 -3.5778 -3.5778 -0.7484 -0.7484 -0.4352 -0.4352 -0.0432 -0.0432 0.1009 0.1009 0.1297 0.1297 0.4127 0.4127 0.6119 0.6119 0.6761 0.6761 0.9785 0.9785 1.2098 1.2098 1.4838 1.4838 1.7142 1.7142 1.8055 1.8055 1.9276 1.9276 1.9830 1.9830 2.1035 2.1035 2.2601 2.2601 2.3263 2.3263 3.0428 3.0428 3.2301 3.2301 7.2203 7.2203 7.2449 7.2449 7.2855 7.2855 8.4736 8.4736 8.9408 8.9408 9.5902 9.5902 9.9623 9.9623 10.5162 10.5162 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 0.0000 0.0000 0.0000 0.0000 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 ( 12174 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0580 -29.0580 -29.0474 -29.0474 -17.5298 -17.5298 -17.2206 -17.2206 -17.1995 -17.1995 -17.0053 -17.0053 -16.9740 -16.9740 -16.8756 -16.8756 -5.8242 -5.8242 -5.8134 -5.8134 -5.8057 -5.8057 -5.7928 -5.7928 -3.6809 -3.6809 -3.6655 -3.6655 -3.6500 -3.6500 -3.6259 -3.6259 -3.6017 -3.6017 -3.5926 -3.5926 -0.5651 -0.5651 -0.3161 -0.3161 0.0463 0.0463 0.0730 0.0730 0.1165 0.1165 0.3980 0.3980 0.6862 0.6862 0.8650 0.8650 0.9716 0.9716 1.1622 1.1622 1.2107 1.2107 1.5190 1.5190 1.5843 1.5843 1.7466 1.7466 2.1458 2.1458 2.1685 2.1685 2.1842 2.1842 2.2861 2.2861 3.2169 3.2169 3.4124 3.4124 7.2128 7.2128 7.2702 7.2702 7.3125 7.3125 8.5483 8.5483 9.2582 9.2582 9.6491 9.6491 9.7637 9.7637 10.5876 10.5876 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 0.0000 0.0000 0.0000 0.0000 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 0.2455 ( 12177 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0579 -29.0579 -29.0477 -29.0477 -17.5048 -17.5048 -17.2355 -17.2355 -17.2141 -17.2141 -16.9896 -16.9896 -16.9589 -16.9589 -16.9019 -16.9019 -5.8221 -5.8221 -5.8149 -5.8149 -5.8027 -5.8027 -5.7882 -5.7882 -3.6765 -3.6765 -3.6632 -3.6632 -3.6457 -3.6457 -3.6202 -3.6202 -3.6031 -3.6031 -3.5855 -3.5855 -0.5726 -0.5726 -0.5465 -0.5465 -0.0228 -0.0228 0.0884 0.0884 0.1321 0.1321 0.4680 0.4680 0.7221 0.7221 0.9157 0.9157 0.9645 0.9645 1.1671 1.1671 1.3627 1.3627 1.5701 1.5701 1.6831 1.6831 1.8075 1.8075 1.9565 1.9565 2.1260 2.1260 2.2152 2.2152 2.3101 2.3101 3.2409 3.2409 3.3318 3.3318 7.2472 7.2472 7.2666 7.2666 7.3010 7.3010 8.6353 8.6353 8.9599 8.9599 9.5004 9.5004 9.8614 9.8614 10.3121 10.3121 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 0.0000 0.0000 0.0000 0.0000 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 0.4910 ( 12206 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0577 -29.0577 -29.0481 -29.0481 -17.4589 -17.4589 -17.2562 -17.2562 -17.2346 -17.2346 -16.9723 -16.9723 -16.9482 -16.9482 -16.9346 -16.9346 -5.8210 -5.8210 -5.8155 -5.8155 -5.7960 -5.7960 -5.7823 -5.7823 -3.6756 -3.6756 -3.6603 -3.6603 -3.6310 -3.6310 -3.6106 -3.6106 -3.6017 -3.6017 -3.5785 -3.5785 -0.8184 -0.8184 -0.5730 -0.5730 -0.0621 -0.0621 0.0952 0.0952 0.2150 0.2150 0.4681 0.4681 0.7134 0.7134 0.7422 0.7422 1.0561 1.0561 1.3645 1.3645 1.4727 1.4727 1.5694 1.5694 1.7715 1.7715 1.9304 1.9304 1.9902 1.9902 2.0532 2.0532 2.2359 2.2359 2.3102 2.3102 3.0839 3.0839 3.3338 3.3338 7.2500 7.2500 7.2659 7.2659 7.3101 7.3101 8.4060 8.4060 8.6574 8.6574 9.4431 9.4431 10.0671 10.0671 10.4122 10.4122 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2455 ( 12174 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0578 -29.0578 -29.0477 -29.0477 -17.5391 -17.5391 -17.2185 -17.2185 -17.2048 -17.2048 -16.9704 -16.9704 -16.9461 -16.9461 -16.9273 -16.9273 -5.8163 -5.8163 -5.8099 -5.8099 -5.7941 -5.7941 -5.7851 -5.7851 -3.6633 -3.6633 -3.6530 -3.6530 -3.6336 -3.6336 -3.6064 -3.6064 -3.5885 -3.5885 -3.5801 -3.5801 -0.5579 -0.5579 -0.2820 -0.2820 -0.0543 -0.0543 0.0175 0.0175 0.1746 0.1746 0.2068 0.2068 0.6432 0.6432 0.8397 0.8397 0.8794 0.8794 1.1301 1.1301 1.5738 1.5738 1.6865 1.6865 1.7093 1.7093 1.8370 1.8370 1.9454 1.9454 2.2271 2.2271 2.2871 2.2871 2.3333 2.3333 2.8234 2.8234 2.9454 2.9454 7.1742 7.1742 7.2105 7.2105 7.2388 7.2388 8.9046 8.9046 9.4281 9.4281 9.8292 9.8292 10.0355 10.0355 10.6842 10.6842 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4910 ( 12178 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0577 -29.0577 -29.0481 -29.0481 -17.4901 -17.4901 -17.2395 -17.2395 -17.2249 -17.2249 -16.9857 -16.9857 -16.9426 -16.9426 -16.9239 -16.9239 -5.8138 -5.8138 -5.8019 -5.8019 -5.7924 -5.7924 -5.7860 -5.7860 -3.6611 -3.6611 -3.6402 -3.6402 -3.6277 -3.6277 -3.6082 -3.6082 -3.5873 -3.5873 -3.5697 -3.5697 -0.5829 -0.5829 -0.1060 -0.1060 -0.0839 -0.0839 -0.0077 -0.0077 0.1623 0.1623 0.2183 0.2183 0.4847 0.4847 0.6596 0.6596 0.7750 0.7750 0.8799 0.8799 1.7227 1.7227 1.7517 1.7517 1.8795 1.8795 1.9270 1.9270 2.0033 2.0033 2.1702 2.1702 2.3092 2.3092 2.3382 2.3382 2.9221 2.9221 3.0371 3.0371 7.1864 7.1864 7.2177 7.2177 7.2585 7.2585 8.8758 8.8758 9.3140 9.3140 9.5646 9.5646 9.9295 9.9295 10.6836 10.6836 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 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 k = 0.0000 0.4619-0.2455 ( 12180 PWs) bands (ev): -52.9843 -52.9843 -29.6987 -29.6987 -29.0579 -29.0579 -29.0477 -29.0477 -17.5136 -17.5136 -17.2375 -17.2375 -17.2030 -17.2030 -16.9954 -16.9954 -16.9489 -16.9489 -16.9068 -16.9068 -5.8197 -5.8197 -5.8149 -5.8149 -5.8005 -5.8005 -5.7876 -5.7876 -3.6763 -3.6763 -3.6615 -3.6615 -3.6344 -3.6344 -3.6180 -3.6180 -3.5984 -3.5984 -3.5895 -3.5895 -0.5868 -0.5868 -0.4922 -0.4922 -0.0263 -0.0263 0.0790 0.0790 0.3458 0.3458 0.3600 0.3600 0.4946 0.4946 0.8786 0.8786 0.9590 0.9590 1.1172 1.1172 1.3994 1.3994 1.6458 1.6458 1.7426 1.7426 1.8905 1.8905 1.9473 1.9473 2.1302 2.1302 2.2039 2.2039 2.3496 2.3496 3.1128 3.1128 3.2313 3.2313 7.2249 7.2249 7.2425 7.2425 7.2955 7.2955 8.7551 8.7551 9.0892 9.0892 9.5496 9.5496 9.8459 9.8459 10.3651 10.3651 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4910 ( 12204 PWs) bands (ev): -52.9843 -52.9843 -29.6988 -29.6988 -29.0577 -29.0577 -29.0481 -29.0481 -17.4670 -17.4670 -17.2586 -17.2586 -17.2235 -17.2235 -16.9806 -16.9806 -16.9500 -16.9500 -16.9255 -16.9255 -5.8196 -5.8196 -5.8136 -5.8136 -5.7921 -5.7921 -5.7847 -5.7847 -3.6747 -3.6747 -3.6590 -3.6590 -3.6209 -3.6209 -3.6101 -3.6101 -3.5928 -3.5928 -3.5854 -3.5854 -0.8437 -0.8437 -0.2904 -0.2904 -0.1206 -0.1206 0.0595 0.0595 0.1728 0.1728 0.3192 0.3192 0.6678 0.6678 0.7926 0.7926 0.9480 0.9480 1.3051 1.3051 1.4721 1.4721 1.5645 1.5645 1.9014 1.9014 1.9306 1.9306 2.0159 2.0159 2.0791 2.0791 2.2289 2.2289 2.3383 2.3383 2.9642 2.9642 3.3365 3.3365 7.2298 7.2298 7.2515 7.2515 7.2911 7.2911 8.5196 8.5196 8.8393 8.8393 9.3779 9.3779 10.0194 10.0194 10.5297 10.5297 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 0.0000 0.0000 0.0000 0.0000 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 6.8423 ev ! total energy = -641.46628378 Ry Harris-Foulkes estimate = -641.46628378 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -283.76939726 Ry hartree contribution = 188.79463408 Ry xc contribution = -136.01703044 Ry ewald contribution = -410.47449016 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file TiTl2F6.save init_run : 2.61s CPU 2.72s WALL ( 1 calls) electrons : 157.93s CPU 159.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.30s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 132.40s CPU 133.82s WALL ( 21 calls) sum_band : 23.91s CPU 24.09s WALL ( 21 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.12s CPU 0.13s WALL ( 22 calls) newd : 1.39s CPU 1.41s WALL ( 22 calls) mix_rho : 0.13s CPU 0.14s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.55s WALL ( 817 calls) cegterg : 126.46s CPU 127.39s WALL ( 399 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.27s WALL ( 399 calls) addusdens : 0.92s CPU 0.93s WALL ( 21 calls) Called by *egterg: h_psi : 90.75s CPU 91.50s WALL ( 1284 calls) s_psi : 4.27s CPU 4.24s WALL ( 1284 calls) g_psi : 0.24s CPU 0.21s WALL ( 866 calls) cdiaghg : 15.48s CPU 15.68s WALL ( 1265 calls) cegterg:over : 5.26s CPU 5.36s WALL ( 866 calls) cegterg:upda : 4.28s CPU 4.28s WALL ( 866 calls) cegterg:last : 2.05s CPU 2.03s WALL ( 399 calls) cdiaghg:chol : 0.94s CPU 0.94s WALL ( 1265 calls) cdiaghg:inve : 0.71s CPU 0.69s WALL ( 1265 calls) cdiaghg:para : 1.06s CPU 1.15s WALL ( 2530 calls) Called by h_psi: h_psi:vloc : 80.44s CPU 81.14s WALL ( 1284 calls) h_psi:vnl : 9.93s CPU 9.96s WALL ( 1284 calls) add_vuspsi : 5.10s CPU 4.93s WALL ( 1284 calls) General routines calbec : 6.92s CPU 7.15s WALL ( 1683 calls) fft : 0.18s CPU 0.16s WALL ( 414 calls) fftw : 92.51s CPU 93.40s WALL ( 427448 calls) Parallel routines fft_scatter : 27.04s CPU 27.22s WALL ( 427862 calls) PWSCF : 2m45.02s CPU 2m48.78s WALL This run was terminated on: 18: 6:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=