Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 21 20 5 2847 2754 407 Max 22 21 6 2877 2797 442 Sum 757 745 211 103127 100029 15403 bravais-lattice index = 14 lattice parameter (alat) = 5.8052 a.u. unit-cell volume = 1033.0167 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 5.805238 celldm(2)= 1.000000 celldm(3)= 6.097005 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 6.097005 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.164015 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Ti 12.00 47.86700 Ti( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.0485026 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.0485026 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.0485026 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.0485026 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.0485026 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.0485026 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.0485026 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.0485026 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.0485026 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.0485026 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.0485026 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.0485026 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 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 0.0546716), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0546716), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0546716), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0546716), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0546716), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0546716), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0546716), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0546716), wk = 0.0816327 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 = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 103127 G-vectors FFT dimensions: ( 36, 36, 216) Smooth grid: 100029 G-vectors FFT dimensions: ( 36, 36, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 712, 112) NL pseudopotentials 1.78 Mb ( 356, 328) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2873) G-vector shells 0.01 Mb ( 1357) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 712, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.12 Mb ( 328, 2, 112) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 93.32369, renormalised to 94.00000 Starting wfc are 48 randomized atomic wfcs + 64 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 26.6 secs total energy = -749.57343681 Ry Harris-Foulkes estimate = -753.57374060 Ry estimated scf accuracy < 5.00117611 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 5.9 total cpu time spent up to now is 42.4 secs total energy = -741.80628701 Ry Harris-Foulkes estimate = -759.37963775 Ry estimated scf accuracy < 86.64395540 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 6.6 total cpu time spent up to now is 57.6 secs total energy = -747.38862290 Ry Harris-Foulkes estimate = -760.21304339 Ry estimated scf accuracy < 115.23047910 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 4.6 total cpu time spent up to now is 67.8 secs total energy = -752.69869611 Ry Harris-Foulkes estimate = -752.80522663 Ry estimated scf accuracy < 0.45313664 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 7.4 total cpu time spent up to now is 79.5 secs total energy = -752.74586243 Ry Harris-Foulkes estimate = -752.76614918 Ry estimated scf accuracy < 0.15679893 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.1 total cpu time spent up to now is 86.9 secs total energy = -752.72272805 Ry Harris-Foulkes estimate = -752.75299481 Ry estimated scf accuracy < 0.08445707 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 5.5 total cpu time spent up to now is 96.6 secs total energy = -752.73335120 Ry Harris-Foulkes estimate = -752.73494001 Ry estimated scf accuracy < 0.00533106 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 9.6 total cpu time spent up to now is 113.7 secs total energy = -752.73495770 Ry Harris-Foulkes estimate = -752.73526766 Ry estimated scf accuracy < 0.00080216 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 3.9 total cpu time spent up to now is 122.7 secs total energy = -752.73505986 Ry Harris-Foulkes estimate = -752.73507279 Ry estimated scf accuracy < 0.00005963 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.34E-08, avg # of iterations = 6.1 total cpu time spent up to now is 133.1 secs total energy = -752.73507108 Ry Harris-Foulkes estimate = -752.73507242 Ry estimated scf accuracy < 0.00000510 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.43E-09, avg # of iterations = 5.1 total cpu time spent up to now is 143.2 secs total energy = -752.73507236 Ry Harris-Foulkes estimate = -752.73507247 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 4.1 total cpu time spent up to now is 152.2 secs total energy = -752.73507244 Ry Harris-Foulkes estimate = -752.73507244 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 4.2 total cpu time spent up to now is 161.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12455 PWs) bands (ev): -44.3100 -44.3100 -44.3099 -44.3099 -44.1892 -44.1892 -44.1891 -44.1891 -44.1799 -44.1799 -44.1798 -44.1798 -21.0092 -21.0092 -21.0087 -21.0087 -20.8237 -20.8237 -20.8225 -20.8225 -20.7622 -20.7622 -20.7615 -20.7615 -20.3642 -20.3642 -20.3640 -20.3640 -20.2058 -20.2058 -20.2046 -20.2046 -20.1706 -20.1706 -20.1706 -20.1706 -20.1162 -20.1162 -20.1152 -20.1152 -20.0547 -20.0547 -20.0547 -20.0547 -20.0500 -20.0500 -20.0499 -20.0499 0.5882 0.5882 0.6146 0.6146 1.9410 1.9410 2.0223 2.0223 4.6929 4.6929 4.9362 4.9362 6.8295 6.8295 7.3946 7.3946 8.8703 8.8703 9.7827 9.7827 9.8146 9.8146 9.8162 9.8162 9.8190 9.8190 9.8206 9.8206 10.6403 10.6403 11.0013 11.0013 11.0057 11.0057 11.0062 11.0062 11.0106 11.0106 11.3562 11.3562 12.8401 12.8401 12.9928 12.9928 13.1199 13.1199 13.1292 13.1292 13.1405 13.1405 13.1497 13.1497 14.0732 14.0732 14.0768 14.0768 14.0958 14.0959 14.0995 14.0995 14.1883 14.1884 14.1925 14.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0547 ( 12503 PWs) bands (ev): -44.3100 -44.3100 -44.3099 -44.3099 -44.1892 -44.1892 -44.1892 -44.1892 -44.1798 -44.1798 -44.1798 -44.1798 -21.0091 -21.0091 -21.0088 -21.0088 -20.8234 -20.8234 -20.8228 -20.8228 -20.7620 -20.7620 -20.7616 -20.7616 -20.3642 -20.3642 -20.3641 -20.3641 -20.2055 -20.2055 -20.2049 -20.2049 -20.1706 -20.1706 -20.1706 -20.1706 -20.1160 -20.1160 -20.1154 -20.1154 -20.0547 -20.0547 -20.0547 -20.0547 -20.0499 -20.0499 -20.0499 -20.0499 0.5946 0.5946 0.6078 0.6078 1.9611 1.9611 2.0017 2.0017 4.7488 4.7488 4.8697 4.8697 6.9565 6.9565 7.2319 7.2319 9.0826 9.0826 9.5094 9.5094 9.8150 9.8150 9.8158 9.8158 9.8194 9.8194 9.8202 9.8202 10.8795 10.8795 11.0025 11.0025 11.0050 11.0050 11.0070 11.0070 11.0094 11.0094 11.2136 11.2136 12.8845 12.8845 12.9599 12.9599 13.1222 13.1222 13.1268 13.1268 13.1427 13.1427 13.1473 13.1473 14.0782 14.0782 14.0818 14.0818 14.0893 14.0893 14.0929 14.0929 14.2005 14.2006 14.2047 14.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 12513 PWs) bands (ev): -44.2999 -44.2999 -44.2999 -44.2999 -44.1806 -44.1806 -44.1806 -44.1806 -44.1727 -44.1727 -44.1727 -44.1727 -21.0082 -21.0082 -21.0079 -21.0079 -20.8440 -20.8440 -20.8431 -20.8431 -20.7884 -20.7884 -20.7879 -20.7879 -20.3795 -20.3795 -20.3793 -20.3793 -20.2450 -20.2450 -20.2443 -20.2443 -20.1866 -20.1866 -20.1861 -20.1861 -20.1444 -20.1444 -20.1434 -20.1434 -20.0901 -20.0901 -20.0901 -20.0901 -20.0827 -20.0827 -20.0826 -20.0826 0.9249 0.9249 0.9460 0.9460 2.1161 2.1161 2.1709 2.1709 5.0853 5.0853 5.2414 5.2414 7.2719 7.2719 7.7438 7.7438 8.6607 8.6607 9.3030 9.3030 9.7833 9.7833 9.9239 9.9239 9.9254 9.9254 10.0123 10.0123 10.0835 10.0835 10.2561 10.2561 10.9111 10.9111 10.9151 10.9151 11.0303 11.0303 11.3752 11.3752 12.5471 12.5471 12.5821 12.5821 12.8608 12.8608 13.2284 13.2284 13.3364 13.3364 13.3957 13.3957 13.4148 13.4148 13.6325 13.6325 13.9531 13.9531 13.9969 13.9969 14.1725 14.1725 14.3750 14.3759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.0547 ( 12506 PWs) bands (ev): -44.2999 -44.2999 -44.2999 -44.2999 -44.1806 -44.1806 -44.1806 -44.1806 -44.1727 -44.1727 -44.1727 -44.1727 -21.0081 -21.0081 -21.0079 -21.0079 -20.8438 -20.8438 -20.8433 -20.8433 -20.7883 -20.7883 -20.7880 -20.7880 -20.3795 -20.3795 -20.3794 -20.3794 -20.2448 -20.2448 -20.2445 -20.2445 -20.1865 -20.1865 -20.1863 -20.1863 -20.1441 -20.1441 -20.1437 -20.1437 -20.0901 -20.0901 -20.0901 -20.0901 -20.0827 -20.0827 -20.0826 -20.0826 0.9300 0.9300 0.9406 0.9406 2.1298 2.1298 2.1572 2.1572 5.1222 5.1222 5.2000 5.2000 7.3701 7.3701 7.5971 7.5971 8.8343 8.8343 9.1386 9.1386 9.8517 9.8517 9.9241 9.9241 9.9250 9.9250 9.9498 9.9498 10.1437 10.1437 10.2197 10.2197 10.9121 10.9121 10.9141 10.9141 11.1206 11.1206 11.2912 11.2912 12.5580 12.5580 12.5748 12.5748 12.9268 12.9268 13.0856 13.0856 13.3981 13.3981 13.4083 13.4083 13.4630 13.4630 13.5829 13.5829 13.9637 13.9637 13.9855 13.9855 14.2259 14.2259 14.3274 14.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 12478 PWs) bands (ev): -44.2770 -44.2770 -44.2770 -44.2770 -44.1613 -44.1613 -44.1612 -44.1612 -44.1568 -44.1568 -44.1568 -44.1568 -21.0207 -21.0207 -21.0206 -21.0206 -20.9013 -20.9013 -20.9009 -20.9009 -20.8568 -20.8568 -20.8564 -20.8564 -20.4083 -20.4083 -20.4082 -20.4082 -20.3225 -20.3225 -20.3222 -20.3222 -20.2416 -20.2416 -20.2413 -20.2413 -20.2198 -20.2198 -20.2196 -20.2196 -20.1486 -20.1486 -20.1484 -20.1484 -20.1182 -20.1182 -20.1179 -20.1179 1.7546 1.7546 1.7638 1.7638 2.4572 2.4572 2.4722 2.4722 6.1762 6.1762 6.2380 6.2380 8.0107 8.0107 8.2655 8.2655 8.6025 8.6025 8.7420 8.7420 8.8782 8.8782 9.2347 9.2347 9.8634 9.8634 9.9687 9.9687 9.9713 9.9713 10.0259 10.0259 10.7796 10.7796 10.7863 10.7863 11.1031 11.1031 11.2789 11.2789 11.6023 11.6023 11.7126 11.7126 12.3326 12.3326 12.4480 12.4480 13.5129 13.5129 13.7607 13.7607 14.0368 14.0368 14.0821 14.0821 14.1446 14.1446 14.3645 14.3646 14.4613 14.4613 14.4757 14.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9716 0.9716 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0547 ( 12472 PWs) bands (ev): -44.2770 -44.2770 -44.2770 -44.2770 -44.1612 -44.1612 -44.1612 -44.1612 -44.1568 -44.1568 -44.1568 -44.1568 -21.0207 -21.0207 -21.0206 -21.0206 -20.9012 -20.9012 -20.9010 -20.9010 -20.8567 -20.8567 -20.8565 -20.8565 -20.4083 -20.4083 -20.4082 -20.4082 -20.3224 -20.3224 -20.3223 -20.3223 -20.2415 -20.2415 -20.2414 -20.2414 -20.2198 -20.2198 -20.2197 -20.2197 -20.1485 -20.1485 -20.1484 -20.1484 -20.1182 -20.1182 -20.1180 -20.1180 1.7569 1.7569 1.7615 1.7615 2.4610 2.4610 2.4685 2.4685 6.1910 6.1910 6.2218 6.2218 8.0685 8.0685 8.1952 8.1952 8.6155 8.6155 8.6640 8.6640 9.0178 9.0178 9.1742 9.1742 9.9009 9.9009 9.9688 9.9688 9.9703 9.9703 9.9828 9.9828 10.7813 10.7813 10.7846 10.7846 11.1456 11.1456 11.2317 11.2317 11.6359 11.6359 11.6895 11.6895 12.3598 12.3598 12.4173 12.4173 13.5602 13.5602 13.6738 13.6738 14.0948 14.0948 14.1257 14.1257 14.1554 14.1554 14.3508 14.3508 14.3929 14.3929 14.4460 14.4460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8227 0.8227 0.0635 0.0635 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 12494 PWs) bands (ev): -44.2585 -44.2585 -44.2585 -44.2585 -44.1457 -44.1457 -44.1456 -44.1456 -44.1441 -44.1441 -44.1441 -44.1441 -21.0512 -21.0512 -21.0512 -21.0512 -20.9524 -20.9524 -20.9521 -20.9521 -20.9242 -20.9242 -20.9240 -20.9240 -20.4264 -20.4264 -20.4264 -20.4264 -20.3618 -20.3618 -20.3616 -20.3616 -20.3205 -20.3205 -20.3201 -20.3201 -20.2555 -20.2555 -20.2552 -20.2552 -20.1775 -20.1775 -20.1771 -20.1771 -20.1374 -20.1374 -20.1370 -20.1370 2.3862 2.3862 2.3883 2.3883 2.8515 2.8515 2.8553 2.8553 7.1005 7.1005 7.2739 7.2739 7.8342 7.8342 8.3738 8.3738 8.4628 8.4628 8.8231 8.8231 9.4107 9.4107 9.4428 9.4428 9.6720 9.6720 9.7256 9.7256 9.7887 9.7887 9.7937 9.7937 10.6631 10.6631 10.7732 10.7732 10.8159 10.8159 10.8285 10.8285 10.9834 10.9834 11.0391 11.0391 11.5115 11.5115 11.5427 11.5427 13.8145 13.8145 14.0476 14.0476 14.2052 14.2052 14.6139 14.6139 14.7055 14.7055 14.7716 14.7717 15.0163 15.0164 15.0582 15.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0547 ( 12505 PWs) bands (ev): -44.2585 -44.2585 -44.2585 -44.2585 -44.1457 -44.1457 -44.1457 -44.1457 -44.1441 -44.1441 -44.1441 -44.1441 -21.0512 -21.0512 -21.0512 -21.0512 -20.9523 -20.9523 -20.9522 -20.9522 -20.9242 -20.9242 -20.9240 -20.9240 -20.4264 -20.4264 -20.4264 -20.4264 -20.3618 -20.3618 -20.3616 -20.3616 -20.3204 -20.3204 -20.3202 -20.3202 -20.2555 -20.2555 -20.2553 -20.2553 -20.1774 -20.1774 -20.1772 -20.1772 -20.1373 -20.1373 -20.1371 -20.1371 2.3868 2.3868 2.3878 2.3878 2.8525 2.8525 2.8544 2.8544 7.1341 7.1341 7.2175 7.2175 7.9412 7.9412 8.1671 8.1671 8.6337 8.6337 8.7732 8.7732 9.4190 9.4190 9.4349 9.4349 9.6862 9.6862 9.7130 9.7130 9.7900 9.7900 9.7924 9.7924 10.6867 10.6867 10.7407 10.7407 10.8190 10.8190 10.8253 10.8253 11.0015 11.0015 11.0283 11.0283 11.5196 11.5196 11.5352 11.5352 13.8460 13.8460 13.9408 13.9408 14.3652 14.3652 14.5867 14.5868 14.6472 14.6472 14.7237 14.7237 15.0679 15.0717 15.0722 15.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2474-0.0000 ( 12474 PWs) bands (ev): -44.2834 -44.2834 -44.2834 -44.2834 -44.1666 -44.1666 -44.1666 -44.1666 -44.1612 -44.1612 -44.1612 -44.1612 -21.0141 -21.0141 -21.0139 -21.0139 -20.8826 -20.8826 -20.8821 -20.8821 -20.8351 -20.8351 -20.8347 -20.8347 -20.3990 -20.3990 -20.3989 -20.3989 -20.3052 -20.3052 -20.3048 -20.3048 -20.2182 -20.2182 -20.2176 -20.2176 -20.1990 -20.1990 -20.1986 -20.1986 -20.1378 -20.1378 -20.1376 -20.1376 -20.1186 -20.1186 -20.1183 -20.1183 1.5154 1.5154 1.5280 1.5280 2.3661 2.3661 2.3888 2.3888 5.8448 5.8448 5.8863 5.8863 8.0218 8.0218 8.2457 8.2457 8.5022 8.5022 8.9947 8.9947 9.0252 9.0252 9.4583 9.4583 9.9674 9.9674 9.9759 9.9759 10.0265 10.0265 10.0487 10.0487 10.2375 10.2375 10.5011 10.5011 11.2715 11.2715 11.3881 11.3881 12.0698 12.0698 12.5255 12.5255 12.6257 12.6257 12.7518 12.7518 12.8676 12.8676 13.4841 13.4841 13.5367 13.5367 13.8632 13.8632 13.8995 13.8995 14.1967 14.1967 14.2223 14.2223 14.3569 14.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2474 0.0547 ( 12467 PWs) bands (ev): -44.2834 -44.2834 -44.2834 -44.2834 -44.1666 -44.1666 -44.1666 -44.1666 -44.1612 -44.1612 -44.1612 -44.1612 -21.0140 -21.0140 -21.0139 -21.0139 -20.8825 -20.8825 -20.8822 -20.8822 -20.8350 -20.8350 -20.8348 -20.8348 -20.3990 -20.3990 -20.3989 -20.3989 -20.3051 -20.3051 -20.3049 -20.3049 -20.2182 -20.2182 -20.2176 -20.2176 -20.1990 -20.1990 -20.1986 -20.1986 -20.1378 -20.1378 -20.1377 -20.1377 -20.1185 -20.1185 -20.1184 -20.1184 1.5185 1.5185 1.5248 1.5248 2.3718 2.3718 2.3832 2.3832 5.8550 5.8550 5.8758 5.8758 8.0613 8.0613 8.1634 8.1634 8.6126 8.6126 8.8048 8.8048 9.2097 9.2097 9.3802 9.3802 9.9703 9.9703 9.9744 9.9744 10.0401 10.0401 10.0485 10.0485 10.2965 10.2965 10.4282 10.4282 11.3093 11.3093 11.3658 11.3658 12.1494 12.1494 12.3542 12.3542 12.6553 12.6553 12.7177 12.7177 13.0448 13.0448 13.2958 13.2958 13.6840 13.6840 13.8327 13.8327 13.9326 13.9326 14.0709 14.0709 14.3035 14.3035 14.3454 14.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8745 0.8745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124-0.0000 ( 12467 PWs) bands (ev): -44.2627 -44.2627 -44.2627 -44.2627 -44.1492 -44.1492 -44.1491 -44.1491 -44.1470 -44.1470 -44.1469 -44.1469 -21.0370 -21.0370 -21.0369 -21.0369 -20.9345 -20.9345 -20.9343 -20.9343 -20.9007 -20.9007 -20.9004 -20.9004 -20.4164 -20.4164 -20.4163 -20.4163 -20.3662 -20.3662 -20.3660 -20.3660 -20.2899 -20.2899 -20.2895 -20.2895 -20.2447 -20.2447 -20.2445 -20.2445 -20.1853 -20.1853 -20.1850 -20.1850 -20.1534 -20.1534 -20.1530 -20.1530 2.3276 2.3276 2.3307 2.3307 2.6558 2.6558 2.6598 2.6598 7.1512 7.1512 7.2484 7.2484 7.8787 7.8787 8.1170 8.1170 8.5211 8.5211 8.8242 8.8242 9.2356 9.2356 9.3941 9.3941 9.6048 9.6048 9.7766 9.7766 9.8328 9.8328 9.9006 9.9006 9.9178 9.9178 10.1248 10.1248 11.2220 11.2220 11.5750 11.5750 11.5807 11.5807 11.7056 11.7056 12.1004 12.1004 12.1471 12.1471 13.0796 13.0796 13.1455 13.1455 13.8043 13.8043 14.0523 14.0523 14.2463 14.2463 14.6199 14.6199 14.7802 14.7802 14.8443 14.8443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124 0.0547 ( 12469 PWs) bands (ev): -44.2627 -44.2627 -44.2627 -44.2627 -44.1491 -44.1491 -44.1491 -44.1491 -44.1469 -44.1469 -44.1469 -44.1469 -21.0370 -21.0370 -21.0369 -21.0369 -20.9345 -20.9345 -20.9343 -20.9343 -20.9006 -20.9006 -20.9005 -20.9005 -20.4164 -20.4164 -20.4164 -20.4164 -20.3662 -20.3662 -20.3660 -20.3660 -20.2899 -20.2899 -20.2895 -20.2895 -20.2447 -20.2447 -20.2445 -20.2445 -20.1853 -20.1853 -20.1850 -20.1850 -20.1533 -20.1533 -20.1531 -20.1531 2.3283 2.3283 2.3299 2.3299 2.6568 2.6568 2.6588 2.6588 7.1722 7.1722 7.2202 7.2202 7.9337 7.9337 8.0488 8.0488 8.5963 8.5963 8.7394 8.7394 9.2988 9.2988 9.3725 9.3725 9.6278 9.6278 9.7022 9.7022 9.8619 9.8619 9.8831 9.8831 9.9845 9.9845 10.0799 10.0799 11.2871 11.2871 11.4360 11.4360 11.6546 11.6546 11.6993 11.6993 12.1193 12.1193 12.1469 12.1469 13.0923 13.0923 13.1260 13.1260 13.8345 13.8345 13.9424 13.9424 14.3813 14.3813 14.5913 14.5913 14.7273 14.7273 14.9045 14.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 12484 PWs) bands (ev): -44.2533 -44.2533 -44.2533 -44.2533 -44.1414 -44.1414 -44.1413 -44.1413 -44.1406 -44.1406 -44.1406 -44.1406 -21.0542 -21.0542 -21.0542 -21.0542 -20.9553 -20.9553 -20.9550 -20.9550 -20.9344 -20.9344 -20.9341 -20.9341 -20.4312 -20.4312 -20.4311 -20.4311 -20.3783 -20.3783 -20.3781 -20.3781 -20.3267 -20.3267 -20.3263 -20.3263 -20.2614 -20.2614 -20.2612 -20.2612 -20.2037 -20.2037 -20.2033 -20.2033 -20.1673 -20.1673 -20.1669 -20.1669 2.5683 2.5683 2.5695 2.5695 2.9601 2.9601 2.9619 2.9619 7.3281 7.3281 7.3849 7.3849 8.4237 8.4237 8.5577 8.5577 9.1889 9.1889 9.2154 9.2154 9.3961 9.3961 9.4914 9.4914 9.5107 9.5107 9.5176 9.5176 9.6446 9.6446 9.7680 9.7680 9.8666 9.8666 9.9269 9.9269 10.2039 10.2039 10.5111 10.5111 11.4414 11.4414 11.6384 11.6384 11.7309 11.7309 11.9759 11.9759 12.9519 12.9519 13.3916 13.3916 14.1563 14.1563 14.2915 14.2915 14.6594 14.6594 14.8280 14.8280 15.0279 15.0279 15.1267 15.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0547 ( 12481 PWs) bands (ev): -44.2533 -44.2533 -44.2533 -44.2533 -44.1414 -44.1414 -44.1413 -44.1413 -44.1406 -44.1406 -44.1406 -44.1406 -21.0542 -21.0542 -21.0542 -21.0542 -20.9553 -20.9553 -20.9551 -20.9551 -20.9343 -20.9343 -20.9342 -20.9342 -20.4312 -20.4312 -20.4311 -20.4311 -20.3783 -20.3783 -20.3781 -20.3781 -20.3266 -20.3266 -20.3263 -20.3263 -20.2614 -20.2614 -20.2612 -20.2612 -20.2036 -20.2036 -20.2034 -20.2034 -20.1672 -20.1672 -20.1670 -20.1670 2.5686 2.5686 2.5692 2.5692 2.9606 2.9606 2.9615 2.9615 7.3414 7.3414 7.3697 7.3697 8.4571 8.4571 8.5240 8.5240 9.1953 9.1953 9.2088 9.2088 9.4083 9.4083 9.4442 9.4442 9.5420 9.5420 9.5802 9.5802 9.6119 9.6119 9.6945 9.6945 9.8940 9.8940 9.9274 9.9274 10.2904 10.2904 10.4410 10.4410 11.4761 11.4761 11.5606 11.5606 11.8177 11.8177 11.9255 11.9255 13.0550 13.0550 13.2703 13.2703 14.1858 14.1858 14.2530 14.2530 14.7814 14.7814 14.8563 14.8563 14.9784 14.9784 15.0425 15.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 12462 PWs) bands (ev): -44.2510 -44.2510 -44.2510 -44.2510 -44.1394 -44.1394 -44.1394 -44.1394 -44.1391 -44.1391 -44.1391 -44.1391 -21.0493 -21.0493 -21.0493 -21.0493 -20.9501 -20.9501 -20.9498 -20.9498 -20.9308 -20.9308 -20.9306 -20.9306 -20.4360 -20.4360 -20.4359 -20.4359 -20.3943 -20.3943 -20.3943 -20.3943 -20.3131 -20.3131 -20.3130 -20.3130 -20.2522 -20.2522 -20.2517 -20.2517 -20.2302 -20.2302 -20.2296 -20.2296 -20.2060 -20.2060 -20.2056 -20.2056 2.7953 2.7953 2.7957 2.7957 2.8422 2.8422 2.8427 2.8427 7.9127 7.9127 7.9272 7.9272 8.4475 8.4475 8.6414 8.6414 8.6983 8.6983 9.0152 9.0152 9.0708 9.0708 9.2524 9.2524 9.3296 9.3296 9.5356 9.5356 9.7597 9.7597 9.7730 9.7730 9.7852 9.7852 10.0065 10.0065 11.1463 11.1463 11.2080 11.2080 11.5438 11.5438 11.5590 11.5590 11.7336 11.7336 11.7506 11.7506 12.6993 12.6993 12.7252 12.7252 14.1483 14.1483 14.1685 14.1685 14.2115 14.2115 14.3192 14.3192 14.8836 14.8836 14.9325 14.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.0547 ( 12472 PWs) bands (ev): -44.2510 -44.2510 -44.2510 -44.2510 -44.1394 -44.1394 -44.1394 -44.1394 -44.1391 -44.1391 -44.1391 -44.1391 -21.0493 -21.0493 -21.0493 -21.0493 -20.9501 -20.9501 -20.9499 -20.9499 -20.9308 -20.9308 -20.9306 -20.9306 -20.4360 -20.4360 -20.4359 -20.4359 -20.3943 -20.3943 -20.3943 -20.3943 -20.3131 -20.3131 -20.3131 -20.3131 -20.2521 -20.2521 -20.2518 -20.2518 -20.2301 -20.2301 -20.2297 -20.2297 -20.2059 -20.2059 -20.2057 -20.2057 2.7954 2.7954 2.7956 2.7956 2.8423 2.8423 2.8425 2.8425 7.9162 7.9162 7.9234 7.9234 8.4755 8.4755 8.5527 8.5527 8.8038 8.8038 8.9291 8.9291 9.1365 9.1365 9.2082 9.2082 9.3833 9.3833 9.4758 9.4758 9.7483 9.7483 9.7634 9.7634 9.8712 9.8712 9.9690 9.9690 11.1537 11.1537 11.1845 11.1845 11.5462 11.5462 11.5568 11.5568 11.7517 11.7517 11.7621 11.7621 12.6879 12.6879 12.7051 12.7051 14.1753 14.1753 14.1960 14.1960 14.2462 14.2462 14.3684 14.3684 14.6646 14.6646 14.7876 14.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 12.3806 ev ! total energy = -752.73507244 Ry Harris-Foulkes estimate = -752.73507245 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -468.41868214 Ry hartree contribution = 269.29591110 Ry xc contribution = -109.69774175 Ry ewald contribution = -443.91436911 Ry smearing contrib. (-TS) = -0.00019055 Ry convergence has been achieved in 13 iterations Writing output data file Ti3AlC2.save init_run : 2.71s CPU 2.94s WALL ( 1 calls) electrons : 155.02s CPU 157.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 139.83s CPU 141.71s WALL ( 13 calls) sum_band : 13.50s CPU 13.62s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.50s CPU 1.54s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.51s WALL ( 432 calls) cegterg : 133.20s CPU 134.15s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.65s WALL ( 208 calls) addusdens : 0.59s CPU 0.61s WALL ( 13 calls) Called by *egterg: h_psi : 71.62s CPU 72.33s WALL ( 1442 calls) s_psi : 5.93s CPU 5.86s WALL ( 1442 calls) g_psi : 0.26s CPU 0.22s WALL ( 1218 calls) cdiaghg : 34.98s CPU 35.42s WALL ( 1426 calls) cegterg:over : 7.80s CPU 7.75s WALL ( 1218 calls) cegterg:upda : 7.51s CPU 7.47s WALL ( 1218 calls) cegterg:last : 2.76s CPU 2.78s WALL ( 238 calls) cdiaghg:chol : 2.14s CPU 2.18s WALL ( 1426 calls) cdiaghg:inve : 1.62s CPU 1.68s WALL ( 1426 calls) cdiaghg:para : 3.07s CPU 2.99s WALL ( 2852 calls) Called by h_psi: h_psi:vloc : 55.13s CPU 55.76s WALL ( 1442 calls) h_psi:vnl : 16.17s CPU 16.24s WALL ( 1442 calls) add_vuspsi : 8.31s CPU 8.40s WALL ( 1442 calls) General routines calbec : 10.26s CPU 10.24s WALL ( 1650 calls) fft : 0.12s CPU 0.15s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 60.50s CPU 61.05s WALL ( 341200 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 19.06s CPU 19.59s WALL ( 341726 calls) PWSCF : 2m42.08s CPU 2m48.53s WALL This run was terminated on: 16: 8:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=