Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:22 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 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 56 56 16 2512 2512 374 Max 57 57 17 2519 2519 378 Sum 2039 2039 579 90553 90553 13541 bravais-lattice index = 14 lattice parameter (alat) = 6.9334 a.u. unit-cell volume = 936.4094 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 6.933405 celldm(2)= 1.662578 celldm(3)= 1.689834 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.662578 0.000000 ) a(3) = ( 0.000000 0.000000 1.689834 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601475 -0.000000 ) b(3) = ( 0.000000 0.000000 0.591774 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 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 ) ( 0 -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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1479435), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2958871), wk = 0.0089286 k( 4) = ( 0.0000000 0.1503689 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1503689 0.1479435), wk = 0.0178571 k( 6) = ( 0.0000000 0.1503689 -0.2958871), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3007377 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3007377 0.1479435), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3007377 -0.2958871), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1479435), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2958871), wk = 0.0178571 k( 13) = ( 0.1428571 0.1503689 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1503689 0.1479435), wk = 0.0357143 k( 15) = ( 0.1428571 0.1503689 -0.2958871), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3007377 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3007377 0.1479435), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3007377 -0.2958871), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1479435), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2958871), wk = 0.0178571 k( 22) = ( 0.2857143 0.1503689 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1503689 0.1479435), wk = 0.0357143 k( 24) = ( 0.2857143 0.1503689 -0.2958871), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3007377 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3007377 0.1479435), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3007377 -0.2958871), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1479435), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2958871), wk = 0.0178571 k( 31) = ( 0.4285714 0.1503689 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1503689 0.1479435), wk = 0.0357143 k( 33) = ( 0.4285714 0.1503689 -0.2958871), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3007377 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3007377 0.1479435), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3007377 -0.2958871), wk = 0.0178571 k( 37) = ( 0.0000000 0.1503689 -0.1479435), wk = 0.0178571 k( 38) = ( -0.1428571 0.1503689 -0.1479435), wk = 0.0357143 k( 39) = ( -0.2857143 0.1503689 -0.1479435), wk = 0.0357143 k( 40) = ( -0.4285714 0.1503689 -0.1479435), wk = 0.0357143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0357143 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0357143 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0357143 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 k( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0178571 k( 38) = ( -0.1428571 0.2500000 -0.2500000), wk = 0.0357143 k( 39) = ( -0.2857143 0.2500000 -0.2500000), wk = 0.0357143 k( 40) = ( -0.4285714 0.2500000 -0.2500000), wk = 0.0357143 Dense grid: 90553 G-vectors FFT dimensions: ( 40, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 652, 48) NL pseudopotentials 0.53 Mb ( 326, 106) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2514) G-vector shells 0.01 Mb ( 1285) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 652, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 106, 2, 48) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 39.88560, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 12.4 secs total energy = -208.55698691 Ry Harris-Foulkes estimate = -208.98369229 Ry estimated scf accuracy < 0.55826838 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 6.3 total cpu time spent up to now is 23.1 secs total energy = -206.98773734 Ry Harris-Foulkes estimate = -211.11428570 Ry estimated scf accuracy < 29.20402746 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 5.5 total cpu time spent up to now is 31.6 secs total energy = -208.93524248 Ry Harris-Foulkes estimate = -208.97224612 Ry estimated scf accuracy < 0.17045691 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 3.5 total cpu time spent up to now is 37.7 secs total energy = -208.94584502 Ry Harris-Foulkes estimate = -208.95282468 Ry estimated scf accuracy < 0.04262978 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.1 total cpu time spent up to now is 42.9 secs total energy = -208.94631912 Ry Harris-Foulkes estimate = -208.94899822 Ry estimated scf accuracy < 0.01888356 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 4.1 total cpu time spent up to now is 48.8 secs total energy = -208.94770621 Ry Harris-Foulkes estimate = -208.94819242 Ry estimated scf accuracy < 0.00259776 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 6.0 total cpu time spent up to now is 56.2 secs total energy = -208.94814569 Ry Harris-Foulkes estimate = -208.94816598 Ry estimated scf accuracy < 0.00006011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 5.2 total cpu time spent up to now is 64.2 secs total energy = -208.94817884 Ry Harris-Foulkes estimate = -208.94818491 Ry estimated scf accuracy < 0.00003954 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 1.3 total cpu time spent up to now is 68.8 secs total energy = -208.94817993 Ry Harris-Foulkes estimate = -208.94818167 Ry estimated scf accuracy < 0.00000809 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.6 total cpu time spent up to now is 75.0 secs total energy = -208.94818103 Ry Harris-Foulkes estimate = -208.94818110 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 4.7 total cpu time spent up to now is 83.3 secs total energy = -208.94818116 Ry Harris-Foulkes estimate = -208.94818116 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-11, avg # of iterations = 2.1 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11343 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8172 -26.8172 -26.7941 -26.7941 -6.8049 -6.8049 -5.4236 -5.4236 -5.4053 -5.4053 -5.2833 -5.2833 1.7359 1.7359 1.9299 1.9299 3.5059 3.5059 4.0355 4.0355 4.1610 4.1610 4.4672 4.4672 4.5136 4.5136 4.5464 4.5464 5.4608 5.4608 6.8397 6.8397 7.1233 7.1233 7.3011 7.3011 7.4492 7.4492 7.5104 7.5104 7.6329 7.6329 8.0352 8.0352 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 0.0191 0.0191 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 0.1479 ( 11293 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.6420 -6.6420 -5.6787 -5.6787 -5.4039 -5.4039 -5.2754 -5.2754 2.0012 2.0012 2.4323 2.4323 3.3871 3.3871 3.6243 3.6243 4.0894 4.0894 4.2286 4.2286 4.5937 4.5937 5.1890 5.1890 5.5103 5.5103 5.8936 5.8936 6.4484 6.4484 7.0435 7.0435 7.1882 7.1882 7.8949 7.8949 8.0470 8.0470 8.1275 8.1275 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 0.8732 0.8732 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2959 ( 11298 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.2634 -6.2634 -6.1387 -6.1387 -5.4061 -5.4061 -5.2698 -5.2698 2.5279 2.5279 2.7553 2.7553 3.2779 3.2779 3.7728 3.7728 4.0459 4.0459 4.1923 4.1923 4.2688 4.2688 4.6923 4.6923 5.6365 5.6365 5.8379 5.8379 6.2480 6.2480 6.3882 6.3882 7.2645 7.2645 7.7881 7.7881 8.1975 8.1975 8.2587 8.2587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1504-0.0000 ( 11321 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8172 -26.8172 -26.7941 -26.7941 -6.6838 -6.6838 -5.6193 -5.6193 -5.4786 -5.4786 -5.1997 -5.1997 1.8386 1.8386 2.2951 2.2951 3.0773 3.0773 4.0538 4.0538 4.1422 4.1422 4.4359 4.4359 4.5241 4.5241 5.1802 5.1802 5.6561 5.6561 5.8309 5.8309 7.0147 7.0147 7.0699 7.0699 7.3485 7.3485 7.5022 7.5022 7.6687 7.6687 8.3414 8.3414 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 0.9828 0.9828 0.4967 0.4967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1504 0.1479 ( 11297 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.5251 -6.5251 -5.5936 -5.5936 -5.5369 -5.5369 -5.4183 -5.4183 2.3598 2.3598 2.4813 2.4813 3.1464 3.1464 4.0071 4.0071 4.1865 4.1865 4.3232 4.3232 4.5654 4.5654 4.8528 4.8528 5.5394 5.5394 5.7060 5.7060 6.2291 6.2291 6.5158 6.5158 7.1948 7.1948 7.9114 7.9114 8.0807 8.0807 8.4352 8.4352 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1504-0.2959 ( 11296 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.1640 -6.1640 -6.0445 -6.0445 -5.5228 -5.5228 -5.4063 -5.4063 2.6112 2.6112 2.8382 2.8382 3.4460 3.4460 3.7014 3.7014 4.0226 4.0226 4.2557 4.2557 4.3616 4.3616 4.6953 4.6953 5.5776 5.5776 5.8126 5.8126 5.9035 5.9035 6.4305 6.4305 7.2412 7.2412 7.7625 7.7625 8.2567 8.2567 8.4443 8.4443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3007 0.0000 ( 11288 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8172 -26.8172 -26.7941 -26.7941 -6.5011 -6.5011 -5.8732 -5.8732 -5.5222 -5.5222 -5.1453 -5.1453 1.8241 1.8241 2.8172 2.8172 3.0826 3.0826 4.0476 4.0476 4.1403 4.1403 4.4327 4.4327 4.5478 4.5478 4.6498 4.6498 5.6417 5.6417 5.9294 5.9294 6.9117 6.9117 6.9390 6.9390 7.2619 7.2619 7.4920 7.4920 7.6567 7.6567 8.4231 8.4231 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3007 0.1479 ( 11308 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.3453 -6.3453 -5.8256 -5.8256 -5.5860 -5.5860 -5.3641 -5.3641 2.2698 2.2698 2.8163 2.8163 3.2462 3.2462 3.6034 3.6034 4.1476 4.1476 4.4210 4.4210 4.5560 4.5560 5.4018 5.4018 5.5405 5.5405 5.7933 5.7933 5.8767 5.8767 6.3646 6.3646 7.0879 7.0879 7.8755 7.8755 8.0618 8.0618 8.5872 8.5872 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 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3007-0.2959 ( 11304 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.0058 -6.0058 -5.8675 -5.8675 -5.7129 -5.7129 -5.6101 -5.6101 2.6788 2.6788 3.1092 3.1092 3.4176 3.4176 3.4419 3.4419 4.1844 4.1844 4.2821 4.2821 4.6204 4.6204 4.7218 4.7218 5.5790 5.5790 5.7676 5.7676 5.7868 5.7868 5.9902 5.9902 7.2631 7.2631 7.7825 7.7825 8.3027 8.3027 8.6155 8.6155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 11314 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.6560 -6.6560 -5.4089 -5.4089 -5.3538 -5.3538 -5.2641 -5.2641 1.9336 1.9336 2.1486 2.1486 3.3169 3.3169 3.9337 3.9337 4.1354 4.1354 4.3203 4.3203 4.4351 4.4351 4.5878 4.5878 4.8287 4.8287 5.9302 5.9302 6.4627 6.4627 7.0415 7.0415 7.6736 7.6736 7.6939 7.6939 8.0628 8.0628 8.6485 8.6485 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 0.8884 0.8884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1479 ( 11322 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.5011 -6.5011 -5.6066 -5.6066 -5.3729 -5.3729 -5.2748 -5.2748 2.1989 2.1989 2.5931 2.5931 3.2938 3.2938 3.6594 3.6594 3.8418 3.8418 4.2262 4.2262 4.5012 4.5012 4.7355 4.7355 5.1470 5.1470 5.3607 5.3607 6.1637 6.1637 6.8269 6.8269 7.6109 7.6109 7.7161 7.7161 8.2169 8.2169 8.6912 8.6912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2959 ( 11286 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8197 -26.8197 -26.7955 -26.7955 -6.1363 -6.1363 -6.0376 -6.0376 -5.3748 -5.3748 -5.2759 -5.2759 2.7414 2.7414 2.9073 2.9073 3.3232 3.3232 3.5527 3.5527 3.7518 3.7518 3.8719 3.8719 4.5318 4.5318 4.5997 4.5997 5.1162 5.1162 5.1622 5.1622 6.1369 6.1369 6.3030 6.3030 7.6044 7.6044 7.7684 7.7684 8.3099 8.3099 8.8010 8.8010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1504-0.0000 ( 11312 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.5393 -6.5393 -5.5822 -5.5822 -5.4162 -5.4162 -5.2008 -5.2008 2.0429 2.0429 2.4598 2.4598 3.0322 3.0322 3.8929 3.8929 4.0722 4.0722 4.3255 4.3255 4.4584 4.4584 4.7904 4.7904 5.1714 5.1714 5.7505 5.7505 6.2283 6.2283 6.4890 6.4890 7.5914 7.5914 7.8050 7.8050 8.0340 8.0340 8.8154 8.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1504 0.1479 ( 11306 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.3826 -6.3826 -5.5673 -5.5673 -5.4896 -5.4896 -5.3767 -5.3767 2.4722 2.4722 2.6573 2.6573 3.0506 3.0506 3.7016 3.7016 4.1519 4.1519 4.3575 4.3575 4.5556 4.5556 4.6996 4.6996 5.1569 5.1569 5.2053 5.2053 6.0072 6.0072 6.2000 6.2000 7.6986 7.6986 7.7490 7.7490 8.2028 8.2028 8.6813 8.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1504-0.2959 ( 11290 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8197 -26.8197 -26.7955 -26.7955 -6.0409 -6.0409 -5.9529 -5.9529 -5.4777 -5.4777 -5.3986 -5.3986 2.7378 2.7378 2.8170 2.8170 3.3848 3.3848 3.5785 3.5785 3.8937 3.8937 3.9584 3.9584 4.6231 4.6231 4.7016 4.7016 5.1170 5.1170 5.2008 5.2008 5.9451 5.9451 6.1496 6.1496 7.6598 7.6598 7.8049 7.8049 8.2767 8.2767 8.6975 8.6975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3007 0.0000 ( 11300 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.3594 -6.3594 -5.8206 -5.8206 -5.4524 -5.4524 -5.1593 -5.1593 2.0493 2.0493 2.8321 2.8321 3.2312 3.2312 3.5483 3.5483 4.0775 4.0775 4.2312 4.2312 4.4822 4.4822 4.9688 4.9688 5.3310 5.3310 5.5401 5.5401 5.8917 5.8917 6.3963 6.3963 7.4563 7.4563 7.8255 7.8255 8.0190 8.0190 8.9346 8.9346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3007 0.1479 ( 11306 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.2134 -6.2134 -5.7733 -5.7733 -5.5079 -5.5079 -5.3599 -5.3599 2.4143 2.4143 2.7782 2.7782 3.2290 3.2290 3.3831 3.3831 4.1463 4.1463 4.5007 4.5007 4.5928 4.5928 4.8818 4.8818 5.1647 5.1647 5.4546 5.4546 5.6864 5.6864 6.1438 6.1438 7.6094 7.6094 7.6867 7.6867 8.3156 8.3156 8.7482 8.7482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3007-0.2959 ( 11288 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8197 -26.8197 -26.7956 -26.7956 -5.8832 -5.8832 -5.7840 -5.7840 -5.6651 -5.6651 -5.5827 -5.5827 2.7069 2.7069 2.9180 2.9180 3.2344 3.2344 3.3781 3.3781 4.1997 4.1997 4.2844 4.2844 4.7538 4.7538 4.8824 4.8824 5.0859 5.0859 5.1346 5.1346 5.6953 5.6953 5.9269 5.9269 7.7130 7.7130 7.8602 7.8602 8.3399 8.3399 8.5736 8.5736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 11342 PWs) bands (ev): -50.8085 -50.8085 -27.4692 -27.4692 -26.8270 -26.8270 -26.7966 -26.7966 -6.2569 -6.2569 -5.3949 -5.3949 -5.2803 -5.2803 -5.2015 -5.2015 2.4810 2.4810 2.7360 2.7360 3.0611 3.0611 3.2553 3.2553 3.5126 3.5126 4.1272 4.1272 4.4235 4.4235 4.4580 4.4580 4.6597 4.6597 4.8311 4.8311 5.4316 5.4316 6.4770 6.4770 7.6693 7.6693 8.0545 8.0545 8.3694 8.3694 9.0731 9.0731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1479 ( 11313 PWs) bands (ev): -50.8085 -50.8085 -27.4691 -27.4691 -26.8270 -26.8270 -26.7966 -26.7966 -6.1303 -6.1303 -5.4708 -5.4708 -5.2984 -5.2984 -5.2753 -5.2753 2.5420 2.5420 2.7796 2.7796 3.1148 3.1148 3.3236 3.3236 3.7402 3.7402 3.9251 3.9251 4.0922 4.0922 4.3316 4.3316 4.6334 4.6334 5.1693 5.1693 5.8272 5.8272 6.1015 6.1015 7.4135 7.4135 7.9758 7.9758 8.3138 8.3138 8.9494 8.9495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2959 ( 11332 PWs) bands (ev): -50.8085 -50.8085 -27.4691 -27.4691 -26.8269 -26.8269 -26.7966 -26.7966 -5.8184 -5.8184 -5.7910 -5.7910 -5.3130 -5.3130 -5.2925 -5.2925 2.6471 2.6471 2.8870 2.8870 3.2705 3.2705 3.3438 3.3438 3.4437 3.4437 3.5127 3.5127 4.3112 4.3112 4.5989 4.5989 5.0708 5.0708 5.2394 5.2394 5.5233 5.5233 5.6580 5.6580 7.6364 7.6364 7.6656 7.6656 8.2649 8.2649 9.0795 9.0795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1504-0.0000 ( 11313 PWs) bands (ev): -50.8085 -50.8085 -27.4692 -27.4692 -26.8270 -26.8270 -26.7966 -26.7966 -6.1572 -6.1572 -5.5015 -5.5015 -5.3011 -5.3011 -5.2056 -5.2056 2.5623 2.5623 2.8096 2.8096 2.9340 2.9340 3.2531 3.2531 3.5843 3.5843 4.0792 4.0792 4.4476 4.4476 4.5776 4.5776 4.7584 4.7584 4.8045 4.8045 5.4394 5.4394 6.2126 6.2126 7.7430 7.7430 8.0289 8.0289 8.2324 8.2324 9.0935 9.0935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1504 0.1479 ( 11317 PWs) bands (ev): -50.8085 -50.8085 -27.4691 -27.4691 -26.8270 -26.8270 -26.7966 -26.7966 -6.0078 -6.0078 -5.5328 -5.5328 -5.4020 -5.4020 -5.2625 -5.2625 2.5071 2.5071 2.7533 2.7533 2.9671 2.9671 3.3561 3.3561 3.8498 3.8498 4.1647 4.1647 4.3130 4.3130 4.4730 4.4730 4.6460 4.6460 5.1974 5.1974 5.5471 5.5471 5.8423 5.8423 7.4550 7.4550 7.9005 7.9005 8.2463 8.2463 8.9946 8.9947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1504-0.2959 ( 11318 PWs) bands (ev): -50.8085 -50.8085 -27.4691 -27.4691 -26.8269 -26.8269 -26.7966 -26.7966 -5.7882 -5.7882 -5.6897 -5.6897 -5.4346 -5.4346 -5.3136 -5.3136 2.4661 2.4661 2.7141 2.7141 2.9363 2.9363 3.1409 3.1409 3.9668 3.9668 4.0679 4.0679 4.2970 4.2970 4.5956 4.5956 5.0849 5.0849 5.3115 5.3115 5.4104 5.4104 5.9768 5.9768 7.4704 7.4704 7.7570 7.7570 8.1725 8.1725 9.1185 9.1185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3007 0.0000 ( 11324 PWs) bands (ev): -50.8085 -50.8085 -27.4692 -27.4692 -26.8270 -26.8270 -26.7966 -26.7966 -5.9900 -5.9900 -5.6898 -5.6898 -5.3145 -5.3145 -5.2021 -5.2021 2.6177 2.6177 2.7980 2.7980 2.9651 2.9651 3.3476 3.3476 3.4746 3.4746 4.1388 4.1388 4.2633 4.2633 4.7507 4.7507 4.9124 4.9124 4.9758 4.9758 5.3618 5.3618 5.8672 5.8672 7.8051 7.8051 8.0262 8.0262 8.1360 8.1360 9.0456 9.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3007 0.1479 ( 11330 PWs) bands (ev): -50.8085 -50.8085 -27.4692 -27.4692 -26.8270 -26.8270 -26.7966 -26.7966 -5.8906 -5.8906 -5.6349 -5.6349 -5.4054 -5.4054 -5.2860 -5.2860 2.4576 2.4576 2.6937 2.6937 2.7842 2.7842 3.2583 3.2583 3.9885 3.9885 4.1987 4.1987 4.4061 4.4061 4.5455 4.5455 4.8313 4.8313 5.1478 5.1478 5.7132 5.7132 6.0129 6.0129 7.3707 7.3707 7.9737 7.9737 8.1420 8.1420 8.9843 8.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3007-0.2959 ( 11316 PWs) bands (ev): -50.8085 -50.8085 -27.4691 -27.4691 -26.8269 -26.8269 -26.7966 -26.7966 -5.6727 -5.6727 -5.6277 -5.6277 -5.5094 -5.5094 -5.4277 -5.4277 2.4090 2.4090 2.5757 2.5757 2.7815 2.7815 2.9522 2.9522 4.2303 4.2303 4.3780 4.3780 4.4691 4.4691 4.5863 4.5863 5.2481 5.2481 5.3805 5.3805 5.5712 5.5712 5.7959 5.7959 7.4832 7.4832 7.6963 7.6963 8.1349 8.1349 9.1196 9.1196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 11324 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.7579 -5.7579 -5.3968 -5.3968 -5.3769 -5.3769 -5.1383 -5.1383 2.6611 2.6611 2.9283 2.9283 3.0587 3.0587 3.3053 3.3053 3.4205 3.4205 3.5188 3.5188 4.1275 4.1275 4.2735 4.2735 4.4017 4.4017 4.6927 4.6927 5.0205 5.0205 5.7257 5.7257 7.8109 7.8109 8.1938 8.1938 8.5103 8.5103 8.8783 8.8783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1479 ( 11341 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.6883 -5.6883 -5.4333 -5.4333 -5.3441 -5.3441 -5.2067 -5.2067 2.1418 2.1418 2.4604 2.4604 3.2378 3.2378 3.3524 3.3524 3.5864 3.5864 4.1283 4.1283 4.2578 4.2578 4.3920 4.3920 4.5359 4.5359 4.9034 4.9034 5.1759 5.1759 5.3946 5.3946 7.5707 7.5707 7.9745 7.9745 8.2331 8.2331 8.9282 8.9282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2959 ( 11344 PWs) bands (ev): -50.8077 -50.8077 -27.4726 -27.4726 -26.8338 -26.8338 -26.7961 -26.7961 -5.5701 -5.5701 -5.4846 -5.4846 -5.3151 -5.3151 -5.3052 -5.3052 1.9103 1.9103 2.1232 2.1232 3.3564 3.3564 3.4449 3.4449 3.9007 3.9007 3.9344 3.9344 4.3501 4.3501 4.5724 4.5724 4.7204 4.7204 4.7613 4.7613 5.5224 5.5224 5.7243 5.7243 7.2907 7.2907 7.3214 7.3214 8.2019 8.2019 8.9497 8.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1504-0.0000 ( 11321 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.6973 -5.6973 -5.4552 -5.4552 -5.3316 -5.3316 -5.1910 -5.1910 2.6159 2.6159 2.7067 2.7067 2.9362 2.9362 3.0160 3.0160 3.4977 3.4977 4.0685 4.0685 4.2829 4.2829 4.3107 4.3107 4.5626 4.5626 4.7383 4.7383 4.9867 4.9867 5.6615 5.6615 7.8177 7.8177 8.1957 8.1957 8.2550 8.2550 8.9008 8.9008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1504 0.1479 ( 11320 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.5681 -5.5681 -5.5199 -5.5199 -5.3363 -5.3363 -5.2533 -5.2533 2.1018 2.1018 2.4453 2.4453 2.9539 2.9539 3.0902 3.0902 4.0762 4.0762 4.1962 4.1962 4.3435 4.3435 4.4255 4.4255 4.7016 4.7016 4.9761 4.9761 5.1583 5.1583 5.3587 5.3587 7.6065 7.6065 7.8134 7.8134 8.2476 8.2476 8.9153 8.9153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1504-0.2959 ( 11332 PWs) bands (ev): -50.8077 -50.8077 -27.4726 -27.4726 -26.8338 -26.8338 -26.7962 -26.7962 -5.6239 -5.6239 -5.4622 -5.4622 -5.3475 -5.3475 -5.2219 -5.2219 1.8411 1.8411 2.0782 2.0782 2.9146 2.9146 3.0488 3.0488 4.0615 4.0615 4.1921 4.1921 4.3660 4.3660 4.5355 4.5355 4.9024 4.9024 5.4343 5.4343 5.7076 5.7076 5.9159 5.9159 7.1782 7.1782 7.2646 7.2646 8.2020 8.2020 8.9549 8.9549 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3007-0.0000 ( 11312 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.5657 -5.5657 -5.5579 -5.5579 -5.2968 -5.2968 -5.2598 -5.2598 2.5040 2.5040 2.6042 2.6042 2.8301 2.8301 2.9279 2.9279 3.6458 3.6458 4.1338 4.1338 4.3865 4.3865 4.5406 4.5406 4.6322 4.6322 4.8526 4.8526 5.0126 5.0126 5.5813 5.5813 7.8458 7.8458 8.0472 8.0472 8.2094 8.2094 8.8325 8.8326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3007 0.1479 ( 11322 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.6342 -5.6342 -5.4784 -5.4784 -5.3453 -5.3453 -5.2004 -5.2004 2.0344 2.0344 2.3327 2.3327 2.7506 2.7506 2.8083 2.8083 4.0920 4.0920 4.2133 4.2133 4.2684 4.2684 4.5292 4.5292 4.9196 4.9196 5.3597 5.3597 5.5377 5.5377 5.7324 5.7324 7.4203 7.4203 7.6296 7.6296 8.2259 8.2259 8.9337 8.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3007-0.2959 ( 11320 PWs) bands (ev): -50.8077 -50.8077 -27.4726 -27.4726 -26.8338 -26.8338 -26.7962 -26.7962 -5.6451 -5.6451 -5.5116 -5.5116 -5.2618 -5.2618 -5.2177 -5.2177 1.7804 1.7804 2.0311 2.0311 2.7151 2.7151 2.7516 2.7516 4.0970 4.0970 4.2327 4.2327 4.3615 4.3615 4.5051 4.5051 5.5632 5.5632 5.7374 5.7374 5.9288 5.9288 6.1246 6.1246 7.0517 7.0517 7.0773 7.0773 8.2035 8.2035 8.9610 8.9610 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 0.7908 0.7908 0.3657 0.3657 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1504-0.1479 ( 11297 PWs) bands (ev): -50.8098 -50.8098 -27.4632 -27.4632 -26.8173 -26.8173 -26.7941 -26.7941 -6.5260 -6.5260 -5.7150 -5.7150 -5.5529 -5.5529 -5.2557 -5.2557 2.2434 2.2434 2.4729 2.4729 2.9008 2.9008 3.9826 3.9826 4.0607 4.0607 4.2075 4.2075 4.5603 4.5603 5.6128 5.6128 5.7915 5.7915 5.9341 5.9341 6.2307 6.2307 6.3833 6.3833 7.0762 7.0762 7.8584 7.8584 8.0453 8.0453 8.4652 8.4652 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 0.3839 0.3839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1504-0.1479 ( 11306 PWs) bands (ev): -50.8094 -50.8094 -27.4650 -27.4650 -26.8196 -26.8196 -26.7955 -26.7955 -6.3970 -6.3970 -5.6317 -5.6317 -5.4983 -5.4983 -5.2683 -5.2683 2.4064 2.4064 2.5757 2.5757 2.8824 2.8824 3.7586 3.7586 4.0717 4.0717 4.2799 4.2799 4.4903 4.4903 4.8766 4.8766 5.0017 5.0017 5.6505 5.6505 6.1869 6.1869 6.4585 6.4585 7.5683 7.5683 7.6338 7.6338 8.3160 8.3160 8.8800 8.8801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1504-0.1479 ( 11317 PWs) bands (ev): -50.8085 -50.8085 -27.4691 -27.4691 -26.8270 -26.8270 -26.7966 -26.7966 -6.0695 -6.0695 -5.4586 -5.4586 -5.3738 -5.3738 -5.2850 -5.2850 2.4844 2.4844 2.6287 2.6287 2.9030 2.9030 3.4521 3.4521 3.7624 3.7624 3.9805 3.9805 4.2373 4.2373 4.4730 4.4730 4.6456 4.6456 5.1001 5.1001 5.9963 5.9963 6.4170 6.4170 7.2636 7.2636 8.0224 8.0224 8.2543 8.2543 8.9516 8.9516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1504-0.1479 ( 11320 PWs) bands (ev): -50.8077 -50.8077 -27.4727 -27.4727 -26.8339 -26.8339 -26.7962 -26.7962 -5.7100 -5.7100 -5.4667 -5.4667 -5.3007 -5.3007 -5.1757 -5.1757 2.0776 2.0776 2.3190 2.3190 2.8964 2.8964 2.9665 2.9665 3.9094 3.9094 4.1388 4.1388 4.2806 4.2806 4.4346 4.4346 4.7639 4.7639 5.1662 5.1662 5.4744 5.4744 5.8608 5.8608 7.3889 7.3889 7.8287 7.8287 8.2092 8.2092 8.9537 8.9537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0698 ev ! total energy = -208.94818116 Ry Harris-Foulkes estimate = -208.94818116 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.90766581 Ry hartree contribution = 55.93506330 Ry xc contribution = -46.73474778 Ry ewald contribution = -136.24069109 Ry smearing contrib. (-TS) = -0.00013977 Ry convergence has been achieved in 12 iterations Writing output data file ZrTiSe4.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 84.60s CPU 85.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.73s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.57s CPU 76.52s WALL ( 12 calls) sum_band : 8.70s CPU 8.80s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.20s CPU 0.22s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.36s WALL ( 1000 calls) cegterg : 72.44s CPU 73.14s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.19s WALL ( 480 calls) addusdens : 0.08s CPU 0.08s WALL ( 12 calls) Called by *egterg: h_psi : 47.30s CPU 47.96s WALL ( 2582 calls) s_psi : 1.42s CPU 1.46s WALL ( 2582 calls) g_psi : 0.16s CPU 0.18s WALL ( 2062 calls) cdiaghg : 13.28s CPU 13.43s WALL ( 2542 calls) cegterg:over : 3.19s CPU 3.25s WALL ( 2062 calls) cegterg:upda : 3.88s CPU 3.68s WALL ( 2062 calls) cegterg:last : 1.30s CPU 1.34s WALL ( 560 calls) cdiaghg:chol : 0.80s CPU 0.81s WALL ( 2542 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 2542 calls) cdiaghg:para : 0.74s CPU 0.79s WALL ( 5084 calls) Called by h_psi: h_psi:vloc : 42.50s CPU 43.11s WALL ( 2582 calls) h_psi:vnl : 4.54s CPU 4.60s WALL ( 2582 calls) add_vuspsi : 2.01s CPU 2.05s WALL ( 2582 calls) General routines calbec : 3.31s CPU 3.25s WALL ( 3062 calls) fft : 0.09s CPU 0.08s WALL ( 243 calls) fftw : 47.03s CPU 47.73s WALL ( 323156 calls) Parallel routines fft_scatter : 17.69s CPU 18.01s WALL ( 323399 calls) PWSCF : 1m30.21s CPU 1m34.01s WALL This run was terminated on: 21:14:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=