Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21:32 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 28 28 8 1268 1268 196 Max 29 29 9 1277 1277 201 Sum 1039 1039 301 45911 45911 7103 bravais-lattice index = 14 lattice parameter (alat) = 6.8881 a.u. unit-cell volume = 474.3428 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.888051 celldm(2)= 1.000000 celldm(3)= 1.675995 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 1.675995 ) 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 0.596661 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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 ) ( 0.8379973 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1491652), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2983303), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1491652), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2983303), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1491652), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2983303), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1491652), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2983303), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1491652), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2983303), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1491652), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2983303), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1491652), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2983303), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1491652), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2983303), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1491652), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2983303), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1491652), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2983303), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 45911 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 336, 42) NL pseudopotentials 0.25 Mb ( 168, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1277) G-vector shells 0.00 Mb ( 585) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 336, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 96, 2, 42) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 33.77567, renormalised to 34.00000 Starting wfc are 16 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 22.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 5.2 total cpu time spent up to now is 9.8 secs total energy = -271.81884660 Ry Harris-Foulkes estimate = -271.98759229 Ry estimated scf accuracy < 0.23363948 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 5.0 total cpu time spent up to now is 13.7 secs total energy = -271.77391572 Ry Harris-Foulkes estimate = -272.08757804 Ry estimated scf accuracy < 0.82962684 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.4 secs total energy = -271.93562478 Ry Harris-Foulkes estimate = -271.93860382 Ry estimated scf accuracy < 0.00987604 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 6.1 total cpu time spent up to now is 19.4 secs total energy = -271.93690266 Ry Harris-Foulkes estimate = -271.93710092 Ry estimated scf accuracy < 0.00057627 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 4.8 total cpu time spent up to now is 22.7 secs total energy = -271.93718114 Ry Harris-Foulkes estimate = -271.93721238 Ry estimated scf accuracy < 0.00010417 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.5 total cpu time spent up to now is 24.8 secs total energy = -271.93718377 Ry Harris-Foulkes estimate = -271.93718969 Ry estimated scf accuracy < 0.00001305 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27.6 secs total energy = -271.93718952 Ry Harris-Foulkes estimate = -271.93719025 Ry estimated scf accuracy < 0.00000315 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-09, avg # of iterations = 1.6 total cpu time spent up to now is 29.4 secs total energy = -271.93718926 Ry Harris-Foulkes estimate = -271.93718966 Ry estimated scf accuracy < 0.00000110 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 3.1 total cpu time spent up to now is 31.9 secs total energy = -271.93718958 Ry Harris-Foulkes estimate = -271.93718959 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.9 total cpu time spent up to now is 34.1 secs total energy = -271.93718958 Ry Harris-Foulkes estimate = -271.93718958 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 36.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5709 PWs) bands (ev): -45.7914 -45.7914 -45.7677 -45.7677 -22.4999 -22.4999 -22.4614 -22.4614 -21.8781 -21.8781 -21.8508 -21.8508 -21.8445 -21.8445 -21.6607 -21.6607 -1.2501 -1.2501 0.7761 0.7761 5.5339 5.5339 8.7600 8.7600 8.8633 8.8633 10.2272 10.2272 11.4228 11.4228 11.4253 11.4253 11.4801 11.4801 11.5061 11.5061 12.0817 12.0817 12.4948 12.4948 12.6422 12.6422 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 0.9988 0.9988 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1492 ( 5733 PWs) bands (ev): -45.7880 -45.7880 -45.7712 -45.7712 -22.4919 -22.4919 -22.4650 -22.4650 -21.8741 -21.8741 -21.8548 -21.8548 -21.8206 -21.8206 -21.6903 -21.6903 -1.0369 -1.0369 0.3377 0.3377 6.2962 6.2962 8.9775 8.9775 9.0793 9.0793 9.6563 9.6563 10.5995 10.5995 10.6747 10.6747 11.5816 11.5816 11.5835 11.5835 12.0138 12.0138 12.4651 12.4651 12.4881 12.4881 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 0.3187 0.3187 0.2891 0.2891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2983 ( 5684 PWs) bands (ev): -45.7796 -45.7796 -45.7796 -45.7796 -22.4762 -22.4762 -22.4762 -22.4762 -21.8645 -21.8645 -21.8645 -21.8645 -21.7582 -21.7582 -21.7582 -21.7582 -0.4445 -0.4445 -0.4445 -0.4445 7.9786 7.9786 7.9786 7.9786 9.6136 9.6136 9.6136 9.6136 9.7090 9.7090 9.7090 9.7090 11.9954 11.9954 11.9954 11.9954 12.0008 12.0008 12.0008 12.0008 12.6109 12.6109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5709 PWs) bands (ev): -45.7907 -45.7907 -45.7670 -45.7670 -22.5026 -22.5026 -22.4662 -22.4662 -21.8847 -21.8847 -21.8567 -21.8567 -21.8442 -21.8442 -21.6610 -21.6610 -1.0521 -1.0521 0.8100 0.8100 5.7808 5.7808 8.5651 8.5651 8.8608 8.8608 9.9721 9.9721 10.5435 10.5435 10.6866 10.6866 10.9068 10.9068 11.6416 11.6416 12.4837 12.4837 12.5935 12.5935 12.9886 12.9887 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1492 ( 5720 PWs) bands (ev): -45.7872 -45.7872 -45.7705 -45.7705 -22.4950 -22.4950 -22.4695 -22.4695 -21.8806 -21.8806 -21.8606 -21.8606 -21.8204 -21.8204 -21.6905 -21.6905 -0.8502 -0.8502 0.4227 0.4227 6.4340 6.4340 8.7849 8.7849 9.0645 9.0645 9.3732 9.3732 9.8929 9.8929 10.4488 10.4488 11.2905 11.2905 11.6509 11.6509 12.2128 12.2128 12.4995 12.4995 12.9579 12.9579 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2983 ( 5712 PWs) bands (ev): -45.7788 -45.7788 -45.7788 -45.7788 -22.4801 -22.4801 -22.4801 -22.4801 -21.8706 -21.8706 -21.8706 -21.8706 -21.7582 -21.7582 -21.7582 -21.7582 -0.2942 -0.2942 -0.2942 -0.2942 7.8627 7.8627 7.8627 7.8627 9.3705 9.3705 9.3705 9.3705 9.6443 9.6443 9.6443 9.6443 11.7908 11.7908 11.7908 11.7908 12.0075 12.0075 12.0075 12.0075 12.9830 12.9830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5713 PWs) bands (ev): -45.7888 -45.7888 -45.7653 -45.7653 -22.5094 -22.5094 -22.4781 -22.4781 -21.9005 -21.9005 -21.8713 -21.8713 -21.8425 -21.8425 -21.6615 -21.6615 -0.5026 -0.5026 0.8903 0.8903 6.4681 6.4681 7.8741 7.8741 8.5617 8.5617 8.8888 8.8888 9.5632 9.5632 10.3579 10.3579 10.4142 10.4142 12.0368 12.0368 12.4180 12.4180 12.7162 12.7162 13.0042 13.0042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1492 ( 5738 PWs) bands (ev): -45.7854 -45.7854 -45.7687 -45.7687 -22.5026 -22.5026 -22.4807 -22.4807 -21.8961 -21.8961 -21.8750 -21.8750 -21.8193 -21.8193 -21.6906 -21.6906 -0.3363 -0.3363 0.6337 0.6337 6.7211 6.7211 7.9519 7.9519 8.4533 8.4533 9.0628 9.0628 9.4722 9.4722 10.1006 10.1006 10.7977 10.7977 11.9576 11.9576 11.9927 11.9927 12.5538 12.5538 13.1414 13.1414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2983 ( 5732 PWs) bands (ev): -45.7771 -45.7771 -45.7771 -45.7771 -22.4896 -22.4896 -22.4896 -22.4896 -21.8854 -21.8854 -21.8854 -21.8854 -21.7578 -21.7578 -21.7578 -21.7578 0.1064 0.1064 0.1064 0.1064 7.3182 7.3182 7.3182 7.3182 9.1059 9.1059 9.1059 9.1059 9.5383 9.5383 9.5383 9.5383 11.3581 11.3581 11.3581 11.3581 12.1733 12.1733 12.1733 12.1733 13.3961 13.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5741 PWs) bands (ev): -45.7870 -45.7870 -45.7636 -45.7636 -22.5166 -22.5166 -22.4902 -22.4902 -21.9161 -21.9161 -21.8857 -21.8857 -21.8406 -21.8406 -21.6617 -21.6617 0.2283 0.2283 0.9453 0.9453 6.5153 6.5153 7.3943 7.3943 7.9366 7.9366 8.7851 8.7851 8.8820 8.8820 10.2029 10.2029 10.2359 10.2359 12.1771 12.1771 12.4599 12.4599 12.9025 12.9026 12.9566 12.9567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1492 ( 5747 PWs) bands (ev): -45.7835 -45.7835 -45.7670 -45.7670 -22.5107 -22.5107 -22.4923 -22.4923 -21.9114 -21.9114 -21.8894 -21.8894 -21.8179 -21.8179 -21.6905 -21.6905 0.3311 0.3311 0.8391 0.8391 6.4541 6.4541 6.9891 6.9891 8.4408 8.4408 8.9386 8.9386 9.0304 9.0304 9.9431 9.9431 10.5060 10.5060 11.8411 11.8411 12.4414 12.4414 12.7563 12.7563 13.0956 13.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2983 ( 5724 PWs) bands (ev): -45.7753 -45.7753 -45.7753 -45.7753 -22.4995 -22.4995 -22.4995 -22.4995 -21.9001 -21.9001 -21.9001 -21.9001 -21.7570 -21.7570 -21.7570 -21.7570 0.5832 0.5832 0.5832 0.5832 6.5673 6.5673 6.5673 6.5673 8.9809 8.9809 8.9809 8.9809 9.3963 9.3963 9.3963 9.3963 11.1720 11.1720 11.1720 11.1720 12.5696 12.5696 12.5696 12.5696 13.2799 13.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5762 PWs) bands (ev): -45.7862 -45.7862 -45.7629 -45.7629 -22.5197 -22.5197 -22.4953 -22.4953 -21.9225 -21.9225 -21.8916 -21.8916 -21.8398 -21.8398 -21.6617 -21.6617 0.7220 0.7220 0.8596 0.8596 5.8481 5.8481 7.7819 7.7819 7.9986 7.9986 8.5219 8.5219 8.7174 8.7174 10.0648 10.0648 10.2720 10.2720 12.0269 12.0270 12.5983 12.5983 12.7250 12.7250 13.0102 13.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1492 ( 5730 PWs) bands (ev): -45.7828 -45.7828 -45.7663 -45.7663 -22.5141 -22.5141 -22.4971 -22.4971 -21.9177 -21.9177 -21.8953 -21.8953 -21.8172 -21.8172 -21.6904 -21.6904 0.7543 0.7543 0.8512 0.8512 5.9114 5.9114 6.9024 6.9024 8.6507 8.6507 8.7326 8.7326 8.8917 8.8917 9.9209 9.9209 10.4178 10.4178 11.8418 11.8418 12.7629 12.7629 12.8723 12.8723 13.0678 13.0678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2983 ( 5744 PWs) bands (ev): -45.7745 -45.7745 -45.7745 -45.7745 -22.5037 -22.5037 -22.5037 -22.5037 -21.9061 -21.9061 -21.9061 -21.9061 -21.7566 -21.7566 -21.7566 -21.7566 0.8148 0.8148 0.8148 0.8148 6.2163 6.2163 6.2163 6.2163 8.9025 8.9025 8.9025 8.9025 9.3301 9.3301 9.3301 9.3301 11.2058 11.2058 11.2058 11.2058 12.8532 12.8532 12.8532 12.8532 13.2179 13.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5726 PWs) bands (ev): -45.7893 -45.7893 -45.7658 -45.7658 -22.5074 -22.5074 -22.4745 -22.4745 -21.8959 -21.8959 -21.8668 -21.8668 -21.8433 -21.8433 -21.6614 -21.6614 -0.6773 -0.6773 0.8682 0.8682 6.2497 6.2497 8.2134 8.2134 8.7242 8.7242 9.1325 9.1325 9.7906 9.7906 10.0017 10.0017 10.7067 10.7067 11.9295 11.9295 12.4925 12.4925 12.7231 12.7231 12.9854 12.9854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1492 ( 5724 PWs) bands (ev): -45.7859 -45.7859 -45.7692 -45.7692 -22.5003 -22.5003 -22.4774 -22.4774 -21.8916 -21.8916 -21.8707 -21.8707 -21.8198 -21.8198 -21.6906 -21.6906 -0.4989 -0.4989 0.5714 0.5714 6.6589 6.6589 8.4564 8.4564 8.5078 8.5078 9.0624 9.0624 9.6006 9.6006 9.8771 9.8771 11.2255 11.2255 11.7034 11.7034 12.1244 12.1244 12.4481 12.4481 13.1807 13.1807 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2983 ( 5738 PWs) bands (ev): -45.7776 -45.7776 -45.7776 -45.7776 -22.4869 -22.4869 -22.4867 -22.4867 -21.8812 -21.8812 -21.8809 -21.8809 -21.7580 -21.7580 -21.7579 -21.7579 -0.0183 -0.0183 -0.0174 -0.0174 7.5407 7.5407 7.5431 7.5431 9.1107 9.1107 9.1674 9.1674 9.4754 9.4754 9.5393 9.5393 11.6140 11.6140 11.6313 11.6313 11.9612 11.9612 11.9716 11.9716 13.4134 13.4141 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 0.0416 0.0416 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5734 PWs) bands (ev): -45.7875 -45.7875 -45.7641 -45.7641 -22.5144 -22.5144 -22.4864 -22.4864 -21.9117 -21.9117 -21.8808 -21.8808 -21.8420 -21.8420 -21.6617 -21.6617 -0.0274 -0.0274 0.9450 0.9450 7.0666 7.0666 7.2968 7.2968 7.8922 7.8922 8.7543 8.7543 9.0705 9.0705 9.4582 9.4582 10.9069 10.9069 12.3220 12.3220 12.4001 12.4001 12.9206 12.9206 12.9261 12.9261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1492 ( 5728 PWs) bands (ev): -45.7841 -45.7841 -45.7675 -45.7675 -22.5082 -22.5082 -22.4887 -22.4887 -21.9070 -21.9070 -21.8848 -21.8848 -21.8188 -21.8188 -21.6907 -21.6907 0.1010 0.1010 0.7862 0.7862 6.8409 6.8409 7.2850 7.2850 8.2915 8.2915 8.8977 8.8977 9.1353 9.1353 9.3980 9.3980 11.1144 11.1144 11.8863 11.8863 12.2119 12.2119 12.5816 12.5816 13.1080 13.1080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2983 ( 5728 PWs) bands (ev): -45.7758 -45.7758 -45.7758 -45.7758 -22.4967 -22.4967 -22.4962 -22.4962 -21.8961 -21.8961 -21.8954 -21.8954 -21.7575 -21.7575 -21.7574 -21.7574 0.4272 0.4272 0.4298 0.4298 6.9398 6.9398 6.9424 6.9424 8.9187 8.9187 8.9585 8.9585 9.2041 9.2041 9.2644 9.2644 11.3951 11.3951 11.4037 11.4037 12.2808 12.2808 12.2840 12.2840 13.3935 13.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5749 PWs) bands (ev): -45.7862 -45.7862 -45.7629 -45.7629 -22.5195 -22.5195 -22.4950 -22.4950 -21.9227 -21.9227 -21.8906 -21.8906 -21.8410 -21.8410 -21.6619 -21.6619 0.6274 0.6274 0.9441 0.9441 6.1694 6.1694 7.5925 7.5925 7.9216 7.9216 8.5875 8.5875 8.7477 8.7477 9.0485 9.0485 11.1397 11.1397 12.1455 12.1455 12.6747 12.6748 12.7146 12.7146 12.9390 12.9392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1492 ( 5737 PWs) bands (ev): -45.7828 -45.7828 -45.7663 -45.7663 -22.5138 -22.5138 -22.4968 -22.4968 -21.9178 -21.9178 -21.8947 -21.8947 -21.8179 -21.8179 -21.6907 -21.6907 0.6815 0.6815 0.9064 0.9064 6.2089 6.2089 6.9732 6.9732 8.4047 8.4047 8.7071 8.7071 8.9225 8.9225 9.0601 9.0601 11.1261 11.1261 11.8833 11.8833 12.5879 12.5879 12.9248 12.9248 12.9551 12.9551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2983 ( 5736 PWs) bands (ev): -45.7745 -45.7745 -45.7745 -45.7745 -22.5037 -22.5037 -22.5030 -22.5030 -21.9066 -21.9066 -21.9056 -21.9056 -21.7570 -21.7570 -21.7569 -21.7569 0.7999 0.7999 0.8042 0.8042 6.4334 6.4334 6.4391 6.4391 8.7600 8.7600 8.8080 8.8080 8.9955 8.9955 9.0176 9.0176 11.3955 11.3955 11.3993 11.3993 12.7687 12.7687 12.7741 12.7741 13.1252 13.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5728 PWs) bands (ev): -45.7862 -45.7862 -45.7629 -45.7629 -22.5193 -22.5193 -22.4946 -22.4946 -21.9229 -21.9229 -21.8896 -21.8896 -21.8423 -21.8423 -21.6621 -21.6621 0.5680 0.5680 0.9936 0.9936 6.7627 6.7627 7.3101 7.3101 7.8403 7.8403 8.0029 8.0029 8.6508 8.6508 9.1831 9.1831 11.4607 11.4607 12.3269 12.3269 12.6094 12.6096 12.7168 12.7168 12.8479 12.8481 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1492 ( 5740 PWs) bands (ev): -45.7828 -45.7828 -45.7663 -45.7663 -22.5136 -22.5136 -22.4964 -22.4964 -21.9180 -21.9180 -21.8942 -21.8942 -21.8187 -21.8187 -21.6909 -21.6909 0.6342 0.6342 0.9362 0.9362 6.7469 6.7469 6.9512 6.9512 8.0315 8.0315 8.3428 8.3428 8.8017 8.8017 9.0330 9.0330 11.5418 11.5418 11.9282 11.9282 12.3280 12.3280 12.9005 12.9005 13.0209 13.0209 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 0.8974 0.8974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2983 ( 5718 PWs) bands (ev): -45.7745 -45.7745 -45.7745 -45.7745 -22.5036 -22.5036 -22.5026 -22.5026 -21.9067 -21.9067 -21.9053 -21.9053 -21.7575 -21.7575 -21.7572 -21.7572 0.7865 0.7865 0.7925 0.7925 6.7286 6.7286 6.7441 6.7441 8.3401 8.3401 8.3927 8.3927 8.9321 8.9321 8.9425 8.9425 11.5767 11.5767 11.5785 11.5785 12.6716 12.6716 12.6716 12.6716 13.0595 13.0595 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 0.4024 0.4024 0.3701 0.3701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5730 PWs) bands (ev): -45.7857 -45.7857 -45.7624 -45.7624 -22.5213 -22.5213 -22.4979 -22.4979 -21.9276 -21.9276 -21.8931 -21.8931 -21.8426 -21.8426 -21.6623 -21.6623 0.9370 0.9370 0.9459 0.9459 6.4107 6.4107 7.2476 7.2476 7.5421 7.5421 8.3506 8.3506 8.4145 8.4145 9.1506 9.1506 11.8170 11.8170 12.3242 12.3242 12.5267 12.5267 12.6187 12.6188 12.6639 12.6639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1492 ( 5730 PWs) bands (ev): -45.7822 -45.7822 -45.7658 -45.7658 -22.5159 -22.5159 -22.4996 -22.4996 -21.9225 -21.9225 -21.8980 -21.8980 -21.8188 -21.8188 -21.6910 -21.6910 0.9432 0.9432 0.9517 0.9517 6.5223 6.5223 7.0227 7.0227 7.5537 7.5537 8.5164 8.5164 8.6451 8.6451 8.8409 8.8409 11.7585 11.7585 11.9891 11.9891 12.4070 12.4070 12.8168 12.8168 13.1487 13.1492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2983 ( 5710 PWs) bands (ev): -45.7740 -45.7740 -45.7740 -45.7740 -22.5064 -22.5064 -22.5052 -22.5052 -21.9111 -21.9111 -21.9094 -21.9094 -21.7575 -21.7575 -21.7572 -21.7572 0.9496 0.9496 0.9575 0.9575 6.7092 6.7092 6.7405 6.7405 7.9423 7.9423 8.0302 8.0302 8.8288 8.8288 8.8558 8.8558 11.7013 11.7013 11.7023 11.7023 12.7157 12.7158 12.7283 12.7284 13.1583 13.1592 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5713 ev ! total energy = -271.93718958 Ry Harris-Foulkes estimate = -271.93718958 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.84442539 Ry hartree contribution = 60.47987897 Ry xc contribution = -51.89965715 Ry ewald contribution = -182.67285800 Ry smearing contrib. (-TS) = -0.00012802 Ry convergence has been achieved in 11 iterations Writing output data file TiAs.save init_run : 0.70s CPU 0.77s WALL ( 1 calls) electrons : 34.37s CPU 35.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.64s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 30.89s CPU 31.55s WALL ( 12 calls) sum_band : 3.18s CPU 3.25s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.25s CPU 0.25s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 750 calls) cegterg : 29.58s CPU 30.04s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.06s WALL ( 360 calls) addusdens : 0.03s CPU 0.04s WALL ( 12 calls) Called by *egterg: h_psi : 17.60s CPU 18.15s WALL ( 1923 calls) s_psi : 0.44s CPU 0.46s WALL ( 1923 calls) g_psi : 0.05s CPU 0.06s WALL ( 1533 calls) cdiaghg : 8.82s CPU 8.48s WALL ( 1863 calls) cegterg:over : 1.03s CPU 1.07s WALL ( 1533 calls) cegterg:upda : 0.97s CPU 1.07s WALL ( 1533 calls) cegterg:last : 0.29s CPU 0.36s WALL ( 390 calls) cdiaghg:chol : 0.42s CPU 0.49s WALL ( 1863 calls) cdiaghg:inve : 0.28s CPU 0.25s WALL ( 1863 calls) cdiaghg:para : 0.40s CPU 0.49s WALL ( 3726 calls) Called by h_psi: h_psi:vloc : 15.51s CPU 16.08s WALL ( 1923 calls) h_psi:vnl : 2.02s CPU 1.99s WALL ( 1923 calls) add_vuspsi : 0.96s CPU 0.96s WALL ( 1923 calls) General routines calbec : 1.32s CPU 1.29s WALL ( 2283 calls) fft : 0.06s CPU 0.05s WALL ( 230 calls) fftw : 17.26s CPU 17.84s WALL ( 210488 calls) Parallel routines fft_scatter : 6.65s CPU 6.93s WALL ( 210718 calls) PWSCF : 36.81s CPU 38.54s WALL This run was terminated on: 13:22:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=