Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:54 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 39 23 7 1711 792 125 Max 40 24 8 1718 824 130 Sum 1417 859 253 61697 29037 4575 bravais-lattice index = 14 lattice parameter (alat) = 7.5400 a.u. unit-cell volume = 526.6103 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 7.540007 celldm(2)= 1.000000 celldm(3)= 1.418546 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 1.418546 ) 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 0.704947 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Te 6.00 127.60000 Te( 1.00) Rh 17.00 102.90550 Rh( 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 ) ( 0.7092732 ) 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 = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1762367), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3524735), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1762367), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3524735), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1762367), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3524735), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1762367), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3524735), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1762367), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3524735), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1762367), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3524735), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1762367), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3524735), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1762367), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3524735), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 61697 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 29037 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 232, 56) NL pseudopotentials 0.24 Mb ( 116, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1718) G-vector shells 0.01 Mb ( 821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 232, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 45.99858, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 7.2 secs total energy = -509.31040280 Ry Harris-Foulkes estimate = -510.38360818 Ry estimated scf accuracy < 1.29615681 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 3.4 total cpu time spent up to now is 10.3 secs total energy = -509.02462638 Ry Harris-Foulkes estimate = -511.46385758 Ry estimated scf accuracy < 7.05116395 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 2.8 total cpu time spent up to now is 13.0 secs total energy = -510.11817308 Ry Harris-Foulkes estimate = -510.11962528 Ry estimated scf accuracy < 0.00532809 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 4.4 total cpu time spent up to now is 16.6 secs total energy = -510.12131444 Ry Harris-Foulkes estimate = -510.12148199 Ry estimated scf accuracy < 0.00038132 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-07, avg # of iterations = 2.1 total cpu time spent up to now is 19.1 secs total energy = -510.12137369 Ry Harris-Foulkes estimate = -510.12137675 Ry estimated scf accuracy < 0.00002618 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 2.1 total cpu time spent up to now is 21.3 secs total energy = -510.12137585 Ry Harris-Foulkes estimate = -510.12137617 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.3 total cpu time spent up to now is 23.9 secs total energy = -510.12137607 Ry Harris-Foulkes estimate = -510.12137606 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-11, avg # of iterations = 2.7 total cpu time spent up to now is 26.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3631 PWs) bands (ev): -63.8559 -63.8559 -63.8356 -63.8356 -34.5123 -34.5123 -34.4566 -34.4566 -30.7032 -30.7032 -30.5865 -30.5865 -30.5584 -30.5584 -30.5360 -30.5360 0.3569 0.3569 2.9670 2.9670 7.3162 7.3162 8.8321 8.8321 9.0334 9.0334 10.2490 10.2490 11.2002 11.2002 11.2255 11.2255 11.6811 11.6811 11.8993 11.8993 12.9119 12.9119 13.0783 13.0783 13.2215 13.2215 13.8177 13.8177 14.9988 14.9988 15.3717 15.3717 16.9985 16.9985 17.4049 17.4049 17.6391 17.6391 19.1103 19.1103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1762 ( 3625 PWs) bands (ev): -63.8530 -63.8530 -63.8385 -63.8385 -34.5037 -34.5037 -34.4644 -34.4644 -30.6795 -30.6795 -30.5824 -30.5824 -30.5625 -30.5625 -30.5613 -30.5613 0.6135 0.6135 2.3496 2.3496 8.2359 8.2359 9.1013 9.1013 9.2791 9.2791 10.4484 10.4484 10.9032 10.9032 10.9702 10.9702 11.4184 11.4184 11.4473 11.4473 12.5502 12.5502 12.6216 12.6216 13.6311 13.6311 14.3326 14.3326 14.5726 14.5726 14.9466 14.9466 17.0395 17.0395 17.3312 17.3312 17.9155 17.9155 20.1236 20.1238 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3525 ( 3614 PWs) bands (ev): -63.8457 -63.8457 -63.8457 -63.8457 -34.4837 -34.4837 -34.4837 -34.4837 -30.6212 -30.6212 -30.6212 -30.6212 -30.5724 -30.5724 -30.5724 -30.5724 1.3403 1.3403 1.3403 1.3403 9.7004 9.7004 9.7004 9.7004 9.9807 9.9807 9.9807 9.9807 10.0593 10.0593 10.0593 10.0593 11.9318 11.9318 11.9318 11.9318 11.9496 11.9496 11.9496 11.9496 13.1205 13.1205 13.1205 13.1205 15.9712 15.9712 15.9712 15.9712 16.3720 16.3720 16.3720 16.3720 19.4857 19.4857 19.4857 19.4857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3623 PWs) bands (ev): -63.8558 -63.8558 -63.8355 -63.8355 -34.5125 -34.5125 -34.4571 -34.4571 -30.7032 -30.7032 -30.5878 -30.5878 -30.5593 -30.5593 -30.5363 -30.5363 0.5727 0.5727 2.8969 2.8969 7.5975 7.5975 8.9314 8.9314 9.1365 9.1365 10.0906 10.0906 10.7446 10.7446 10.9851 10.9851 11.2583 11.2583 11.9142 11.9142 12.7628 12.7628 13.0633 13.0633 13.1875 13.1875 13.5573 13.5573 15.2082 15.2082 15.5222 15.5222 16.0620 16.0620 17.1488 17.1488 18.2288 18.2288 20.1834 20.1834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1762 ( 3624 PWs) bands (ev): -63.8529 -63.8529 -63.8385 -63.8385 -34.5040 -34.5040 -34.4649 -34.4649 -30.6795 -30.6795 -30.5836 -30.5836 -30.5635 -30.5635 -30.5615 -30.5615 0.8147 0.8147 2.3884 2.3884 8.1197 8.1197 9.2120 9.2120 9.5725 9.5725 10.0729 10.0729 10.4427 10.4427 10.7358 10.7358 11.3153 11.3153 11.6424 11.6424 12.4896 12.4896 12.5898 12.5898 13.8880 13.8880 14.3400 14.3400 14.4620 14.4620 14.7628 14.7628 16.0882 16.0882 16.8463 16.8463 18.8379 18.8379 20.1892 20.1892 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 0.9416 0.9416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3525 ( 3620 PWs) bands (ev): -63.8457 -63.8457 -63.8457 -63.8457 -34.4841 -34.4841 -34.4841 -34.4841 -30.6213 -30.6213 -30.6213 -30.6213 -30.5736 -30.5736 -30.5736 -30.5736 1.4900 1.4900 1.4900 1.4900 9.0608 9.0608 9.0608 9.0608 9.8879 9.8879 9.8879 9.8879 10.5075 10.5075 10.5075 10.5075 11.8355 11.8355 11.8355 11.8355 11.9988 11.9988 11.9988 11.9988 13.5124 13.5124 13.5124 13.5124 15.2728 15.2728 15.2728 15.2728 15.9614 15.9614 15.9614 15.9614 19.8316 19.8316 19.8316 19.8316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3637 PWs) bands (ev): -63.8557 -63.8557 -63.8353 -63.8353 -34.5131 -34.5131 -34.4582 -34.4582 -30.7031 -30.7031 -30.5909 -30.5909 -30.5614 -30.5614 -30.5369 -30.5369 1.1600 1.1600 2.7164 2.7164 8.3405 8.3405 8.7411 8.7411 9.1444 9.1444 9.5323 9.5323 10.4218 10.4218 10.5516 10.5516 10.7718 10.7718 12.1690 12.1690 12.4706 12.4706 12.9658 12.9658 13.0468 13.0468 13.2004 13.2004 14.5186 14.5186 14.8475 14.8475 16.2732 16.2732 17.2427 17.2427 18.5736 18.5736 20.2008 20.2008 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 0.2015 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1762 ( 3618 PWs) bands (ev): -63.8527 -63.8527 -63.8383 -63.8383 -34.5047 -34.5047 -34.4659 -34.4659 -30.6796 -30.6796 -30.5866 -30.5866 -30.5657 -30.5657 -30.5619 -30.5619 1.3529 1.3529 2.4456 2.4456 8.0843 8.0843 8.7377 8.7377 9.3257 9.3257 10.1175 10.1175 10.3502 10.3502 10.5290 10.5290 11.0275 11.0275 11.9656 11.9656 12.3259 12.3259 12.5742 12.5742 13.1776 13.1776 14.0159 14.0159 14.1973 14.1973 14.6159 14.6159 16.0940 16.0940 16.6063 16.6063 18.4105 18.4105 19.1346 19.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3525 ( 3600 PWs) bands (ev): -63.8455 -63.8455 -63.8455 -63.8455 -34.4849 -34.4849 -34.4849 -34.4849 -30.6217 -30.6217 -30.6217 -30.6217 -30.5760 -30.5760 -30.5760 -30.5760 1.8608 1.8608 1.8608 1.8608 8.2713 8.2713 8.2713 8.2713 9.8589 9.8589 9.8589 9.8589 10.6503 10.6503 10.6503 10.6503 11.7055 11.7055 11.7055 11.7055 12.1676 12.1676 12.1676 12.1676 13.5232 13.5232 13.5232 13.5232 14.9328 14.9328 14.9328 14.9328 15.3784 15.3784 15.3784 15.3784 18.8810 18.8810 18.8810 18.8810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3616 PWs) bands (ev): -63.8556 -63.8556 -63.8352 -63.8352 -34.5135 -34.5135 -34.4591 -34.4591 -30.7031 -30.7031 -30.5933 -30.5933 -30.5630 -30.5630 -30.5373 -30.5373 1.8950 1.8950 2.4317 2.4317 7.5259 7.5259 9.1062 9.1062 9.3130 9.3130 9.8319 9.8319 10.2402 10.2402 10.3636 10.3636 10.9578 10.9578 12.1907 12.1907 12.3704 12.3704 12.4358 12.4358 12.8822 12.8822 13.1821 13.1821 13.3951 13.3951 14.2509 14.2509 16.4482 16.4482 17.6323 17.6323 18.6365 18.6365 19.4960 19.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1762 ( 3644 PWs) bands (ev): -63.8526 -63.8526 -63.8382 -63.8382 -34.5052 -34.5052 -34.4667 -34.4667 -30.6797 -30.6797 -30.5890 -30.5890 -30.5674 -30.5674 -30.5623 -30.5623 1.9912 1.9912 2.3765 2.3765 7.5415 7.5415 8.4657 8.4657 9.3308 9.3308 10.0586 10.0586 10.4179 10.4179 10.6419 10.6419 10.9660 10.9660 12.1527 12.1527 12.3448 12.3448 12.5777 12.5777 12.7769 12.7769 13.1659 13.1659 13.6318 13.6318 14.6974 14.6974 16.3313 16.3313 16.6170 16.6170 17.6503 17.6503 19.2460 19.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3525 ( 3630 PWs) bands (ev): -63.8454 -63.8454 -63.8454 -63.8454 -34.4856 -34.4856 -34.4856 -34.4856 -30.6220 -30.6220 -30.6220 -30.6220 -30.5780 -30.5780 -30.5780 -30.5780 2.2043 2.2043 2.2043 2.2043 7.7777 7.7777 7.7777 7.7777 9.8132 9.8132 9.8132 9.8132 10.4698 10.4698 10.4698 10.4698 11.8118 11.8118 11.8118 11.8118 12.4091 12.4091 12.4091 12.4091 12.7982 12.7982 12.7982 12.7982 14.8053 14.8053 14.8053 14.8053 15.8187 15.8187 15.8187 15.8187 18.2264 18.2264 18.2264 18.2264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3617 PWs) bands (ev): -63.8557 -63.8557 -63.8353 -63.8353 -34.5129 -34.5129 -34.4579 -34.4579 -30.7031 -30.7031 -30.5900 -30.5900 -30.5608 -30.5608 -30.5367 -30.5367 0.9753 0.9753 2.7767 2.7767 8.1232 8.1232 8.9938 8.9938 9.2743 9.2743 9.4990 9.4990 10.2845 10.2845 10.6877 10.6877 10.7845 10.7845 12.1202 12.1202 12.4782 12.4782 13.0001 13.0001 13.1390 13.1390 13.3937 13.3937 14.8752 14.8752 15.7465 15.7465 15.9636 15.9636 16.1348 16.1348 19.5392 19.5392 19.9910 19.9910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1762 ( 3620 PWs) bands (ev): -63.8528 -63.8528 -63.8383 -63.8383 -34.5045 -34.5045 -34.4656 -34.4656 -30.6796 -30.6796 -30.5858 -30.5858 -30.5650 -30.5650 -30.5619 -30.5619 1.1855 1.1855 2.4377 2.4377 8.1120 8.1120 9.0505 9.0505 9.4254 9.4254 9.9164 9.9164 10.2936 10.2936 10.3975 10.3975 11.3440 11.3440 11.8013 11.8013 12.3930 12.3930 12.5637 12.5637 13.2882 13.2882 14.0551 14.0551 14.6015 14.6015 14.9321 14.9321 15.4238 15.4238 16.5517 16.5517 19.7424 19.7424 19.9771 19.9771 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3525 ( 3610 PWs) bands (ev): -63.8455 -63.8455 -63.8455 -63.8455 -34.4847 -34.4847 -34.4847 -34.4847 -30.6216 -30.6216 -30.6216 -30.6216 -30.5754 -30.5754 -30.5753 -30.5753 1.7494 1.7494 1.7535 1.7535 8.5005 8.5005 8.5132 8.5132 9.7833 9.7833 9.7847 9.7847 10.6619 10.6619 10.7142 10.7142 11.7245 11.7245 11.8169 11.8169 12.0433 12.0433 12.1102 12.1102 13.8081 13.8081 13.9674 13.9674 14.2559 14.2559 14.3205 14.3205 15.7205 15.7205 15.8596 15.8596 19.8830 19.8830 19.9305 19.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3640 PWs) bands (ev): -63.8557 -63.8557 -63.8352 -63.8352 -34.5134 -34.5134 -34.4589 -34.4589 -30.7031 -30.7031 -30.5927 -30.5927 -30.5626 -30.5626 -30.5372 -30.5372 1.6417 1.6417 2.5814 2.5814 8.0940 8.0940 8.8438 8.8438 9.0991 9.0991 9.4550 9.4550 10.1643 10.1643 10.3810 10.3810 10.9096 10.9096 12.2456 12.2456 12.4621 12.4621 12.8259 12.8259 12.9623 12.9623 13.1607 13.1607 13.9871 13.9871 14.8230 14.8230 15.9727 15.9727 16.1973 16.1973 18.8896 18.8896 19.8717 19.8717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1762 ( 3625 PWs) bands (ev): -63.8526 -63.8526 -63.8382 -63.8382 -34.5051 -34.5051 -34.4665 -34.4665 -30.6796 -30.6796 -30.5884 -30.5884 -30.5670 -30.5670 -30.5623 -30.5623 1.7797 1.7797 2.4494 2.4494 8.0226 8.0226 8.3866 8.3866 9.2525 9.2525 9.7669 9.7669 10.1589 10.1589 10.6661 10.6661 11.2545 11.2545 12.0629 12.0629 12.3293 12.3293 12.6167 12.6167 12.8468 12.8468 13.5427 13.5427 13.6776 13.6776 14.8836 14.8836 15.3816 15.3816 16.7427 16.7427 19.0537 19.0537 19.8814 19.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3525 ( 3622 PWs) bands (ev): -63.8454 -63.8454 -63.8454 -63.8454 -34.4855 -34.4855 -34.4854 -34.4854 -30.6219 -30.6219 -30.6218 -30.6218 -30.5777 -30.5777 -30.5776 -30.5776 2.1111 2.1111 2.1223 2.1223 8.0251 8.0251 8.0481 8.0481 9.6038 9.6038 9.6553 9.6553 10.5216 10.5216 10.5473 10.5473 11.7652 11.7652 11.8041 11.8041 12.3401 12.3401 12.3972 12.3972 12.9865 12.9865 13.0143 13.0143 14.1825 14.1825 14.1844 14.1844 16.1884 16.1884 16.3285 16.3285 19.2222 19.2222 19.2578 19.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3641 PWs) bands (ev): -63.8556 -63.8556 -63.8352 -63.8352 -34.5137 -34.5137 -34.4593 -34.4593 -30.7031 -30.7031 -30.5939 -30.5939 -30.5635 -30.5635 -30.5375 -30.5375 2.2049 2.2049 2.2968 2.2968 7.4502 7.4502 8.7890 8.7890 9.4537 9.4537 9.5708 9.5708 10.0947 10.0947 10.5901 10.5901 11.0886 11.0886 12.1444 12.1444 12.4409 12.4409 12.7853 12.7853 12.8787 12.8787 13.1383 13.1383 13.1800 13.1800 14.4955 14.4955 15.8522 15.8522 16.2231 16.2231 18.6010 18.6010 19.8898 19.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5788 0.5788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1762 ( 3637 PWs) bands (ev): -63.8526 -63.8526 -63.8381 -63.8381 -34.5053 -34.5053 -34.4669 -34.4669 -30.6797 -30.6797 -30.5896 -30.5896 -30.5679 -30.5679 -30.5625 -30.5625 2.2396 2.2396 2.3081 2.3081 7.5457 7.5457 8.4659 8.4659 9.4178 9.4178 9.5017 9.5017 10.1916 10.1916 10.6384 10.6384 11.2977 11.2977 12.1621 12.1621 12.3345 12.3345 12.7555 12.7555 12.7708 12.7708 12.9902 12.9902 13.3773 13.3773 15.0368 15.0368 15.2436 15.2436 16.5536 16.5536 19.0690 19.0690 19.8563 19.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3525 ( 3636 PWs) bands (ev): -63.8454 -63.8454 -63.8454 -63.8454 -34.4858 -34.4858 -34.4857 -34.4857 -30.6220 -30.6220 -30.6220 -30.6220 -30.5787 -30.5787 -30.5786 -30.5786 2.2895 2.2895 2.3049 2.3049 7.8529 7.8529 7.8803 7.8803 9.5226 9.5226 9.6344 9.6344 10.2929 10.2929 10.3193 10.3193 11.8866 11.8866 11.9209 11.9209 12.3616 12.3616 12.5150 12.5150 12.6546 12.6546 12.7393 12.7393 14.0535 14.0535 14.0569 14.0569 16.7022 16.7022 16.8488 16.8488 18.6474 18.6474 18.7051 18.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3631 PWs) bands (ev): -63.8556 -63.8556 -63.8351 -63.8351 -34.5137 -34.5137 -34.4595 -34.4595 -30.7031 -30.7031 -30.5942 -30.5942 -30.5636 -30.5636 -30.5376 -30.5376 2.1613 2.1613 2.4376 2.4376 7.7122 7.7122 8.5301 8.5301 8.7405 8.7405 9.7650 9.7650 9.9161 9.9161 11.0029 11.0029 11.1490 11.1490 12.1445 12.1445 12.5331 12.5331 12.8649 12.8649 13.0098 13.0098 13.1260 13.1260 13.6645 13.6645 14.8362 14.8362 15.0508 15.0508 15.0823 15.0823 18.2546 18.2546 21.1176 21.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1762 ( 3635 PWs) bands (ev): -63.8526 -63.8526 -63.8381 -63.8381 -34.5054 -34.5054 -34.4670 -34.4670 -30.6797 -30.6797 -30.5898 -30.5898 -30.5681 -30.5681 -30.5626 -30.5626 2.2165 2.2165 2.4144 2.4144 7.9245 7.9245 8.3687 8.3687 8.7074 8.7074 9.7612 9.7612 9.9789 9.9789 10.6600 10.6600 11.3757 11.3757 12.1283 12.1283 12.3123 12.3123 12.8358 12.8358 12.8575 12.8575 13.2125 13.2125 13.3288 13.3288 14.1317 14.1317 15.7496 15.7496 16.3944 16.3944 19.1669 19.1669 20.9650 20.9650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3525 ( 3658 PWs) bands (ev): -63.8454 -63.8454 -63.8454 -63.8454 -34.4859 -34.4859 -34.4858 -34.4858 -30.6220 -30.6220 -30.6219 -30.6219 -30.5791 -30.5791 -30.5788 -30.5788 2.3203 2.3203 2.3429 2.3429 8.0957 8.0957 8.1882 8.1882 9.1164 9.1164 9.3495 9.3495 10.1457 10.1457 10.2080 10.2080 11.9088 11.9088 11.9356 11.9356 12.2725 12.2725 12.3793 12.3793 12.9158 12.9158 12.9169 12.9169 13.5871 13.5871 13.6500 13.6500 17.1161 17.1161 17.2500 17.2500 19.8539 19.8539 19.9029 19.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4998 ev ! total energy = -510.12137607 Ry Harris-Foulkes estimate = -510.12137608 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.63151504 Ry hartree contribution = 136.54676814 Ry xc contribution = -93.01133585 Ry ewald contribution = -329.02519220 Ry smearing contrib. (-TS) = -0.00010113 Ry convergence has been achieved in 8 iterations Writing output data file TeRh.save init_run : 1.82s CPU 2.20s WALL ( 1 calls) electrons : 21.68s CPU 22.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.92s CPU 18.38s WALL ( 8 calls) sum_band : 3.10s CPU 3.15s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.66s CPU 0.68s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 408 calls) cegterg : 17.07s CPU 17.47s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.81s WALL ( 192 calls) addusdens : 0.38s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 10.39s CPU 10.65s WALL ( 808 calls) s_psi : 0.74s CPU 0.77s WALL ( 808 calls) g_psi : 0.03s CPU 0.03s WALL ( 592 calls) cdiaghg : 4.74s CPU 4.91s WALL ( 784 calls) cegterg:over : 0.57s CPU 0.56s WALL ( 592 calls) cegterg:upda : 0.48s CPU 0.44s WALL ( 592 calls) cegterg:last : 0.14s CPU 0.16s WALL ( 192 calls) cdiaghg:chol : 0.26s CPU 0.29s WALL ( 784 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 784 calls) cdiaghg:para : 0.24s CPU 0.30s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 8.68s CPU 8.91s WALL ( 808 calls) h_psi:vnl : 1.68s CPU 1.71s WALL ( 808 calls) add_vuspsi : 0.86s CPU 0.89s WALL ( 808 calls) General routines calbec : 1.03s CPU 1.04s WALL ( 1000 calls) fft : 0.07s CPU 0.06s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 9.59s CPU 9.88s WALL ( 143680 calls) interpolate : 0.03s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.92s CPU 3.98s WALL ( 144011 calls) PWSCF : 26.24s CPU 29.23s WALL This run was terminated on: 21:10:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=