Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:37 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 42 11 2617 1654 242 Max 58 43 13 2626 1677 248 Sum 2065 1519 433 94281 59909 8851 bravais-lattice index = 14 lattice parameter (alat) = 8.3080 a.u. unit-cell volume = 619.7844 (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 = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.307991 celldm(2)= 1.000000 celldm(3)= 1.248021 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.248021 ) 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 0.801268 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6240106 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6240106 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6240106 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6240106 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6240106 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6240106 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6240106 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6240106 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6240106 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6240106 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6240106 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6240106 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1602537), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3205074), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1602537), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3205074), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1602537), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3205074), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1602537), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3205074), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1602537), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3205074), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1602537), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3205074), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1602537), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3205074), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1602537), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3205074), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 94281 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 59909 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 416, 60) NL pseudopotentials 0.65 Mb ( 208, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2619) G-vector shells 0.01 Mb ( 1213) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 416, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.77125, renormalised to 50.00000 Starting wfc are 52 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 total cpu time spent up to now is 12.9 secs total energy = -371.03537904 Ry Harris-Foulkes estimate = -371.72341378 Ry estimated scf accuracy < 0.92534085 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.3 secs total energy = -371.08736202 Ry Harris-Foulkes estimate = -372.11515505 Ry estimated scf accuracy < 2.44918744 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 5.2 total cpu time spent up to now is 23.9 secs total energy = -371.45474913 Ry Harris-Foulkes estimate = -371.68992548 Ry estimated scf accuracy < 0.85733810 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.2 total cpu time spent up to now is 27.5 secs total energy = -371.56763063 Ry Harris-Foulkes estimate = -371.56942612 Ry estimated scf accuracy < 0.00353897 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.08E-06, avg # of iterations = 14.3 total cpu time spent up to now is 37.6 secs total energy = -371.58055315 Ry Harris-Foulkes estimate = -371.58321580 Ry estimated scf accuracy < 0.00839548 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 4.5 total cpu time spent up to now is 42.5 secs total energy = -371.58145729 Ry Harris-Foulkes estimate = -371.58161338 Ry estimated scf accuracy < 0.00055227 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 5.3 total cpu time spent up to now is 47.3 secs total energy = -371.58153818 Ry Harris-Foulkes estimate = -371.58155555 Ry estimated scf accuracy < 0.00004975 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-08, avg # of iterations = 5.2 total cpu time spent up to now is 53.1 secs total energy = -371.58155662 Ry Harris-Foulkes estimate = -371.58156604 Ry estimated scf accuracy < 0.00002323 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 2.8 total cpu time spent up to now is 57.2 secs total energy = -371.58156059 Ry Harris-Foulkes estimate = -371.58156075 Ry estimated scf accuracy < 0.00000059 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 5.4 total cpu time spent up to now is 63.7 secs total energy = -371.58156112 Ry Harris-Foulkes estimate = -371.58156126 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -371.58156115 Ry Harris-Foulkes estimate = -371.58156116 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 4.7 total cpu time spent up to now is 72.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7451 PWs) bands (ev): -43.1040 -43.1040 -43.0265 -43.0265 -19.8379 -19.8379 -19.7819 -19.7819 -19.2435 -19.2435 -19.2029 -19.2029 -19.1714 -19.1714 -18.7378 -18.7378 4.1524 4.1524 7.2267 7.2267 8.4418 8.4418 8.8985 8.8985 8.9435 8.9435 9.1509 9.1509 9.6847 9.6847 9.7649 9.7649 9.8589 9.8589 10.1293 10.1293 10.5696 10.5696 11.3043 11.3043 12.1923 12.1923 12.2324 12.2324 12.5181 12.5181 13.5472 13.5472 14.3626 14.3626 14.7053 14.7053 15.5577 15.5577 15.6206 15.6206 16.4671 16.4671 16.5253 16.5253 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 0.1603 ( 7511 PWs) bands (ev): -43.0966 -43.0966 -43.0339 -43.0339 -19.8244 -19.8244 -19.7817 -19.7817 -19.2367 -19.2367 -19.1784 -19.1784 -19.1684 -19.1684 -18.7897 -18.7897 4.3813 4.3813 6.9218 6.9218 8.4560 8.4560 8.7897 8.7897 8.9090 8.9090 9.0473 9.0473 9.3400 9.3400 9.7350 9.7350 9.8590 9.8590 10.1661 10.1661 10.6253 10.6253 11.0342 11.0342 12.4645 12.4645 12.9628 12.9628 13.3306 13.3306 13.7130 13.7130 14.4611 14.4611 14.7796 14.7796 15.2902 15.2902 15.4052 15.4052 15.9230 15.9230 16.0717 16.0717 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 0.3205 ( 7464 PWs) bands (ev): -43.0774 -43.0774 -43.0534 -43.0534 -19.7995 -19.7995 -19.7848 -19.7848 -19.2187 -19.2187 -19.1965 -19.1965 -19.0659 -19.0659 -18.9196 -18.9196 5.0395 5.0395 6.0109 6.0109 8.5091 8.5091 8.6221 8.6221 8.8582 8.8582 8.8596 8.8596 9.3251 9.3251 9.5537 9.5537 10.2117 10.2117 10.2909 10.2909 10.4586 10.4586 10.6117 10.6117 13.3384 13.3384 13.8367 13.8367 14.0971 14.0971 14.4915 14.4915 14.5337 14.5337 14.6555 14.6555 14.8976 14.8976 15.0029 15.0029 15.3203 15.3203 15.3680 15.3680 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 0.2460 0.2460 0.0000 0.0000 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 ( 7467 PWs) bands (ev): -43.1039 -43.1039 -43.0265 -43.0265 -19.8381 -19.8381 -19.7826 -19.7826 -19.2446 -19.2446 -19.2028 -19.2028 -19.1721 -19.1721 -18.7380 -18.7380 4.3912 4.3912 7.2413 7.2413 8.5632 8.5632 8.8146 8.8146 8.9932 8.9932 9.2579 9.2579 9.6085 9.6085 9.7133 9.7133 9.7748 9.7748 10.3024 10.3024 10.7344 10.7344 11.3013 11.3013 11.5798 11.5798 12.3794 12.3794 12.9782 12.9782 13.4355 13.4355 13.9968 13.9968 14.3944 14.3944 15.2710 15.2710 15.5456 15.5456 16.3599 16.3599 16.4841 16.4841 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 0.9981 0.9981 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 0.1603 ( 7486 PWs) bands (ev): -43.0965 -43.0965 -43.0339 -43.0339 -19.8246 -19.8246 -19.7823 -19.7823 -19.2377 -19.2377 -19.1791 -19.1791 -19.1683 -19.1683 -18.7898 -18.7898 4.6150 4.6150 7.0189 7.0189 8.4853 8.4853 8.7268 8.7268 8.9234 8.9234 9.0058 9.0058 9.4883 9.4883 9.6942 9.6942 9.9009 9.9009 10.3169 10.3169 10.6901 10.6901 11.1982 11.1982 11.7928 11.7928 12.7518 12.7518 13.5972 13.5972 13.8615 13.8615 14.0393 14.0393 14.3743 14.3743 15.0679 15.0679 15.3731 15.3731 15.7926 15.7926 15.9334 15.9334 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 0.9582 0.9582 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 0.3205 ( 7490 PWs) bands (ev): -43.0773 -43.0773 -43.0534 -43.0534 -19.7999 -19.7999 -19.7854 -19.7854 -19.2197 -19.2197 -19.1973 -19.1973 -19.0658 -19.0658 -18.9196 -18.9196 5.2569 5.2569 6.1940 6.1940 8.4585 8.4585 8.5910 8.5910 8.8572 8.8572 8.8830 8.8830 9.4398 9.4398 9.5617 9.5617 10.2030 10.2030 10.4464 10.4464 10.4798 10.4798 10.7592 10.7592 12.6767 12.6767 13.5209 13.5209 13.5597 13.5597 14.1696 14.1696 14.2546 14.2546 14.6919 14.6919 14.9327 14.9327 15.1228 15.1228 15.2696 15.2696 15.3532 15.3532 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 0.0016 0.0016 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 ( 7470 PWs) bands (ev): -43.1037 -43.1037 -43.0264 -43.0264 -19.8384 -19.8384 -19.7841 -19.7841 -19.2470 -19.2470 -19.2026 -19.2026 -19.1735 -19.1735 -18.7383 -18.7383 5.0630 5.0630 7.2581 7.2581 8.6189 8.6189 8.7651 8.7651 9.0134 9.0134 9.3447 9.3447 9.4478 9.4478 9.8214 9.8214 9.9678 9.9678 10.4398 10.4398 10.6510 10.6510 10.9682 10.9682 12.1781 12.1781 12.4715 12.4715 12.6581 12.6581 13.2109 13.2109 13.2795 13.2795 13.8847 13.8847 14.5896 14.5896 15.4067 15.4067 15.4726 15.4726 15.7223 15.7223 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 = 0.0000 0.3299 0.1603 ( 7477 PWs) bands (ev): -43.0963 -43.0963 -43.0339 -43.0339 -19.8251 -19.8251 -19.7838 -19.7838 -19.2400 -19.2400 -19.1806 -19.1806 -19.1681 -19.1681 -18.7900 -18.7900 5.2722 5.2722 7.2338 7.2338 8.3466 8.3466 8.6304 8.6304 8.9757 8.9757 9.1592 9.1592 9.6808 9.6808 9.7865 9.7865 10.0212 10.0212 10.4653 10.4653 10.6855 10.6855 11.0041 11.0041 11.5930 11.5930 12.6507 12.6507 12.7400 12.7400 13.3158 13.3158 13.6942 13.6942 14.1710 14.1710 14.7367 14.7367 15.2744 15.2744 15.4240 15.4240 15.4406 15.4406 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3205 ( 7486 PWs) bands (ev): -43.0771 -43.0771 -43.0533 -43.0533 -19.8008 -19.8008 -19.7866 -19.7866 -19.2217 -19.2217 -19.1990 -19.1990 -19.0656 -19.0656 -18.9196 -18.9196 5.8656 5.8656 6.6967 6.6967 8.2160 8.2160 8.4761 8.4761 8.9832 8.9832 9.0593 9.0593 9.6314 9.6314 9.6533 9.6533 10.2421 10.2421 10.4893 10.4893 10.6564 10.6564 10.9809 10.9809 11.5729 11.5729 12.2347 12.2347 13.1786 13.1786 13.3971 13.3971 14.0729 14.0729 14.6388 14.6388 14.9377 14.9377 15.0340 15.0340 15.0711 15.0711 15.3276 15.3276 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 0.6596 0.6596 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 ( 7502 PWs) bands (ev): -43.1035 -43.1035 -43.0264 -43.0264 -19.8387 -19.8387 -19.7853 -19.7853 -19.2489 -19.2489 -19.2025 -19.2025 -19.1746 -19.1746 -18.7386 -18.7386 5.9665 5.9665 7.1075 7.1075 8.0796 8.0796 8.7931 8.7931 9.1315 9.1315 9.3856 9.3856 9.5654 9.5654 10.0357 10.0357 10.2292 10.2292 10.3706 10.3706 10.7253 10.7253 10.9041 10.9041 11.8721 11.8721 12.2952 12.2952 12.5250 12.5250 13.1383 13.1383 13.2675 13.2675 13.6573 13.6573 13.9289 13.9289 14.8881 14.8881 15.1048 15.1048 15.3178 15.3178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1603 ( 7491 PWs) bands (ev): -43.0962 -43.0962 -43.0338 -43.0338 -19.8255 -19.8255 -19.7849 -19.7849 -19.2418 -19.2418 -19.1819 -19.1819 -19.1678 -19.1678 -18.7902 -18.7902 6.1513 6.1513 7.2513 7.2513 7.9664 7.9664 8.6594 8.6594 9.1197 9.1197 9.3580 9.3580 9.6321 9.6321 9.9585 9.9585 10.1969 10.1969 10.3465 10.3465 10.5037 10.5037 10.9311 10.9311 11.6291 11.6291 12.2152 12.2152 12.4783 12.4783 12.6887 12.6887 13.5198 13.5198 14.2612 14.2612 14.4979 14.4979 14.8485 14.8485 15.1110 15.1110 15.1974 15.1975 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 = 0.0000 0.4949 0.3205 ( 7493 PWs) bands (ev): -43.0770 -43.0770 -43.0532 -43.0532 -19.8015 -19.8015 -19.7876 -19.7876 -19.2234 -19.2234 -19.2004 -19.2004 -19.0655 -19.0655 -18.9196 -18.9196 6.6582 6.6582 7.2722 7.2722 7.8825 7.8825 8.3303 8.3303 9.1512 9.1512 9.2708 9.2708 9.6616 9.6616 9.7587 9.7587 10.1266 10.1266 10.2538 10.2538 10.5716 10.5716 10.8011 10.8011 11.4085 11.4085 11.6348 11.6348 12.7321 12.7321 12.8462 12.8462 14.0652 14.0652 14.6066 14.6066 14.7966 14.7966 14.9001 14.9001 15.0556 15.0556 15.1677 15.1677 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 0.7735 0.7735 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 ( 7496 PWs) bands (ev): -43.1037 -43.1037 -43.0264 -43.0264 -19.8383 -19.8383 -19.7837 -19.7837 -19.2463 -19.2463 -19.2027 -19.2027 -19.1731 -19.1731 -18.7382 -18.7382 4.8470 4.8470 7.2688 7.2688 8.6768 8.6768 8.7231 8.7231 9.0257 9.0257 9.3545 9.3545 9.4601 9.4601 9.7668 9.7668 9.9053 9.9053 10.4723 10.4723 10.6651 10.6651 10.9804 10.9804 12.0205 12.0205 12.2950 12.2950 12.8794 12.8794 13.1651 13.1651 13.6844 13.6844 13.9825 13.9825 14.7877 14.7877 15.4476 15.4476 15.5326 15.5326 16.0494 16.0494 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1603 ( 7478 PWs) bands (ev): -43.0964 -43.0964 -43.0339 -43.0339 -19.8250 -19.8250 -19.7834 -19.7834 -19.2394 -19.2394 -19.1802 -19.1802 -19.1681 -19.1681 -18.7899 -18.7899 5.0612 5.0612 7.1856 7.1856 8.4094 8.4094 8.6541 8.6541 8.9265 8.9265 9.1318 9.1318 9.6150 9.6150 9.7875 9.7875 9.9498 9.9498 10.4788 10.4788 10.7218 10.7218 11.1305 11.1305 11.5052 11.5052 12.5618 12.5618 12.9451 12.9451 13.7064 13.7064 13.8753 13.8753 14.2013 14.2013 14.5869 14.5869 15.3163 15.3163 15.5002 15.5002 15.7021 15.7021 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3205 ( 7488 PWs) bands (ev): -43.0772 -43.0772 -43.0533 -43.0533 -19.8006 -19.8006 -19.7863 -19.7863 -19.2212 -19.2212 -19.1985 -19.1985 -19.0657 -19.0657 -18.9196 -18.9196 5.6717 5.6717 6.5418 6.5418 8.2929 8.2929 8.5328 8.5328 8.8757 8.8757 9.0576 9.0576 9.5482 9.5482 9.6490 9.6490 10.2060 10.2060 10.4814 10.4814 10.6473 10.6473 10.9708 10.9708 11.8186 11.8186 12.5287 12.5287 13.2328 13.2328 13.7623 13.7623 14.1420 14.1420 14.6154 14.6154 14.6762 14.6762 15.0808 15.0808 15.3167 15.3167 15.3637 15.3637 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 0.0119 0.0119 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 ( 7487 PWs) bands (ev): -43.1035 -43.1035 -43.0264 -43.0264 -19.8386 -19.8386 -19.7851 -19.7851 -19.2485 -19.2485 -19.2025 -19.2025 -19.1744 -19.1744 -18.7385 -18.7385 5.6511 5.6511 7.2252 7.2252 8.4452 8.4452 8.7690 8.7690 9.0245 9.0245 9.3321 9.3321 9.4817 9.4817 9.9770 9.9770 10.1415 10.1415 10.4353 10.4353 10.6701 10.6701 11.0130 11.0130 11.6937 11.6937 12.3062 12.3062 12.7186 12.7186 12.9317 12.9317 13.4344 13.4344 13.6990 13.6990 14.1020 14.1020 14.8332 14.8332 15.3099 15.3099 15.4278 15.4278 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 0.1856 0.1856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1603 ( 7491 PWs) bands (ev): -43.0962 -43.0962 -43.0338 -43.0338 -19.8254 -19.8254 -19.7847 -19.7847 -19.2414 -19.2414 -19.1816 -19.1816 -19.1679 -19.1679 -18.7901 -18.7901 5.8484 5.8484 7.3273 7.3273 8.2419 8.2419 8.6022 8.6022 9.0034 9.0034 9.2987 9.2987 9.6133 9.6133 9.9190 9.9190 10.1024 10.1024 10.4188 10.4188 10.6397 10.6397 10.9692 10.9692 11.6247 11.6247 11.9971 11.9971 12.4070 12.4070 13.1887 13.1887 13.6411 13.6411 14.1910 14.1910 14.2885 14.2885 15.0376 15.0376 15.1162 15.1162 15.4054 15.4054 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3205 ( 7492 PWs) bands (ev): -43.0770 -43.0770 -43.0532 -43.0532 -19.8014 -19.8014 -19.7874 -19.7874 -19.2230 -19.2230 -19.2001 -19.2001 -19.0655 -19.0655 -18.9196 -18.9196 6.4014 6.4014 7.1321 7.1321 8.0460 8.0460 8.4078 8.4078 8.9969 8.9969 9.2304 9.2304 9.6531 9.6531 9.7818 9.7818 10.0725 10.0725 10.3797 10.3797 10.7222 10.7222 11.0043 11.0043 11.2714 11.2714 11.6027 11.6027 12.7990 12.7990 13.1354 13.1354 14.0867 14.0867 14.4744 14.4744 14.6239 14.6239 14.8174 14.8174 15.2668 15.2668 15.3440 15.3440 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 0.4113 0.4113 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 ( 7494 PWs) bands (ev): -43.1034 -43.1034 -43.0264 -43.0264 -19.8387 -19.8387 -19.7857 -19.7857 -19.2494 -19.2494 -19.2024 -19.2024 -19.1750 -19.1750 -18.7386 -18.7386 6.3225 6.3225 6.9784 6.9784 8.1341 8.1341 8.8033 8.8033 9.1333 9.1333 9.4152 9.4152 9.6061 9.6061 9.9352 9.9352 10.1901 10.1901 10.3009 10.3009 10.7823 10.7823 11.0164 11.0164 11.4819 11.4819 12.2017 12.2017 12.4574 12.4574 13.3271 13.3271 13.4350 13.4350 13.5442 13.5442 13.6179 13.6179 14.7170 14.7170 14.9772 14.9772 15.5978 15.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1603 ( 7501 PWs) bands (ev): -43.0962 -43.0962 -43.0338 -43.0338 -19.8256 -19.8256 -19.7852 -19.7852 -19.2423 -19.2423 -19.1822 -19.1822 -19.1678 -19.1678 -18.7902 -18.7902 6.5006 6.5006 7.1543 7.1543 8.0508 8.0508 8.7206 8.7206 9.1018 9.1018 9.3579 9.3579 9.6273 9.6273 9.8059 9.8059 10.0847 10.0847 10.3325 10.3325 10.6077 10.6077 11.0346 11.0346 11.4375 11.4375 11.9518 11.9518 12.3491 12.3491 12.8491 12.8491 13.5816 13.5816 14.1571 14.1571 14.2362 14.2362 14.7452 14.7452 15.0000 15.0000 15.4651 15.4651 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3205 ( 7507 PWs) bands (ev): -43.0770 -43.0770 -43.0532 -43.0532 -19.8017 -19.8017 -19.7878 -19.7878 -19.2238 -19.2238 -19.2008 -19.2008 -19.0654 -19.0654 -18.9196 -18.9196 6.9827 6.9827 7.4859 7.4859 7.8187 7.8187 8.3320 8.3320 9.1030 9.1030 9.3240 9.3240 9.5288 9.5288 9.6063 9.6063 9.9804 9.9804 10.2571 10.2571 10.6211 10.6211 10.9871 10.9871 11.2796 11.2796 11.5118 11.5118 12.5718 12.5718 12.7746 12.7746 14.2222 14.2222 14.3773 14.3773 14.5785 14.5785 14.8167 14.8167 15.1681 15.1681 15.3739 15.3739 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 = 0.2857 0.4949-0.0000 ( 7510 PWs) bands (ev): -43.1034 -43.1034 -43.0264 -43.0264 -19.8388 -19.8388 -19.7858 -19.7858 -19.2496 -19.2496 -19.2024 -19.2024 -19.1751 -19.1751 -18.7387 -18.7387 6.3874 6.3874 6.9988 6.9988 8.6167 8.6167 8.7162 8.7162 8.9595 8.9595 9.2888 9.2888 9.5768 9.5768 9.8256 9.8256 10.2213 10.2213 10.3102 10.3102 10.8153 10.8153 11.0388 11.0388 11.1858 11.1858 12.1942 12.1942 12.4946 12.4946 13.1015 13.1015 13.4461 13.4461 13.5921 13.5921 13.8447 13.8447 14.5568 14.5568 14.8802 14.8802 15.8311 15.8311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1603 ( 7494 PWs) bands (ev): -43.0961 -43.0961 -43.0338 -43.0338 -19.8257 -19.8257 -19.7854 -19.7854 -19.2426 -19.2426 -19.1823 -19.1823 -19.1678 -19.1678 -18.7902 -18.7902 6.5749 6.5749 7.1728 7.1728 8.5084 8.5084 8.6407 8.6407 8.9289 8.9289 9.2141 9.2141 9.5414 9.5414 9.7459 9.7459 10.0518 10.0518 10.3849 10.3849 10.7338 10.7338 10.9943 10.9943 11.3958 11.3958 11.7890 11.7890 12.0689 12.0689 13.3620 13.3620 13.6316 13.6316 13.9202 13.9202 14.0181 14.0181 14.7813 14.7813 14.8679 14.8679 15.6826 15.6826 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 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3205 ( 7482 PWs) bands (ev): -43.0770 -43.0770 -43.0532 -43.0532 -19.8019 -19.8019 -19.7879 -19.7879 -19.2241 -19.2241 -19.2010 -19.2010 -19.0654 -19.0654 -18.9196 -18.9196 7.0913 7.0913 7.5630 7.5630 7.9908 7.9908 8.3518 8.3518 8.9602 8.9602 9.2208 9.2208 9.4096 9.4096 9.5752 9.5752 9.9556 9.9556 10.2696 10.2696 10.8288 10.8288 11.0127 11.0127 11.2463 11.2463 11.3761 11.3761 12.3412 12.3412 12.9588 12.9588 14.0934 14.0934 14.3868 14.3868 14.5566 14.5566 14.7152 14.7152 15.0751 15.0751 15.4659 15.4659 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 0.3001 0.3001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0819 ev ! total energy = -371.58156117 Ry Harris-Foulkes estimate = -371.58156117 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -75.35024961 Ry hartree contribution = 70.63527317 Ry xc contribution = -81.48764428 Ry ewald contribution = -285.37854165 Ry smearing contrib. (-TS) = -0.00039880 Ry convergence has been achieved in 12 iterations Writing output data file TiAlPt.save init_run : 1.34s CPU 1.44s WALL ( 1 calls) electrons : 68.10s CPU 69.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.05s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.17s CPU 59.95s WALL ( 12 calls) sum_band : 7.47s CPU 7.55s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.39s CPU 1.44s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 600 calls) cegterg : 55.60s CPU 56.27s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.28s WALL ( 288 calls) addusdens : 0.87s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 32.53s CPU 33.14s WALL ( 1876 calls) s_psi : 2.38s CPU 2.34s WALL ( 1876 calls) g_psi : 0.13s CPU 0.10s WALL ( 1564 calls) cdiaghg : 14.16s CPU 14.27s WALL ( 1852 calls) cegterg:over : 2.39s CPU 2.38s WALL ( 1564 calls) cegterg:upda : 2.38s CPU 2.35s WALL ( 1564 calls) cegterg:last : 0.74s CPU 0.81s WALL ( 337 calls) cdiaghg:chol : 0.82s CPU 0.84s WALL ( 1852 calls) cdiaghg:inve : 0.47s CPU 0.54s WALL ( 1852 calls) cdiaghg:para : 0.98s CPU 0.91s WALL ( 3704 calls) Called by h_psi: h_psi:vloc : 26.47s CPU 26.98s WALL ( 1876 calls) h_psi:vnl : 5.90s CPU 6.01s WALL ( 1876 calls) add_vuspsi : 3.06s CPU 3.19s WALL ( 1876 calls) General routines calbec : 3.60s CPU 3.61s WALL ( 2164 calls) fft : 0.14s CPU 0.14s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 28.44s CPU 29.03s WALL ( 264288 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 10.40s CPU 10.55s WALL ( 264775 calls) PWSCF : 1m12.98s CPU 1m15.51s WALL This run was terminated on: 19:40:53 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=