Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:59:37 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 39 39 10 2409 2409 352 Max 40 40 11 2415 2415 363 Sum 1405 1405 385 86817 86817 12873 bravais-lattice index = 14 lattice parameter (alat) = 7.4149 a.u. unit-cell volume = 898.1526 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.414907 celldm(2)= 1.000000 celldm(3)= 2.203094 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.203094 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.453907 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 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 Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ti 12.00 47.86700 Ti( 1.00) 8 Sym. Ops. (no 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 [0,0,1] 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 = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1513024), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1513024), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1513024), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1513024), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1513024), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1513024), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1513024), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1513024), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1513024), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1513024), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 86817 G-vectors FFT dimensions: ( 45, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 620, 60) NL pseudopotentials 0.96 Mb ( 310, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2413) G-vector shells 0.01 Mb ( 1112) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 620, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 49.77414, renormalised to 50.00000 Starting wfc are 42 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 4.5 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 15.4 secs total energy = -412.85655351 Ry Harris-Foulkes estimate = -413.28184621 Ry estimated scf accuracy < 0.53372864 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 5.5 total cpu time spent up to now is 24.8 secs total energy = -412.32909498 Ry Harris-Foulkes estimate = -414.43168700 Ry estimated scf accuracy < 9.45100333 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 33.6 secs total energy = -413.28176243 Ry Harris-Foulkes estimate = -413.39973884 Ry estimated scf accuracy < 0.38010178 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-04, avg # of iterations = 2.3 total cpu time spent up to now is 39.4 secs total energy = -413.32070943 Ry Harris-Foulkes estimate = -413.32899211 Ry estimated scf accuracy < 0.01614261 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 4.6 total cpu time spent up to now is 47.6 secs total energy = -413.32487580 Ry Harris-Foulkes estimate = -413.33579946 Ry estimated scf accuracy < 0.04487555 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 3.8 total cpu time spent up to now is 54.5 secs total energy = -413.32941227 Ry Harris-Foulkes estimate = -413.33108185 Ry estimated scf accuracy < 0.00715619 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60.5 secs total energy = -413.33030225 Ry Harris-Foulkes estimate = -413.33033361 Ry estimated scf accuracy < 0.00013390 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 6.4 total cpu time spent up to now is 69.9 secs total energy = -413.33042018 Ry Harris-Foulkes estimate = -413.33046337 Ry estimated scf accuracy < 0.00017100 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 3.6 total cpu time spent up to now is 76.3 secs total energy = -413.33043994 Ry Harris-Foulkes estimate = -413.33044032 Ry estimated scf accuracy < 0.00000142 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 5.5 total cpu time spent up to now is 84.9 secs total energy = -413.33044145 Ry Harris-Foulkes estimate = -413.33044148 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.6 total cpu time spent up to now is 91.6 secs total energy = -413.33044147 Ry Harris-Foulkes estimate = -413.33044147 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 4.0 total cpu time spent up to now is 98.8 secs total energy = -413.33044147 Ry Harris-Foulkes estimate = -413.33044147 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 3.6 total cpu time spent up to now is 105.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10931 PWs) bands (ev): -48.2856 -48.2856 -48.2855 -48.2855 -24.9503 -24.9503 -24.9488 -24.9488 -24.3259 -24.3259 -24.3241 -24.3241 -24.2498 -24.2498 -24.2495 -24.2495 -2.1440 -2.1440 -0.8953 -0.8953 0.4484 0.4484 5.6698 5.6698 5.8847 5.8847 6.2437 6.2437 6.4433 6.4433 6.4874 6.4874 6.6046 6.6046 6.9215 6.9215 7.4961 7.4961 7.7357 7.7357 8.1138 8.1138 8.2197 8.2197 8.3452 8.3452 8.5144 8.5144 9.4690 9.4690 9.6417 9.6417 9.7265 9.7265 9.8862 9.8862 9.9065 9.9065 10.2802 10.2802 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 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 0.1513 ( 10854 PWs) bands (ev): -48.2856 -48.2856 -48.2855 -48.2855 -24.9501 -24.9501 -24.9490 -24.9490 -24.3256 -24.3256 -24.3244 -24.3244 -24.2498 -24.2498 -24.2495 -24.2495 -2.0029 -2.0029 -1.2680 -1.2680 0.8328 0.8328 4.8419 4.8419 6.0871 6.0871 6.3327 6.3327 6.4617 6.4617 6.5707 6.5707 6.6066 6.6066 7.3791 7.3791 7.5855 7.5855 7.7756 7.7756 8.0562 8.0562 8.3016 8.3016 8.3087 8.3087 8.4615 8.4615 9.1558 9.1558 9.7211 9.7211 9.8681 9.8681 9.8790 9.8790 9.9168 9.9168 10.0812 10.0812 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 10875 PWs) bands (ev): -48.2855 -48.2855 -48.2854 -48.2854 -24.9511 -24.9508 -24.9496 -24.9495 -24.3271 -24.3265 -24.3244 -24.3243 -24.2521 -24.2520 -24.2496 -24.2495 -1.9614 -1.9614 -0.7480 -0.7478 0.5436 0.5443 5.4018 5.4225 5.7660 5.8056 6.0371 6.0716 6.2813 6.2936 6.3920 6.4542 6.5395 6.5655 6.8798 6.8919 7.0039 7.0113 7.4280 7.4532 7.7082 7.7310 8.2393 8.3157 8.4451 8.4571 8.9339 8.9400 9.1847 9.1927 9.4480 9.4981 9.7947 9.8062 9.8309 9.8402 10.1048 10.1168 10.3167 10.3318 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1513 ( 10879 PWs) bands (ev): -48.2855 -48.2855 -48.2854 -48.2854 -24.9509 -24.9507 -24.9498 -24.9497 -24.3270 -24.3264 -24.3245 -24.3244 -24.2521 -24.2520 -24.2496 -24.2495 -1.8225 -1.8225 -1.1081 -1.1081 0.8920 0.8927 4.9334 4.9347 5.8634 5.9036 6.1074 6.1311 6.2745 6.2825 6.4513 6.4586 6.5648 6.5847 6.7848 6.8185 7.0141 7.0553 7.5989 7.6305 7.7432 7.7846 8.4016 8.4143 8.5298 8.5389 8.7132 8.7366 9.1842 9.1893 9.4539 9.4591 9.7549 9.7669 9.8141 9.8165 10.2397 10.2479 10.3741 10.3813 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 10877 PWs) bands (ev): -48.2852 -48.2852 -48.2851 -48.2851 -24.9529 -24.9525 -24.9511 -24.9511 -24.3304 -24.3298 -24.3237 -24.3236 -24.2573 -24.2572 -24.2494 -24.2493 -1.4357 -1.4356 -0.3528 -0.3527 0.6714 0.6734 4.3719 4.4125 4.9375 4.9927 5.8609 5.9637 5.9892 5.9923 6.1057 6.2227 6.5138 6.5419 6.6137 6.6192 6.7983 6.8172 7.4382 7.5280 7.7303 7.7726 7.8868 7.8967 8.5971 8.6199 8.8859 8.8963 8.9603 8.9849 9.5168 9.5231 9.8112 9.8179 10.0002 10.0033 10.1594 10.1771 10.5127 10.5278 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 0.9994 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1513 ( 10875 PWs) bands (ev): -48.2851 -48.2851 -48.2851 -48.2851 -24.9528 -24.9524 -24.9512 -24.9512 -24.3304 -24.3298 -24.3237 -24.3237 -24.2573 -24.2572 -24.2494 -24.2493 -1.3024 -1.3023 -0.6735 -0.6733 0.8994 0.9009 4.6040 4.6229 4.8304 4.8467 5.6125 5.6266 5.9848 5.9868 6.3807 6.4073 6.5041 6.5542 6.6176 6.6319 6.7170 6.7183 7.1663 7.1739 7.7589 7.7613 8.2289 8.2857 8.5244 8.5386 8.8015 8.8029 9.0680 9.0749 9.3857 9.3925 9.7611 9.7636 9.9868 9.9926 10.2403 10.2445 10.6600 10.6709 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 0.3737 0.2636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 10845 PWs) bands (ev): -48.2849 -48.2849 -48.2848 -48.2848 -24.9543 -24.9541 -24.9523 -24.9523 -24.3330 -24.3328 -24.3230 -24.3230 -24.2614 -24.2614 -24.2492 -24.2491 -0.6759 -0.6758 0.0171 0.0189 0.4324 0.4355 3.7608 3.7882 4.2296 4.2682 5.0891 5.1093 5.8315 5.8322 6.2258 6.2446 6.4019 6.4366 6.5572 6.5576 6.6594 6.6882 7.7736 7.7961 7.9801 7.9804 8.1069 8.1485 8.1741 8.2283 8.5566 8.5874 9.3256 9.3287 9.4340 9.4409 9.7357 9.7400 10.2477 10.2557 10.3206 10.3268 10.7819 10.8069 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 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 0.4286 0.1513 ( 10849 PWs) bands (ev): -48.2849 -48.2849 -48.2848 -48.2848 -24.9543 -24.9541 -24.9523 -24.9523 -24.3330 -24.3328 -24.3230 -24.3230 -24.2614 -24.2614 -24.2492 -24.2491 -0.5520 -0.5513 -0.1741 -0.1721 0.4564 0.4587 3.5550 3.5568 4.6844 4.6899 5.4461 5.4468 5.8276 5.8290 5.9812 5.9955 6.4707 6.4786 6.6152 6.6329 6.6730 6.6808 7.1516 7.1591 7.8750 7.8809 7.9551 7.9844 8.1650 8.1801 8.7569 8.7604 9.2191 9.2227 9.4314 9.4338 9.7762 9.7784 10.3050 10.3081 10.3531 10.3606 10.8920 10.9114 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 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 = 0.1429 0.1429-0.0000 ( 10867 PWs) bands (ev): -48.2853 -48.2853 -48.2852 -48.2852 -24.9517 -24.9515 -24.9504 -24.9503 -24.3273 -24.3264 -24.3254 -24.3254 -24.2524 -24.2519 -24.2518 -24.2516 -1.7826 -1.7826 -0.6051 -0.6048 0.6292 0.6302 5.2990 5.3501 5.7249 5.7527 5.9673 5.9721 6.0652 6.1206 6.3664 6.4256 6.5233 6.5591 6.6088 6.6670 6.9891 7.0080 7.2558 7.2742 7.5350 7.6768 7.7661 7.8630 8.3985 8.4029 8.5216 8.5472 9.2792 9.3613 9.5100 9.5138 9.6130 9.6517 9.8357 9.8445 10.2290 10.2296 10.4596 10.4598 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 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 = 0.1429 0.1429 0.1513 ( 10845 PWs) bands (ev): -48.2853 -48.2853 -48.2852 -48.2852 -24.9516 -24.9513 -24.9506 -24.9504 -24.3272 -24.3262 -24.3257 -24.3255 -24.2524 -24.2520 -24.2517 -24.2516 -1.6460 -1.6460 -0.9532 -0.9530 0.9450 0.9458 5.0288 5.0311 5.8011 5.8389 5.8962 5.9685 6.1098 6.1519 6.4405 6.4589 6.5063 6.5688 6.6044 6.6449 6.9259 6.9547 7.1821 7.1913 7.5180 7.6634 7.9074 8.0365 8.3977 8.5025 8.6808 8.7807 9.0119 9.0423 9.3499 9.3711 9.7042 9.7118 10.0172 10.0388 10.3626 10.3706 10.4884 10.5044 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 0.9736 0.7981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 10860 PWs) bands (ev): -48.2850 -48.2850 -48.2849 -48.2849 -24.9534 -24.9530 -24.9522 -24.9518 -24.3301 -24.3293 -24.3255 -24.3249 -24.2573 -24.2570 -24.2518 -24.2515 -1.2695 -1.2695 -0.2249 -0.2246 0.7392 0.7412 4.5500 4.5976 4.9951 5.0542 5.8725 5.8910 5.8940 6.0023 6.0946 6.2150 6.4192 6.5515 6.6809 6.6957 6.7709 6.7906 6.8432 6.9115 7.5276 7.6006 7.8911 7.9838 8.1175 8.1496 8.4116 8.4654 8.8842 8.9629 9.4615 9.4865 9.7645 9.7702 9.9953 10.0000 10.4475 10.4555 10.4681 10.4802 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 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1513 ( 10851 PWs) bands (ev): -48.2850 -48.2850 -48.2849 -48.2849 -24.9534 -24.9529 -24.9523 -24.9519 -24.3301 -24.3293 -24.3255 -24.3249 -24.2573 -24.2570 -24.2518 -24.2515 -1.1387 -1.1385 -0.5344 -0.5340 0.9496 0.9509 4.7250 4.7360 4.9835 4.9894 5.6512 5.6797 5.8416 5.8923 6.3372 6.3690 6.4442 6.5100 6.6171 6.6774 6.7190 6.7951 6.9453 6.9782 7.2478 7.3204 7.9346 7.9931 8.3112 8.3383 8.5283 8.5756 8.8173 8.8323 9.2737 9.2878 9.6398 9.6508 10.1780 10.1867 10.4217 10.4280 10.5815 10.5905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 10871 PWs) bands (ev): -48.2847 -48.2847 -48.2847 -48.2847 -24.9549 -24.9545 -24.9534 -24.9528 -24.3326 -24.3323 -24.3249 -24.3241 -24.2614 -24.2611 -24.2516 -24.2512 -0.5349 -0.5348 0.1266 0.1282 0.5160 0.5188 3.9527 3.9785 4.4024 4.4400 5.1436 5.1756 5.7855 5.7895 6.2103 6.2744 6.3879 6.4384 6.5356 6.6021 6.6756 6.6971 7.2415 7.2565 7.7171 7.7763 7.9143 7.9364 8.2137 8.2593 8.4173 8.4813 8.7921 8.8745 9.3138 9.3311 9.5708 9.5730 10.2769 10.2821 10.4089 10.4096 10.6655 10.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1513 ( 10859 PWs) bands (ev): -48.2847 -48.2847 -48.2847 -48.2847 -24.9549 -24.9545 -24.9534 -24.9528 -24.3327 -24.3323 -24.3249 -24.3241 -24.2614 -24.2611 -24.2516 -24.2512 -0.4154 -0.4147 -0.0579 -0.0560 0.5447 0.5466 3.7399 3.7453 4.8036 4.8150 5.4706 5.4943 5.7542 5.7627 6.0489 6.0748 6.4198 6.4374 6.6197 6.6269 6.6898 6.7052 7.0840 7.1252 7.4961 7.5267 7.7519 7.8240 8.0520 8.1083 8.4962 8.5720 8.9826 9.0444 9.1599 9.1681 9.5831 9.5929 10.3564 10.3587 10.4108 10.4159 10.6763 10.6945 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 0.9969 0.7721 0.0007 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 10843 PWs) bands (ev): -48.2847 -48.2847 -48.2846 -48.2846 -24.9547 -24.9544 -24.9538 -24.9536 -24.3298 -24.3286 -24.3283 -24.3282 -24.2574 -24.2567 -24.2567 -24.2564 -0.7983 -0.7983 0.1075 0.1080 0.8358 0.8377 4.8422 4.8656 5.0381 5.1181 5.4592 5.4950 5.7566 5.8169 5.8366 5.8445 6.3389 6.3515 6.5438 6.5515 6.6771 6.6821 6.9820 7.0089 7.0933 7.1146 7.4486 7.5121 7.7206 7.7469 8.2810 8.3381 8.5387 8.5909 9.3188 9.3389 9.4855 9.4859 10.0781 10.0850 10.5088 10.5174 10.8995 10.9007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1513 ( 10862 PWs) bands (ev): -48.2847 -48.2847 -48.2846 -48.2846 -24.9546 -24.9544 -24.9538 -24.9537 -24.3298 -24.3286 -24.3284 -24.3281 -24.2574 -24.2569 -24.2566 -24.2563 -0.6743 -0.6741 -0.1658 -0.1651 0.9908 0.9917 4.8130 4.8260 5.2519 5.2596 5.3535 5.4336 5.5545 5.6589 6.0937 6.1069 6.2574 6.3124 6.4805 6.5504 6.6611 6.7170 6.9853 7.0204 7.0920 7.1393 7.3727 7.4775 7.8633 7.9275 8.2410 8.2951 8.4833 8.4953 9.1105 9.1200 9.4346 9.4506 10.2342 10.2486 10.4960 10.5095 10.6816 10.6893 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 0.0256 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 10838 PWs) bands (ev): -48.2844 -48.2844 -48.2844 -48.2844 -24.9560 -24.9556 -24.9554 -24.9547 -24.3318 -24.3313 -24.3285 -24.3275 -24.2610 -24.2607 -24.2567 -24.2563 -0.1477 -0.1476 0.4061 0.4070 0.6959 0.6980 4.4785 4.4987 4.8169 4.8486 5.1611 5.1982 5.5881 5.6394 5.9677 6.0504 6.2765 6.4167 6.4782 6.6102 6.6578 6.6814 6.7523 6.7570 7.1584 7.2724 7.5983 7.6250 7.7607 7.8081 8.0782 8.1774 8.1916 8.2192 8.8156 8.8273 9.1993 9.2118 10.2888 10.2975 10.5352 10.5454 10.5557 10.5679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1513 ( 10846 PWs) bands (ev): -48.2844 -48.2844 -48.2844 -48.2844 -24.9560 -24.9556 -24.9554 -24.9547 -24.3318 -24.3313 -24.3285 -24.3274 -24.2610 -24.2607 -24.2566 -24.2563 -0.0429 -0.0422 0.2433 0.2445 0.7374 0.7383 4.2530 4.2695 4.9195 4.9765 5.2765 5.3493 5.7955 5.8207 5.9616 6.0219 6.3072 6.3311 6.4510 6.4721 6.6950 6.7341 6.8589 6.9028 7.2414 7.2894 7.4711 7.5194 7.7122 7.8373 7.9259 7.9692 8.2601 8.3809 8.9168 8.9287 9.0916 9.1084 10.3189 10.3333 10.4489 10.4545 10.5351 10.5385 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 0.9999 0.0953 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 10795 PWs) bands (ev): -48.2841 -48.2841 -48.2841 -48.2841 -24.9569 -24.9568 -24.9565 -24.9564 -24.3313 -24.3308 -24.3305 -24.3305 -24.2609 -24.2606 -24.2603 -24.2601 0.3373 0.3375 0.6706 0.6712 0.7537 0.7546 4.7974 4.7983 4.8919 4.9036 5.1648 5.1691 5.4872 5.5218 5.9420 5.9458 6.2002 6.2907 6.4768 6.5462 6.6814 6.6815 6.7588 6.8059 7.0723 7.0887 7.1089 7.2672 7.4346 7.4614 7.6899 7.7309 7.7593 7.8533 8.0227 8.0294 9.1392 9.1424 10.4152 10.4263 10.5505 10.5558 10.5848 10.5848 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 0.0032 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1513 ( 10812 PWs) bands (ev): -48.2841 -48.2841 -48.2841 -48.2841 -24.9569 -24.9568 -24.9565 -24.9564 -24.3313 -24.3308 -24.3306 -24.3304 -24.2609 -24.2606 -24.2604 -24.2601 0.4009 0.4011 0.5681 0.5690 0.7985 0.7988 4.7342 4.7579 4.7992 4.8355 4.9698 5.0082 5.4598 5.4915 6.1519 6.1625 6.2915 6.3431 6.4102 6.4610 6.6858 6.7080 6.9251 7.0014 7.0518 7.0643 7.3371 7.3909 7.4377 7.4703 7.7425 7.7626 7.7846 7.8600 8.1823 8.2097 9.0754 9.0755 10.4083 10.4301 10.4597 10.4624 10.4831 10.4861 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 0.2567 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0610 ev ! total energy = -413.33044147 Ry Harris-Foulkes estimate = -413.33044147 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.87912106 Ry hartree contribution = 117.92458557 Ry xc contribution = -109.87399067 Ry ewald contribution = -239.50162851 Ry smearing contrib. (-TS) = -0.00028680 Ry convergence has been achieved in 13 iterations Writing output data file Ti2CuSb3.save init_run : 4.44s CPU 2.34s WALL ( 1 calls) electrons : 176.82s CPU 100.59s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 1.70s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 149.22s CPU 85.59s WALL ( 13 calls) sum_band : 21.93s CPU 12.04s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.20s CPU 0.11s WALL ( 14 calls) newd : 5.48s CPU 2.83s WALL ( 14 calls) mix_rho : 0.20s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.40s WALL ( 540 calls) cegterg : 139.99s CPU 80.82s WALL ( 260 calls) Called by sum_band: sum_band:bec : 3.74s CPU 1.91s WALL ( 260 calls) addusdens : 1.59s CPU 1.04s WALL ( 13 calls) Called by *egterg: h_psi : 93.16s CPU 52.57s WALL ( 1435 calls) s_psi : 6.98s CPU 3.74s WALL ( 1435 calls) g_psi : 0.20s CPU 0.13s WALL ( 1155 calls) cdiaghg : 23.62s CPU 14.80s WALL ( 1415 calls) cegterg:over : 6.37s CPU 3.70s WALL ( 1155 calls) cegterg:upda : 6.33s CPU 3.65s WALL ( 1155 calls) cegterg:last : 1.48s CPU 1.12s WALL ( 299 calls) cdiaghg:chol : 1.34s CPU 0.86s WALL ( 1415 calls) cdiaghg:inve : 0.84s CPU 0.51s WALL ( 1415 calls) cdiaghg:para : 1.32s CPU 0.89s WALL ( 2830 calls) Called by h_psi: h_psi:vloc : 76.20s CPU 43.24s WALL ( 1435 calls) h_psi:vnl : 16.65s CPU 9.13s WALL ( 1435 calls) add_vuspsi : 9.52s CPU 5.12s WALL ( 1435 calls) General routines calbec : 9.58s CPU 5.28s WALL ( 1695 calls) fft : 0.33s CPU 0.18s WALL ( 262 calls) fftw : 84.73s CPU 47.99s WALL ( 226876 calls) Parallel routines fft_scatter : 37.13s CPU 21.05s WALL ( 227138 calls) PWSCF : 3m 5.50s CPU 1m47.97s WALL This run was terminated on: 3: 1:25 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=