Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:14 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 17 14 4 537 420 70 Max 18 15 5 547 437 77 Sum 613 517 163 19487 15417 2611 bravais-lattice index = 14 lattice parameter (alat) = 6.4969 a.u. unit-cell volume = 378.4085 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 6.496878 celldm(2)= 1.000000 celldm(3)= 1.593368 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 1.593368 ) 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 0.627601 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Tl 13.00 204.38330 Tl( 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 ) ( -0.7966841 ) 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 ) ( 0.7966841 ) 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 ) ( -0.7966841 ) 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 ) ( -0.7966841 ) 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 ) ( 0.7966841 ) 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 ) ( 0.7966841 ) 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 ) ( 0.7966841 ) 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 ) ( -0.7966841 ) 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 ) ( 0.7966841 ) 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 ) ( 0.7966841 ) 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 ) ( -0.7966841 ) 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 ) ( -0.7966841 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1255203), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2510405), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1255203), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2510405), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1255203), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2510405), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1255203), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2510405), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1255203), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2510405), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1255203), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2510405), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1255203), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2510405), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1255203), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2510405), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1255203), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2510405), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1255203), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2510405), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1255203), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2510405), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1255203), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2510405), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 19487 G-vectors FFT dimensions: ( 32, 32, 48) Smooth grid: 15417 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 124, 34) NL pseudopotentials 0.06 Mb ( 62, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 545) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 124, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 25.99603, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 12.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 4.8 total cpu time spent up to now is 5.8 secs total energy = -232.94223970 Ry Harris-Foulkes estimate = -232.94724048 Ry estimated scf accuracy < 0.00902443 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -232.94412542 Ry Harris-Foulkes estimate = -232.94483814 Ry estimated scf accuracy < 0.00118978 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -232.94440644 Ry Harris-Foulkes estimate = -232.94441196 Ry estimated scf accuracy < 0.00005554 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -232.94441238 Ry Harris-Foulkes estimate = -232.94441220 Ry estimated scf accuracy < 0.00000032 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.3 total cpu time spent up to now is 12.1 secs total energy = -232.94441277 Ry Harris-Foulkes estimate = -232.94441291 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1913 PWs) bands (ev): -1.7870 -1.7870 -1.7821 -1.7821 -1.7708 -1.7708 -1.7226 -1.7226 0.2989 0.2989 0.3466 0.3466 0.3549 0.3549 0.3649 0.3649 0.4225 0.4225 0.7411 0.7411 0.8249 0.8249 5.9718 5.9718 7.9641 7.9641 18.0600 18.0600 19.3237 19.3237 19.7797 19.7797 21.7813 21.7815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1255 ( 1906 PWs) bands (ev): -1.7837 -1.7837 -1.7755 -1.7755 -1.7725 -1.7725 -1.7238 -1.7238 0.2643 0.2643 0.2840 0.2840 0.3990 0.3990 0.4291 0.4291 0.4546 0.4546 0.7125 0.7125 1.0499 1.0499 4.5880 4.5880 9.7736 9.7736 18.2329 18.2329 18.5390 18.5390 19.9723 19.9723 20.8219 20.8220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2510 ( 1900 PWs) bands (ev): -1.7835 -1.7835 -1.7783 -1.7783 -1.7512 -1.7512 -1.7317 -1.7317 0.2349 0.2349 0.2373 0.2373 0.4477 0.4477 0.4609 0.4609 0.5371 0.5371 0.6356 0.6356 1.7629 1.7629 2.9635 2.9635 12.6541 12.6541 15.8269 15.8269 18.7283 18.7283 19.4959 19.4959 20.4995 20.4996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1888 PWs) bands (ev): -1.7850 -1.7850 -1.7708 -1.7708 -1.7634 -1.7634 -1.7110 -1.7110 0.2920 0.2920 0.3349 0.3349 0.3709 0.3709 0.3824 0.3824 0.4562 0.4562 0.7117 0.7117 1.0678 1.0678 6.1158 6.1158 8.2717 8.2717 16.4595 16.4595 17.7593 17.7593 19.3473 19.3473 20.6691 20.6691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1255 ( 1916 PWs) bands (ev): -1.7809 -1.7809 -1.7680 -1.7680 -1.7636 -1.7636 -1.7126 -1.7126 0.2699 0.2699 0.2981 0.2981 0.3988 0.3988 0.4262 0.4262 0.4789 0.4789 0.6832 0.6832 1.2984 1.2984 4.8011 4.8011 9.9975 9.9975 16.6639 16.6639 17.6706 17.6706 18.9547 18.9547 20.0848 20.0848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2510 ( 1920 PWs) bands (ev): -1.7783 -1.7783 -1.7731 -1.7731 -1.7432 -1.7432 -1.7222 -1.7222 0.2515 0.2515 0.2598 0.2598 0.4476 0.4476 0.4652 0.4652 0.5253 0.5253 0.6083 0.6083 2.0133 2.0133 3.2048 3.2048 12.7941 12.7941 15.7710 15.7710 17.3307 17.3307 18.2814 18.2814 19.2847 19.2847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1916 PWs) bands (ev): -1.7834 -1.7834 -1.7576 -1.7576 -1.7468 -1.7468 -1.6898 -1.6898 0.2857 0.2857 0.3381 0.3381 0.3651 0.3651 0.4201 0.4201 0.5297 0.5297 0.6871 0.6871 1.8128 1.8128 6.5598 6.5598 9.1286 9.1286 13.4407 13.4407 16.1200 16.1200 17.4270 17.4270 19.4918 19.4918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1255 ( 1917 PWs) bands (ev): -1.7796 -1.7796 -1.7613 -1.7613 -1.7425 -1.7425 -1.6924 -1.6924 0.2681 0.2681 0.3293 0.3293 0.3970 0.3970 0.4314 0.4314 0.5310 0.5310 0.6728 0.6728 2.0430 2.0430 5.4245 5.4245 10.5710 10.5710 13.7580 13.7580 15.8048 15.8048 17.1669 17.1669 19.2134 19.2134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2510 ( 1933 PWs) bands (ev): -1.7741 -1.7741 -1.7677 -1.7677 -1.7264 -1.7264 -1.7050 -1.7050 0.2775 0.2775 0.3073 0.3073 0.4087 0.4087 0.4368 0.4368 0.5693 0.5693 0.6296 0.6296 2.7483 2.7483 3.9106 3.9106 12.7820 12.7820 14.4329 14.4329 15.0150 15.0150 17.0990 17.0990 17.8520 17.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1918 PWs) bands (ev): -1.7843 -1.7843 -1.7628 -1.7628 -1.7287 -1.7287 -1.6869 -1.6869 0.2891 0.2891 0.3217 0.3217 0.3995 0.3995 0.4192 0.4192 0.5806 0.5806 0.7673 0.7673 3.0454 3.0454 7.1931 7.1931 10.1889 10.1889 10.9788 10.9788 14.1101 14.1101 15.6927 15.6927 17.2324 17.2324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1255 ( 1927 PWs) bands (ev): -1.7811 -1.7811 -1.7658 -1.7658 -1.7296 -1.7296 -1.6876 -1.6876 0.2660 0.2660 0.3310 0.3310 0.3943 0.3943 0.4472 0.4472 0.5740 0.5740 0.7670 0.7670 3.2700 3.2700 6.3887 6.3887 10.1707 10.1707 12.3522 12.3522 13.3672 13.3672 15.8556 15.8556 17.9404 17.9404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2510 ( 1936 PWs) bands (ev): -1.7764 -1.7764 -1.7702 -1.7702 -1.7195 -1.7195 -1.7004 -1.7004 0.2786 0.2786 0.3272 0.3272 0.3777 0.3777 0.4147 0.4147 0.6499 0.6499 0.7330 0.7330 3.9490 3.9490 5.0488 5.0488 10.8074 10.8074 11.9066 11.9066 14.8881 14.8881 16.5839 16.5839 17.2812 17.2812 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 0.3549 0.3549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1924 PWs) bands (ev): -1.7872 -1.7872 -1.7696 -1.7696 -1.7192 -1.7192 -1.7005 -1.7005 0.2635 0.2635 0.3483 0.3483 0.3963 0.3963 0.4279 0.4279 0.6264 0.6264 0.8477 0.8477 4.6495 4.6495 6.7631 6.7631 9.9259 9.9259 11.4774 11.4774 12.3528 12.3528 14.9325 14.9325 15.2909 15.2909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1255 ( 1934 PWs) bands (ev): -1.7842 -1.7842 -1.7715 -1.7715 -1.7294 -1.7294 -1.6938 -1.6938 0.2449 0.2449 0.3491 0.3491 0.3724 0.3724 0.4725 0.4725 0.6241 0.6241 0.8470 0.8470 4.8593 4.8593 6.8197 6.8197 8.9232 8.9232 10.9426 10.9426 13.4820 13.4820 15.2674 15.2674 16.3428 16.3428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2510 ( 1937 PWs) bands (ev): -1.7805 -1.7805 -1.7739 -1.7739 -1.7235 -1.7235 -1.7058 -1.7058 0.2509 0.2509 0.3053 0.3053 0.3916 0.3916 0.4429 0.4429 0.7115 0.7115 0.8083 0.8083 5.4767 5.4767 6.3701 6.3701 8.6402 8.6402 9.5988 9.5988 15.4289 15.4289 16.3638 16.3638 16.9702 16.9703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1907 PWs) bands (ev): -1.7815 -1.7815 -1.7584 -1.7584 -1.7505 -1.7505 -1.6969 -1.6969 0.2741 0.2741 0.3366 0.3366 0.3746 0.3746 0.4217 0.4217 0.5087 0.5087 0.6761 0.6761 1.5659 1.5659 6.4114 6.4114 8.8545 8.8545 14.6878 14.6878 15.5935 15.5935 18.6457 18.6457 19.9409 19.9409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1255 ( 1922 PWs) bands (ev): -1.7781 -1.7781 -1.7599 -1.7599 -1.7477 -1.7477 -1.6989 -1.6989 0.2607 0.2607 0.3282 0.3282 0.3770 0.3770 0.4636 0.4636 0.5147 0.5147 0.6517 0.6517 1.7966 1.7966 5.2191 5.2191 10.4083 10.4083 14.9496 14.9496 15.6835 15.6835 17.7747 17.7747 19.1646 19.1646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2510 ( 1927 PWs) bands (ev): -1.7739 -1.7739 -1.7659 -1.7659 -1.7305 -1.7305 -1.7098 -1.7098 0.2608 0.2608 0.2997 0.2997 0.4043 0.4043 0.5078 0.5078 0.5224 0.5224 0.6006 0.6006 2.5056 2.5056 3.6778 3.6778 12.9345 12.9345 15.1316 15.1316 15.7560 15.7560 16.8840 16.8841 17.8630 17.8633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1929 PWs) bands (ev): -1.7776 -1.7776 -1.7515 -1.7515 -1.7311 -1.7311 -1.6908 -1.6908 0.2601 0.2601 0.3425 0.3425 0.3773 0.3773 0.4514 0.4514 0.5787 0.5787 0.6903 0.6903 2.5584 2.5584 6.9834 6.9834 9.8888 9.8888 12.1338 12.1338 13.9385 13.9385 16.4960 16.4960 18.1891 18.1891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1255 ( 1926 PWs) bands (ev): -1.7755 -1.7755 -1.7551 -1.7551 -1.7285 -1.7285 -1.6918 -1.6918 0.2574 0.2574 0.3192 0.3192 0.3932 0.3932 0.4844 0.4844 0.5597 0.5597 0.6882 0.6882 2.7854 2.7854 6.0213 6.0213 10.8181 10.8181 12.7361 12.7361 13.9409 13.9409 15.7196 15.7196 17.7077 17.7077 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 0.2002 0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2510 ( 1933 PWs) bands (ev): -1.7715 -1.7715 -1.7628 -1.7628 -1.7166 -1.7166 -1.7000 -1.7000 0.2719 0.2719 0.3092 0.3092 0.3806 0.3806 0.4738 0.4738 0.5971 0.5971 0.6689 0.6689 3.4750 3.4750 4.6010 4.6010 12.0058 12.0058 13.1194 13.1194 14.6152 14.6152 15.7420 15.7420 16.5257 16.5257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1940 PWs) bands (ev): -1.7744 -1.7744 -1.7573 -1.7573 -1.7183 -1.7183 -1.6968 -1.6968 0.2629 0.2629 0.3300 0.3300 0.3957 0.3957 0.4593 0.4593 0.6080 0.6080 0.7838 0.7838 3.9878 3.9878 7.3159 7.3159 10.0423 10.0423 11.3767 11.3767 12.7229 12.7229 14.4843 14.4843 16.1404 16.1404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1255 ( 1938 PWs) bands (ev): -1.7740 -1.7740 -1.7596 -1.7596 -1.7221 -1.7221 -1.6924 -1.6924 0.2551 0.2551 0.3133 0.3133 0.3956 0.3956 0.5005 0.5005 0.5891 0.5891 0.7837 0.7837 4.2081 4.2081 6.9376 6.9376 9.4642 9.4642 11.9087 11.9087 12.9867 12.9867 14.4618 14.4618 16.7159 16.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2510 ( 1931 PWs) bands (ev): -1.7729 -1.7729 -1.7659 -1.7659 -1.7155 -1.7155 -1.6959 -1.6959 0.2511 0.2511 0.3072 0.3072 0.4009 0.4009 0.4557 0.4557 0.6642 0.6642 0.7534 0.7534 4.8631 4.8631 5.8843 5.8843 9.7591 9.7591 10.7679 10.7679 14.2541 14.2541 15.3723 15.3723 16.3479 16.3479 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 0.9093 0.9093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1935 PWs) bands (ev): -1.7693 -1.7693 -1.7665 -1.7665 -1.7151 -1.7151 -1.7010 -1.7010 0.2584 0.2584 0.3408 0.3408 0.3902 0.3902 0.4656 0.4656 0.6243 0.6243 0.8264 0.8264 5.3412 5.3412 6.3686 6.3686 10.2633 10.2633 11.2667 11.2667 12.6652 12.6652 13.8982 13.8982 14.7882 14.7882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1255 ( 1934 PWs) bands (ev): -1.7723 -1.7723 -1.7643 -1.7643 -1.7243 -1.7243 -1.6925 -1.6925 0.2425 0.2425 0.3395 0.3395 0.3737 0.3737 0.5146 0.5146 0.6060 0.6060 0.8243 0.8243 5.5307 5.5307 6.5494 6.5494 9.2696 9.2696 10.5711 10.5711 13.1786 13.1786 14.8158 14.8158 15.7658 15.7658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2510 ( 1929 PWs) bands (ev): -1.7745 -1.7745 -1.7673 -1.7673 -1.7189 -1.7189 -1.6952 -1.6952 0.2312 0.2312 0.3184 0.3184 0.3979 0.3979 0.4684 0.4684 0.6898 0.6898 0.7874 0.7874 6.0744 6.0744 6.6753 6.6753 8.5093 8.5093 9.2503 9.2503 14.0345 14.0345 15.1843 15.1843 16.9954 16.9954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1933 PWs) bands (ev): -1.7692 -1.7692 -1.7335 -1.7335 -1.7148 -1.7148 -1.7033 -1.7033 0.2406 0.2406 0.3532 0.3532 0.3968 0.3968 0.4549 0.4549 0.6615 0.6615 0.6832 0.6832 3.7523 3.7523 7.4451 7.4451 10.6591 10.6591 11.6074 11.6074 11.7358 11.7358 15.2029 15.2029 16.2380 16.2381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1255 ( 1935 PWs) bands (ev): -1.7690 -1.7690 -1.7421 -1.7421 -1.7145 -1.7145 -1.6954 -1.6954 0.2521 0.2521 0.2981 0.2981 0.4307 0.4307 0.4821 0.4821 0.6215 0.6215 0.7004 0.7004 3.9756 3.9756 6.8620 6.8620 10.3637 10.3637 11.6744 11.6744 13.1637 13.1637 14.1589 14.1589 15.6048 15.6048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2510 ( 1936 PWs) bands (ev): -1.7679 -1.7679 -1.7579 -1.7579 -1.7078 -1.7078 -1.6874 -1.6874 0.2489 0.2489 0.2949 0.2949 0.4207 0.4207 0.4888 0.4888 0.6200 0.6200 0.7016 0.7016 4.6401 4.6401 5.6861 5.6861 10.7744 10.7744 11.5604 11.5605 13.3114 13.3114 14.0651 14.0651 16.1219 16.1219 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 0.8618 0.8618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1941 PWs) bands (ev): -1.7646 -1.7646 -1.7326 -1.7326 -1.7132 -1.7132 -1.6930 -1.6930 0.2521 0.2521 0.3485 0.3485 0.3910 0.3910 0.4886 0.4886 0.6370 0.6370 0.7405 0.7405 5.2369 5.2369 7.0159 7.0159 10.0855 10.0855 11.4270 11.4270 12.8239 12.8239 13.4289 13.4289 14.9524 14.9524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1255 ( 1936 PWs) bands (ev): -1.7638 -1.7638 -1.7413 -1.7413 -1.7162 -1.7162 -1.6816 -1.6816 0.2506 0.2506 0.3152 0.3152 0.4138 0.4138 0.5217 0.5217 0.6069 0.6069 0.7370 0.7370 5.4451 5.4451 7.0575 7.0575 9.7112 9.7112 10.8454 10.8454 12.2412 12.2412 14.1701 14.1701 14.9516 14.9516 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 0.0326 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2510 ( 1932 PWs) bands (ev): -1.7662 -1.7662 -1.7588 -1.7588 -1.7044 -1.7044 -1.6720 -1.6720 0.2187 0.2187 0.3403 0.3403 0.4222 0.4222 0.5017 0.5017 0.6216 0.6216 0.7200 0.7200 6.0324 6.0324 6.7741 6.7741 9.3866 9.3866 10.1099 10.1099 12.1122 12.1122 13.1230 13.1230 17.1641 17.1641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1941 PWs) bands (ev): -1.7640 -1.7640 -1.7257 -1.7257 -1.7045 -1.7045 -1.6853 -1.6853 0.2615 0.2615 0.3555 0.3555 0.3734 0.3734 0.5232 0.5232 0.6441 0.6441 0.6997 0.6997 6.3620 6.3620 6.4280 6.4280 9.4777 9.4777 12.1345 12.1345 13.1772 13.1773 13.3899 13.3899 14.2656 14.2659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1255 ( 1932 PWs) bands (ev): -1.7594 -1.7594 -1.7389 -1.7389 -1.7100 -1.7100 -1.6696 -1.6696 0.2601 0.2601 0.3121 0.3121 0.4369 0.4369 0.5059 0.5059 0.6589 0.6589 0.6660 0.6660 6.5265 6.5265 6.5899 6.5899 9.7258 9.7258 10.9844 10.9844 11.6284 11.6284 13.0375 13.0375 15.8098 15.8103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2510 ( 1920 PWs) bands (ev): -1.7614 -1.7614 -1.7595 -1.7595 -1.6958 -1.6958 -1.6574 -1.6574 0.2092 0.2092 0.3759 0.3759 0.4313 0.4313 0.5326 0.5326 0.5733 0.5733 0.6882 0.6882 6.8774 6.8774 6.9199 6.9199 9.8067 9.8067 10.1287 10.1287 10.7206 10.7206 11.8388 11.8388 18.0050 18.0051 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7993 ev ! total energy = -232.94441281 Ry Harris-Foulkes estimate = -232.94441281 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -40.39297465 Ry hartree contribution = 41.88845839 Ry xc contribution = -64.41127805 Ry ewald contribution = -170.02844332 Ry smearing contrib. (-TS) = -0.00017519 Ry convergence has been achieved in 6 iterations Writing output data file Tl.save init_run : 1.00s CPU 1.05s WALL ( 1 calls) electrons : 11.05s CPU 11.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.35s CPU 9.64s WALL ( 7 calls) sum_band : 1.53s CPU 1.57s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.18s CPU 0.17s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 540 calls) cegterg : 9.04s CPU 9.27s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.51s WALL ( 252 calls) addusdens : 0.05s CPU 0.05s WALL ( 7 calls) Called by *egterg: h_psi : 5.61s CPU 5.78s WALL ( 976 calls) s_psi : 0.23s CPU 0.23s WALL ( 976 calls) g_psi : 0.01s CPU 0.01s WALL ( 688 calls) cdiaghg : 2.89s CPU 2.96s WALL ( 904 calls) cegterg:over : 0.27s CPU 0.23s WALL ( 688 calls) cegterg:upda : 0.16s CPU 0.15s WALL ( 688 calls) cegterg:last : 0.05s CPU 0.07s WALL ( 252 calls) cdiaghg:chol : 0.13s CPU 0.15s WALL ( 904 calls) cdiaghg:inve : 0.05s CPU 0.07s WALL ( 904 calls) cdiaghg:para : 0.20s CPU 0.19s WALL ( 1808 calls) Called by h_psi: h_psi:vloc : 5.02s CPU 5.21s WALL ( 976 calls) h_psi:vnl : 0.57s CPU 0.57s WALL ( 976 calls) add_vuspsi : 0.31s CPU 0.31s WALL ( 976 calls) General routines calbec : 0.32s CPU 0.33s WALL ( 1228 calls) fft : 0.02s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 5.44s CPU 5.61s WALL ( 116980 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 2.43s CPU 2.51s WALL ( 117247 calls) PWSCF : 13.77s CPU 16.00s WALL This run was terminated on: 21:17:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=