Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:51 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 25 13 4 1613 612 100 Max 26 14 5 1626 632 108 Sum 925 499 151 58355 22371 3739 bravais-lattice index = 14 lattice parameter (alat) = 5.4651 a.u. unit-cell volume = 364.2964 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 5.465088 celldm(2)= 1.000000 celldm(3)= 2.577109 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 2.577109 ) 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 0.388032 ) PseudoPot. # 1 for Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 Tc 15.00 98.00000 Tc( 1.00) B 3.00 10.81100 B( 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 ) ( -1.2885546 ) 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 ) ( 1.2885546 ) 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 ) ( -1.2885546 ) 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 ) ( -1.2885546 ) 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 ) ( 1.2885546 ) 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 ) ( 1.2885546 ) 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 ) ( 1.2885546 ) 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 ) ( -1.2885546 ) 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 ) ( 1.2885546 ) 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 ) ( 1.2885546 ) 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 ) ( -1.2885546 ) 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 ) ( -1.2885546 ) 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 = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1293439), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1293439), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1293439), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1293439), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1293439), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1293439), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1293439), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1293439), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1293439), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1293439), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1293439), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1293439), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 58355 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 22371 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 184, 50) NL pseudopotentials 0.17 Mb ( 92, 124) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1622) G-vector shells 0.01 Mb ( 824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 184, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 41.99759, renormalised to 42.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 22.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.9 secs total energy = -353.22829304 Ry Harris-Foulkes estimate = -353.74928661 Ry estimated scf accuracy < 0.68258020 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.3 total cpu time spent up to now is 6.2 secs total energy = -352.94296857 Ry Harris-Foulkes estimate = -354.28034696 Ry estimated scf accuracy < 4.05713860 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.2 secs total energy = -353.60676276 Ry Harris-Foulkes estimate = -353.61377857 Ry estimated scf accuracy < 0.02548679 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-05, avg # of iterations = 2.7 total cpu time spent up to now is 9.9 secs total energy = -353.61074017 Ry Harris-Foulkes estimate = -353.61068637 Ry estimated scf accuracy < 0.00056564 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 3.7 total cpu time spent up to now is 12.1 secs total energy = -353.61115297 Ry Harris-Foulkes estimate = -353.61100286 Ry estimated scf accuracy < 0.00010737 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 2.8 total cpu time spent up to now is 14.1 secs total energy = -353.60999146 Ry Harris-Foulkes estimate = -353.61125995 Ry estimated scf accuracy < 0.00011433 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -353.60432670 Ry Harris-Foulkes estimate = -353.61033039 Ry estimated scf accuracy < 0.00007961 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 4.0 total cpu time spent up to now is 18.8 secs total energy = -353.60775364 Ry Harris-Foulkes estimate = -353.60710919 Ry estimated scf accuracy < 0.00000803 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 4.4 total cpu time spent up to now is 21.6 secs total energy = -353.60727167 Ry Harris-Foulkes estimate = -353.60910270 Ry estimated scf accuracy < 0.00008367 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 4.8 total cpu time spent up to now is 24.5 secs total energy = -353.61008368 Ry Harris-Foulkes estimate = -353.60955793 Ry estimated scf accuracy < 0.00000649 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.1 total cpu time spent up to now is 26.7 secs total energy = -353.60926242 Ry Harris-Foulkes estimate = -353.61015469 Ry estimated scf accuracy < 0.00000300 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 4.8 total cpu time spent up to now is 29.5 secs total energy = -353.60330145 Ry Harris-Foulkes estimate = -353.61006376 Ry estimated scf accuracy < 0.00002607 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 5.8 total cpu time spent up to now is 32.7 secs total energy = -353.60655110 Ry Harris-Foulkes estimate = -353.60863710 Ry estimated scf accuracy < 0.00012257 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 5.5 total cpu time spent up to now is 35.7 secs total energy = -353.60995829 Ry Harris-Foulkes estimate = -353.60943011 Ry estimated scf accuracy < 0.00000600 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 4.0 total cpu time spent up to now is 38.4 secs total energy = -353.61014056 Ry Harris-Foulkes estimate = -353.61013102 Ry estimated scf accuracy < 0.00000052 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.9 secs total energy = -353.61013636 Ry Harris-Foulkes estimate = -353.61014060 Ry estimated scf accuracy < 0.00000049 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 42.0 secs total energy = -353.61013810 Ry Harris-Foulkes estimate = -353.61013786 Ry estimated scf accuracy < 0.00000017 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 44.1 secs total energy = -353.61013933 Ry Harris-Foulkes estimate = -353.61013868 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 46.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2795 PWs) bands (ev): -49.7615 -49.7615 -49.7608 -49.7608 -23.7117 -23.7117 -23.7009 -23.7009 -20.9173 -20.9173 -20.8946 -20.8946 -20.5778 -20.5778 -20.5755 -20.5755 3.9320 3.9320 5.6539 5.6539 9.0510 9.0510 11.4218 11.4218 13.9479 13.9479 14.3278 14.3278 14.7563 14.7563 14.9296 14.9296 15.0180 15.0180 15.2137 15.2137 15.2319 15.2319 15.3109 15.3109 17.0652 17.0652 17.1866 17.1866 19.7447 19.7447 19.7687 19.7687 21.6635 21.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3442 0.3442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1293 ( 2806 PWs) bands (ev): -49.7613 -49.7613 -49.7610 -49.7610 -23.7090 -23.7090 -23.7037 -23.7037 -20.9116 -20.9116 -20.9003 -20.9003 -20.5773 -20.5773 -20.5762 -20.5762 4.2480 4.2480 5.0581 5.0581 9.8425 9.8425 10.9908 10.9908 13.9745 13.9745 14.1470 14.1470 14.7469 14.7469 14.8170 14.8170 14.9027 14.9027 14.9394 14.9394 15.8182 15.8182 15.8277 15.8277 16.6028 16.6028 16.6675 16.6675 20.3161 20.3161 20.3421 20.3421 21.3129 21.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2811 PWs) bands (ev): -49.7528 -49.7528 -49.7522 -49.7522 -23.7292 -23.7292 -23.7194 -23.7194 -20.9286 -20.9286 -20.9072 -20.9072 -20.6233 -20.6233 -20.6213 -20.6213 4.1795 4.1795 5.8106 5.8106 9.3950 9.3950 11.7045 11.7045 13.5581 13.5581 13.7948 13.7948 14.5364 14.5364 14.8059 14.8059 14.9196 14.9196 15.0638 15.0638 15.4301 15.4301 15.4869 15.4869 16.5977 16.5977 17.0228 17.0228 19.2164 19.2164 19.3751 19.3751 21.6373 21.6373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1293 ( 2799 PWs) bands (ev): -49.7527 -49.7527 -49.7523 -49.7523 -23.7267 -23.7267 -23.7218 -23.7218 -20.9232 -20.9232 -20.9126 -20.9126 -20.6228 -20.6228 -20.6218 -20.6218 4.4841 4.4841 5.2568 5.2568 10.1337 10.1337 11.2418 11.2418 13.7680 13.7680 13.9062 13.9062 14.4449 14.4449 14.6321 14.6321 14.9100 14.9100 14.9853 14.9853 15.5032 15.5032 15.7967 15.7967 16.0805 16.0805 16.5102 16.5102 19.9617 19.9617 20.0873 20.0873 21.1259 21.1259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2788 PWs) bands (ev): -49.7308 -49.7308 -49.7303 -49.7303 -23.7761 -23.7761 -23.7685 -23.7685 -20.9674 -20.9674 -20.9506 -20.9506 -20.7228 -20.7228 -20.7199 -20.7199 4.8957 4.8957 6.2785 6.2785 10.2531 10.2531 12.2313 12.2313 12.2800 12.2800 12.9379 12.9379 14.1293 14.1293 14.1893 14.1893 14.6024 14.6024 14.7988 14.7988 15.4977 15.4977 15.8843 15.8843 16.4298 16.4298 16.7290 16.7290 18.4578 18.4578 18.7910 18.7910 21.7437 21.7437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1293 ( 2784 PWs) bands (ev): -49.7307 -49.7307 -49.7304 -49.7304 -23.7741 -23.7741 -23.7703 -23.7703 -20.9632 -20.9632 -20.9548 -20.9548 -20.7221 -20.7221 -20.7206 -20.7206 5.1646 5.1646 5.8297 5.8297 10.7979 10.7979 11.5908 11.5908 13.0364 13.0364 13.2427 13.2427 13.8208 13.8208 14.1134 14.1134 14.4341 14.4341 14.9088 14.9088 15.0696 15.0696 15.2610 15.2610 16.4853 16.4853 16.6208 16.6208 19.4098 19.4098 19.6143 19.6143 20.9593 20.9593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2784 PWs) bands (ev): -49.7056 -49.7056 -49.7053 -49.7053 -23.8339 -23.8339 -23.8289 -23.8289 -21.0387 -21.0387 -21.0295 -21.0295 -20.7990 -20.7990 -20.7936 -20.7936 6.0106 6.0106 7.0486 7.0486 10.8579 10.8579 10.9617 10.9617 11.2907 11.2907 12.5187 12.5187 13.5323 13.5323 13.9147 13.9147 14.2010 14.2010 15.1027 15.1027 15.2260 15.2260 15.7955 15.7955 16.3996 16.3996 17.7387 17.7387 18.6374 18.6374 18.7611 18.7611 21.7254 21.7254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1293 ( 2773 PWs) bands (ev): -49.7055 -49.7055 -49.7053 -49.7053 -23.8326 -23.8326 -23.8301 -23.8301 -21.0364 -21.0364 -21.0318 -21.0318 -20.7977 -20.7977 -20.7949 -20.7949 6.2160 6.2160 6.7197 6.7197 10.7844 10.7844 11.1003 11.1003 11.9439 11.9439 12.5712 12.5712 13.2648 13.2648 13.7281 13.7281 13.8412 13.8412 14.7217 14.7217 15.1566 15.1566 15.4382 15.4382 17.3446 17.3446 17.6994 17.6994 19.2651 19.2651 19.3693 19.3693 20.7674 20.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2778 PWs) bands (ev): -49.6891 -49.6891 -49.6889 -49.6889 -23.8739 -23.8739 -23.8714 -23.8714 -21.0997 -21.0997 -21.0965 -21.0965 -20.8278 -20.8278 -20.8222 -20.8222 7.3599 7.3599 8.0890 8.0890 9.4416 9.4416 9.5558 9.5558 11.2583 11.2583 12.2758 12.2758 13.1618 13.1618 13.4390 13.4390 14.7556 14.7556 14.8071 14.8071 15.7526 15.7526 15.8961 15.8961 16.2004 16.2004 18.8685 18.8685 19.1436 19.1436 19.7494 19.7494 21.3197 21.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1293 ( 2789 PWs) bands (ev): -49.6890 -49.6890 -49.6889 -49.6889 -23.8734 -23.8734 -23.8720 -23.8720 -21.0990 -21.0990 -21.0973 -21.0973 -20.8264 -20.8264 -20.8236 -20.8236 7.4466 7.4466 7.8031 7.8031 9.4507 9.4507 9.9326 9.9326 11.5997 11.5997 12.2444 12.2444 12.9278 12.9278 13.4880 13.4880 13.5162 13.5162 14.4505 14.4505 15.7563 15.7563 16.3848 16.3848 17.8756 17.8756 18.8006 18.8006 19.2558 19.2558 19.9086 19.9086 20.4839 20.4839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2797 PWs) bands (ev): -49.7375 -49.7375 -49.7369 -49.7369 -23.7615 -23.7615 -23.7530 -23.7530 -20.9523 -20.9523 -20.9336 -20.9336 -20.6983 -20.6983 -20.6940 -20.6940 4.6617 4.6617 6.1231 6.1231 10.0112 10.0112 12.1640 12.1640 12.7113 12.7113 13.2786 13.2786 14.1466 14.1466 14.1754 14.1754 14.4667 14.4667 15.2779 15.2779 15.5718 15.5718 15.8647 15.8647 16.0147 16.0147 16.8926 16.8926 18.7222 18.7222 18.7940 18.7940 21.4821 21.4821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1293 ( 2793 PWs) bands (ev): -49.7373 -49.7373 -49.7370 -49.7370 -23.7595 -23.7595 -23.7550 -23.7550 -20.9476 -20.9476 -20.9382 -20.9382 -20.6980 -20.6980 -20.6943 -20.6943 4.9427 4.9427 5.6429 5.6429 10.6306 10.6306 11.5809 11.5809 13.3296 13.3296 13.5469 13.5469 14.0304 14.0304 14.1786 14.1786 14.5748 14.5748 14.6080 14.6080 15.2105 15.2105 15.5284 15.5284 16.2714 16.2714 16.4948 16.4948 19.5890 19.5890 19.6507 19.6507 20.8803 20.8803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2788 PWs) bands (ev): -49.7139 -49.7139 -49.7134 -49.7134 -23.8145 -23.8145 -23.8069 -23.8069 -21.0020 -21.0020 -20.9897 -20.9897 -20.7924 -20.7924 -20.7843 -20.7843 5.5808 5.5808 6.7445 6.7445 10.9164 10.9164 11.5826 11.5826 12.0490 12.0490 12.6377 12.6377 13.2408 13.2408 13.7304 13.7304 14.5064 14.5064 14.5894 14.5894 15.2566 15.2566 15.8482 15.8482 16.4876 16.4876 17.0156 17.0156 18.6453 18.6453 18.7322 18.7322 21.2901 21.2901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1293 ( 2783 PWs) bands (ev): -49.7137 -49.7137 -49.7135 -49.7135 -23.8134 -23.8134 -23.8079 -23.8079 -20.9989 -20.9989 -20.9927 -20.9927 -20.7920 -20.7920 -20.7848 -20.7848 5.8128 5.8128 6.3774 6.3774 11.1822 11.1822 11.4569 11.4569 12.5907 12.5907 12.8601 12.8601 13.3853 13.3853 13.6293 13.6293 13.9565 13.9565 14.3284 14.3284 14.7087 14.7087 15.2835 15.2835 17.0642 17.0642 17.3183 17.3183 19.2388 19.2388 19.4429 19.4429 20.5251 20.5251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2784 PWs) bands (ev): -49.6930 -49.6930 -49.6927 -49.6927 -23.8647 -23.8647 -23.8567 -23.8567 -21.0662 -21.0662 -21.0603 -21.0603 -20.8467 -20.8467 -20.8383 -20.8383 6.8455 6.8455 7.6614 7.6614 10.2378 10.2378 10.4677 10.4677 11.4057 11.4057 12.5043 12.5043 12.6700 12.6700 13.7848 13.7848 13.8695 13.8695 14.9237 14.9237 15.2185 15.2185 15.9366 15.9366 16.0353 16.0353 18.0991 18.0991 19.2234 19.2234 19.5565 19.5565 21.2146 21.2146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1293 ( 2789 PWs) bands (ev): -49.6929 -49.6929 -49.6928 -49.6928 -23.8645 -23.8645 -23.8570 -23.8570 -21.0652 -21.0652 -21.0613 -21.0613 -20.8460 -20.8460 -20.8391 -20.8391 6.9953 6.9953 7.3900 7.3900 10.2738 10.2738 10.6549 10.6549 11.8488 11.8488 12.3421 12.3421 12.9258 12.9258 13.2377 13.2377 13.6596 13.6596 14.2207 14.2207 15.2520 15.2520 15.5612 15.5612 17.4966 17.4966 18.4786 18.4786 19.3903 19.3903 19.7361 19.7361 20.3864 20.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2780 PWs) bands (ev): -49.6847 -49.6847 -49.6845 -49.6845 -23.8855 -23.8855 -23.8769 -23.8769 -21.0973 -21.0973 -21.0920 -21.0920 -20.8613 -20.8613 -20.8538 -20.8538 7.9334 7.9334 8.6980 8.6980 9.0224 9.0224 9.2312 9.2312 11.4444 11.4444 12.3872 12.3872 12.5066 12.5066 13.5052 13.5052 14.0122 14.0122 14.8177 14.8177 15.6777 15.6777 15.8138 15.8138 16.1053 16.1053 18.8952 18.8952 19.3519 19.3519 20.3944 20.3944 21.0295 21.0295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1293 ( 2793 PWs) bands (ev): -49.6847 -49.6847 -49.6846 -49.6846 -23.8855 -23.8855 -23.8770 -23.8770 -21.0972 -21.0972 -21.0921 -21.0921 -20.8606 -20.8606 -20.8546 -20.8546 7.9281 7.9281 8.2988 8.2988 9.1604 9.1604 9.7069 9.7069 11.7423 11.7423 12.1680 12.1680 12.7786 12.7786 13.0624 13.0624 13.5689 13.5689 14.0935 14.0935 15.5530 15.5530 16.1215 16.1215 17.6511 17.6511 19.1973 19.1973 19.2806 19.2806 20.0464 20.0464 20.4090 20.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2793 PWs) bands (ev): -49.6945 -49.6945 -49.6942 -49.6942 -23.8603 -23.8603 -23.8494 -23.8494 -21.0362 -21.0362 -21.0295 -21.0295 -20.8739 -20.8739 -20.8625 -20.8625 6.6631 6.6631 7.5193 7.5193 10.9286 10.9286 11.1553 11.1553 11.7679 11.7679 11.9373 11.9373 12.3454 12.3454 13.3666 13.3666 14.2740 14.2740 14.6275 14.6275 14.6565 14.6565 15.9035 15.9035 15.9437 15.9437 17.6703 17.6703 19.4336 19.4336 19.5341 19.5341 20.8418 20.8418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1293 ( 2791 PWs) bands (ev): -49.6945 -49.6945 -49.6943 -49.6943 -23.8600 -23.8600 -23.8496 -23.8496 -21.0350 -21.0350 -21.0308 -21.0308 -20.8734 -20.8734 -20.8630 -20.8630 6.8311 6.8311 7.2471 7.2471 11.0301 11.0301 11.1917 11.1917 11.7809 11.7809 12.3492 12.3492 12.7603 12.7603 13.0372 13.0372 13.8467 13.8467 14.0561 14.0561 14.7105 14.7105 14.9989 14.9989 17.1673 17.1673 18.3761 18.3761 19.4445 19.4445 19.7598 19.7598 20.3005 20.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6853 0.6853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2791 PWs) bands (ev): -49.6818 -49.6818 -49.6817 -49.6817 -23.8908 -23.8908 -23.8768 -23.8768 -21.0609 -21.0609 -21.0509 -21.0509 -20.9252 -20.9252 -20.9163 -20.9163 7.9949 7.9949 8.5846 8.5846 9.8680 9.8680 9.8905 9.8905 11.2585 11.2585 11.7828 11.7828 12.5173 12.5173 12.9632 12.9632 13.9289 13.9289 14.6802 14.6802 15.1439 15.1439 15.2685 15.2685 16.2541 16.2541 18.3943 18.3943 19.5118 19.5118 20.5886 20.5886 20.7004 20.7004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1293 ( 2786 PWs) bands (ev): -49.6818 -49.6818 -49.6817 -49.6817 -23.8908 -23.8908 -23.8768 -23.8768 -21.0609 -21.0609 -21.0509 -21.0509 -20.9246 -20.9246 -20.9168 -20.9168 8.0463 8.0463 8.3208 8.3208 9.9615 9.9615 10.2463 10.2463 11.3367 11.3367 11.6655 11.6655 12.6353 12.6353 12.9792 12.9792 13.7564 13.7564 13.9728 13.9728 14.9778 14.9778 15.2711 15.2711 17.1581 17.1581 18.8887 18.8887 19.2817 19.2817 19.8560 19.8560 20.9185 20.9185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8100 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2781 PWs) bands (ev): -49.6774 -49.6774 -49.6774 -49.6774 -23.9004 -23.9004 -23.8839 -23.8839 -21.0329 -21.0329 -21.0024 -21.0024 -20.9932 -20.9932 -20.9830 -20.9830 9.1486 9.1486 9.1793 9.1793 9.6927 9.6927 9.7098 9.7098 9.9804 9.9804 11.5251 11.5251 12.6354 12.6354 12.6751 12.6751 14.2910 14.2910 14.5951 14.5951 14.6313 14.6313 15.2015 15.2015 16.4734 16.4734 18.8171 18.8171 18.8570 18.8570 20.3916 20.3916 21.6605 21.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1293 ( 2775 PWs) bands (ev): -49.6774 -49.6774 -49.6774 -49.6774 -23.9004 -23.9004 -23.8838 -23.8838 -21.0332 -21.0332 -21.0022 -21.0022 -20.9931 -20.9931 -20.9829 -20.9829 8.8886 8.8886 8.9002 8.9002 10.0651 10.0651 10.1165 10.1165 10.2579 10.2579 10.9803 10.9803 12.8782 12.8782 12.9114 12.9114 13.9648 13.9648 13.9748 13.9748 14.7339 14.7339 15.1058 15.1058 17.0811 17.0811 18.8361 18.8361 19.2987 19.2987 19.3015 19.3015 21.6331 21.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1779 ev ! total energy = -353.61014026 Ry Harris-Foulkes estimate = -353.61013955 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.45527260 Ry hartree contribution = 63.75106440 Ry xc contribution = -53.48231861 Ry ewald contribution = -286.42344984 Ry smearing contrib. (-TS) = -0.00016361 Ry convergence has been achieved in 19 iterations Writing output data file TcB2.save init_run : 0.92s CPU 1.00s WALL ( 1 calls) electrons : 42.80s CPU 43.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.11s CPU 38.01s WALL ( 19 calls) sum_band : 4.78s CPU 4.88s WALL ( 19 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 20 calls) v_h : 0.00s CPU 0.01s WALL ( 20 calls) v_xc : 0.05s CPU 0.06s WALL ( 20 calls) newd : 0.80s CPU 0.82s WALL ( 20 calls) mix_rho : 0.06s CPU 0.05s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 936 calls) cegterg : 35.94s CPU 36.71s WALL ( 456 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.10s WALL ( 456 calls) addusdens : 0.49s CPU 0.49s WALL ( 19 calls) Called by *egterg: h_psi : 19.70s CPU 20.23s WALL ( 2110 calls) s_psi : 1.38s CPU 1.32s WALL ( 2110 calls) g_psi : 0.06s CPU 0.06s WALL ( 1630 calls) cdiaghg : 11.76s CPU 11.93s WALL ( 2086 calls) cegterg:over : 1.20s CPU 1.36s WALL ( 1630 calls) cegterg:upda : 0.98s CPU 0.95s WALL ( 1630 calls) cegterg:last : 0.50s CPU 0.52s WALL ( 565 calls) cdiaghg:chol : 0.74s CPU 0.69s WALL ( 2086 calls) cdiaghg:inve : 0.34s CPU 0.41s WALL ( 2086 calls) cdiaghg:para : 0.79s CPU 0.72s WALL ( 4172 calls) Called by h_psi: h_psi:vloc : 16.57s CPU 16.97s WALL ( 2110 calls) h_psi:vnl : 3.07s CPU 3.21s WALL ( 2110 calls) add_vuspsi : 1.52s CPU 1.56s WALL ( 2110 calls) General routines calbec : 1.93s CPU 2.03s WALL ( 2566 calls) fft : 0.12s CPU 0.13s WALL ( 604 calls) ffts : 0.02s CPU 0.02s WALL ( 156 calls) fftw : 17.71s CPU 18.15s WALL ( 357192 calls) interpolate : 0.06s CPU 0.05s WALL ( 156 calls) Parallel routines fft_scatter : 7.91s CPU 8.39s WALL ( 357952 calls) PWSCF : 45.82s CPU 47.81s WALL This run was terminated on: 13:44:39 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=