Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 0:43 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 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 34 23 7 1308 781 123 Max 35 24 8 1312 796 128 Sum 1225 859 253 47157 28387 4491 bravais-lattice index = 14 lattice parameter (alat) = 7.4436 a.u. unit-cell volume = 488.3885 (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 = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.443631 celldm(2)= 1.000000 celldm(3)= 1.367352 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 1.367352 ) 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 0.731341 ) 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Ir 17.00 192.21700 Ir( 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 ) ( -0.6836761 ) 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 ) ( 0.6836761 ) 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 ) ( -0.6836761 ) 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 ) ( -0.6836761 ) 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 ) ( 0.6836761 ) 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 ) ( 0.6836761 ) 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 ) ( 0.6836761 ) 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 ) ( -0.6836761 ) 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 ) ( 0.6836761 ) 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 ) ( 0.6836761 ) 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 ) ( -0.6836761 ) 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 ) ( -0.6836761 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1462681), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2925362), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1462681), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2925362), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1462681), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2925362), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1462681), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2925362), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1462681), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2925362), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1462681), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2925362), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1462681), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2925362), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1462681), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2925362), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1462681), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2925362), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1462681), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2925362), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 47157 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 28387 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 200, 56) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1311) G-vector shells 0.00 Mb ( 612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 200, 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 45.99926, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 32.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 1.1 total cpu time spent up to now is 8.8 secs total energy = -507.30760230 Ry Harris-Foulkes estimate = -507.60490571 Ry estimated scf accuracy < 0.38472590 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 2.8 total cpu time spent up to now is 12.1 secs total energy = -507.32047148 Ry Harris-Foulkes estimate = -507.74010491 Ry estimated scf accuracy < 0.99298613 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.0 secs total energy = -507.50608427 Ry Harris-Foulkes estimate = -507.50678765 Ry estimated scf accuracy < 0.00269022 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-06, avg # of iterations = 3.9 total cpu time spent up to now is 18.9 secs total energy = -507.50691087 Ry Harris-Foulkes estimate = -507.50692227 Ry estimated scf accuracy < 0.00006490 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.6 secs total energy = -507.50691894 Ry Harris-Foulkes estimate = -507.50691857 Ry estimated scf accuracy < 0.00000336 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-09, avg # of iterations = 2.2 total cpu time spent up to now is 24.3 secs total energy = -507.50691927 Ry Harris-Foulkes estimate = -507.50691929 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.7 total cpu time spent up to now is 27.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3523 PWs) bands (ev): -74.3873 -74.3873 -74.3612 -74.3612 -41.3311 -41.3311 -41.2594 -41.2594 -28.1003 -28.1003 -27.8508 -27.8508 -27.7835 -27.7835 -27.7155 -27.7155 2.0319 2.0319 5.6171 5.6171 8.9429 8.9429 10.5321 10.5321 10.6709 10.6709 11.6357 11.6357 13.0944 13.0944 13.2010 13.2010 14.0267 14.0267 14.6320 14.6320 15.2506 15.2506 16.2283 16.2283 16.4435 16.4435 16.6752 16.6752 17.9965 17.9965 19.2295 19.2295 19.8727 19.8727 21.5940 21.5940 21.5944 21.5944 21.8044 21.8044 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 0.1463 ( 3553 PWs) bands (ev): -74.3848 -74.3848 -74.3637 -74.3637 -41.3244 -41.3244 -41.2662 -41.2662 -28.0651 -28.0651 -27.8444 -27.8444 -27.7900 -27.7900 -27.7538 -27.7538 2.2420 2.2420 4.9296 4.9296 9.8379 9.8379 10.7431 10.7431 10.8656 10.8656 11.9417 11.9417 13.0604 13.0604 13.3816 13.3816 13.4928 13.4928 13.6878 13.6878 15.4105 15.4105 15.6670 15.6670 16.6142 16.6142 17.3641 17.3641 17.7883 17.7883 17.9158 17.9158 20.6522 20.6522 21.3233 21.3233 21.4075 21.4075 22.4352 22.4352 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 0.9775 0.9775 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2925 ( 3528 PWs) bands (ev): -74.3783 -74.3783 -74.3702 -74.3702 -41.3060 -41.3060 -41.2840 -41.2840 -27.9711 -27.9711 -27.8523 -27.8523 -27.8277 -27.8277 -27.8068 -27.8068 2.8522 2.8522 3.8002 3.8002 11.2444 11.2444 11.4282 11.4282 11.5797 11.5797 12.2446 12.2446 12.2773 12.2773 12.4394 12.4394 13.8971 13.8971 14.0075 14.0075 14.6715 14.6715 14.7846 14.7846 15.5187 15.5187 16.1259 16.1259 18.7583 18.7583 19.2359 19.2359 20.2989 20.2989 20.5112 20.5112 21.7808 21.7808 23.2431 23.2431 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 0.1443-0.0000 ( 3525 PWs) bands (ev): -74.3872 -74.3872 -74.3612 -74.3612 -41.3313 -41.3313 -41.2596 -41.2596 -28.1003 -28.1003 -27.8528 -27.8528 -27.7848 -27.7848 -27.7160 -27.7160 2.2348 2.2348 5.4775 5.4775 9.1977 9.1977 10.6457 10.6457 10.8466 10.8466 11.5141 11.5141 12.7393 12.7393 12.9894 12.9894 13.6447 13.6447 14.5404 14.5404 15.1563 15.1563 16.1469 16.1469 16.2660 16.2660 16.6416 16.6416 18.5768 18.5768 19.2502 19.2502 19.6645 19.6645 20.7564 20.7564 20.9560 20.9560 22.5000 22.5000 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 0.1443 0.1463 ( 3539 PWs) bands (ev): -74.3848 -74.3848 -74.3637 -74.3637 -41.3244 -41.3244 -41.2664 -41.2664 -28.0650 -28.0650 -27.8463 -27.8463 -27.7914 -27.7914 -27.7541 -27.7541 2.4373 2.4373 4.9208 4.9208 9.7216 9.7216 10.8480 10.8480 11.2431 11.2431 11.8202 11.8202 12.5272 12.5272 12.9464 12.9464 13.3581 13.3581 13.9874 13.9874 15.3032 15.3032 15.5597 15.5597 16.7376 16.7376 17.4608 17.4608 17.7965 17.7965 18.0218 18.0218 19.8992 19.8992 20.7313 20.7313 21.4077 21.4077 22.8394 22.8394 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 0.9594 0.9594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2925 ( 3539 PWs) bands (ev): -74.3782 -74.3782 -74.3702 -74.3702 -41.3064 -41.3064 -41.2841 -41.2841 -27.9712 -27.9712 -27.8525 -27.8525 -27.8294 -27.8294 -27.8084 -27.8084 3.0212 3.0212 3.9111 3.9111 10.6033 10.6033 11.4005 11.4005 11.5649 11.5649 12.1928 12.1928 12.2844 12.2844 12.5278 12.5278 13.7912 13.7912 14.0857 14.0857 14.6102 14.6102 14.7779 14.7779 16.2436 16.2436 16.3838 16.3838 18.1299 18.1299 18.9494 18.9494 19.3709 19.3709 20.0996 20.0996 22.2960 22.2960 22.7767 22.7767 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 0.2887-0.0000 ( 3541 PWs) bands (ev): -74.3872 -74.3872 -74.3611 -74.3611 -41.3317 -41.3317 -41.2604 -41.2604 -28.1001 -28.1001 -27.8577 -27.8577 -27.7879 -27.7879 -27.7171 -27.7171 2.8092 2.8092 5.1634 5.1634 9.9138 9.9138 10.6416 10.6416 10.8013 10.8013 11.3859 11.3859 12.1876 12.1876 12.7646 12.7646 12.9354 12.9354 14.7264 14.7264 14.7687 14.7687 15.7964 15.7964 16.1791 16.1791 16.5993 16.5993 18.2741 18.2741 18.5815 18.5815 19.9142 19.9142 20.7126 20.7126 21.0191 21.0191 22.9506 22.9506 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 0.2887 0.1463 ( 3534 PWs) bands (ev): -74.3847 -74.3847 -74.3636 -74.3636 -41.3247 -41.3247 -41.2671 -41.2671 -28.0649 -28.0649 -27.8511 -27.8511 -27.7945 -27.7945 -27.7551 -27.7551 2.9862 2.9862 4.8653 4.8653 9.8013 9.8013 10.7681 10.7681 10.9737 10.9737 11.9800 11.9800 12.1101 12.1101 12.6492 12.6492 13.0750 13.0750 14.3341 14.3341 14.9420 14.9420 15.4136 15.4136 16.2372 16.2372 17.2201 17.2201 17.7772 17.7772 18.2360 18.2360 19.5573 19.5573 20.3590 20.3590 20.9870 20.9870 22.1051 22.1051 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 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2925 ( 3537 PWs) bands (ev): -74.3782 -74.3782 -74.3701 -74.3701 -41.3067 -41.3067 -41.2847 -41.2847 -27.9715 -27.9715 -27.8534 -27.8534 -27.8334 -27.8334 -27.8121 -27.8121 3.4822 3.4822 4.1851 4.1851 9.9834 9.9834 10.4726 10.4726 11.4638 11.4638 12.1175 12.1175 12.4996 12.4996 12.8130 12.8130 13.5913 13.5913 14.1988 14.1988 14.5731 14.5731 14.8401 14.8401 16.5180 16.5180 16.9359 16.9359 17.5502 17.5502 18.3833 18.3833 18.4412 18.4412 19.4806 19.4806 21.4838 21.4838 22.0136 22.0136 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 0.4330-0.0000 ( 3564 PWs) bands (ev): -74.3871 -74.3871 -74.3610 -74.3610 -41.3321 -41.3321 -41.2611 -41.2611 -28.0999 -28.0999 -27.8627 -27.8627 -27.7909 -27.7909 -27.7182 -27.7182 3.6193 3.6193 4.8208 4.8208 9.2768 9.2768 10.8471 10.8471 10.9016 10.9016 11.7529 11.7529 12.2312 12.2312 12.4806 12.4806 12.9272 12.9272 14.3956 14.3956 15.0207 15.0207 15.1396 15.1396 16.0980 16.0980 16.5379 16.5379 16.6491 16.6491 17.8746 17.8746 20.5358 20.5358 21.2371 21.2371 21.2830 21.2830 22.6439 22.6439 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 0.0704 0.0704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1463 ( 3552 PWs) bands (ev): -74.3846 -74.3846 -74.3635 -74.3635 -41.3251 -41.3251 -41.2677 -41.2677 -28.0648 -28.0648 -27.8559 -27.8559 -27.7978 -27.7978 -27.7559 -27.7559 3.7445 3.7445 4.7280 4.7280 9.3290 9.3290 10.3416 10.3416 11.0140 11.0140 11.9353 11.9353 12.4870 12.4870 12.7277 12.7277 12.9760 12.9760 14.3370 14.3370 14.8369 14.8369 15.2545 15.2545 15.9502 15.9502 16.3948 16.3948 16.8580 16.8580 18.1398 18.1398 19.8642 19.8642 20.2347 20.2347 20.8229 20.8229 22.3256 22.3256 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 0.4330 0.2925 ( 3544 PWs) bands (ev): -74.3781 -74.3781 -74.3700 -74.3700 -41.3071 -41.3071 -41.2852 -41.2852 -27.9717 -27.9717 -27.8546 -27.8546 -27.8371 -27.8371 -27.8157 -27.8157 4.0687 4.0687 4.4514 4.4514 9.4547 9.4547 9.7691 9.7691 11.4653 11.4653 12.0672 12.0672 12.3320 12.3320 12.8734 12.8734 13.5915 13.5915 14.2677 14.2677 14.8318 14.8318 15.0192 15.0192 15.6716 15.6716 15.9680 15.9680 17.6876 17.6876 18.3865 18.3865 18.8420 18.8420 19.5312 19.5312 20.5475 20.5475 21.6860 21.6860 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 = 0.0000-0.5774 0.0000 ( 3552 PWs) bands (ev): -74.3871 -74.3871 -74.3610 -74.3610 -41.3321 -41.3321 -41.2613 -41.2613 -28.0998 -28.0998 -27.8647 -27.8647 -27.7921 -27.7921 -27.7186 -27.7186 4.2629 4.2629 4.4756 4.4756 8.6132 8.6132 10.8420 10.8420 11.3727 11.3727 11.8112 11.8112 12.4028 12.4028 12.5180 12.5180 13.2384 13.2384 14.1163 14.1163 14.7193 14.7193 15.0871 15.0871 15.6064 15.6064 16.1967 16.1967 16.5312 16.5312 17.7301 17.7301 20.6554 20.6554 21.1582 21.1582 21.6462 21.6462 22.3423 22.7015 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1463 ( 3540 PWs) bands (ev): -74.3846 -74.3846 -74.3635 -74.3635 -41.3252 -41.3252 -41.2679 -41.2679 -28.0648 -28.0648 -27.8579 -27.8579 -27.7991 -27.7991 -27.7563 -27.7563 4.3201 4.3201 4.4891 4.4891 8.7334 8.7334 10.6208 10.6208 11.0021 11.0021 11.8445 11.8445 12.5768 12.5768 12.8170 12.8170 13.1532 13.1532 14.2410 14.2410 14.8238 14.8238 15.1710 15.1710 15.6228 15.6228 15.9778 15.9778 16.6730 16.6730 18.1084 18.1084 19.6409 19.6409 20.1393 20.1393 21.1009 21.1009 22.5403 22.5403 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 = 0.0000-0.5774 0.2925 ( 3556 PWs) bands (ev): -74.3781 -74.3781 -74.3700 -74.3700 -41.3074 -41.3074 -41.2855 -41.2855 -27.9718 -27.9718 -27.8552 -27.8552 -27.8385 -27.8385 -27.8172 -27.8172 4.4321 4.4321 4.4947 4.4947 9.0746 9.0746 9.6921 9.6921 11.4467 11.4467 12.0590 12.0590 12.2177 12.2177 12.7363 12.7363 13.7208 13.7208 14.3997 14.3997 14.9759 14.9759 15.0847 15.0847 15.2747 15.2747 15.5571 15.5571 17.3415 17.3415 18.5093 18.5093 19.0806 19.0806 19.7205 19.7205 20.4639 20.4639 21.5305 21.5305 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 = 0.1250 0.2165-0.0000 ( 3525 PWs) bands (ev): -74.3872 -74.3872 -74.3611 -74.3611 -41.3315 -41.3315 -41.2601 -41.2601 -28.1001 -28.1001 -27.8563 -27.8563 -27.7869 -27.7869 -27.7168 -27.7168 2.6244 2.6244 5.2562 5.2562 9.6873 9.6873 10.7220 10.7220 11.1091 11.1091 11.1676 11.1676 12.3063 12.3063 12.6755 12.6755 13.1032 13.1032 14.6840 14.6840 14.8315 14.8315 16.0383 16.0383 16.1963 16.1963 16.6202 16.6202 18.8923 18.8923 19.1664 19.1664 19.4364 19.4364 19.5824 19.5824 21.7837 21.7837 22.9141 22.9141 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 = 0.1250 0.2165 0.1463 ( 3541 PWs) bands (ev): -74.3847 -74.3847 -74.3636 -74.3636 -41.3246 -41.3246 -41.2669 -41.2669 -28.0649 -28.0649 -27.8497 -27.8497 -27.7936 -27.7936 -27.7548 -27.7548 2.8103 2.8103 4.8882 4.8882 9.7614 9.7614 10.8744 10.8744 11.2756 11.2756 11.7409 11.7409 12.2454 12.2454 12.3655 12.3655 13.3544 13.3544 14.2285 14.2285 15.0341 15.0341 15.4674 15.4674 16.3317 16.3317 17.3480 17.3480 18.1365 18.1365 18.4118 18.4118 19.0557 19.0557 19.9772 19.9772 22.2125 22.2125 22.4819 22.4819 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 = 0.1250 0.2165 0.2925 ( 3550 PWs) bands (ev): -74.3782 -74.3782 -74.3701 -74.3701 -41.3066 -41.3066 -41.2846 -41.2846 -27.9714 -27.9714 -27.8531 -27.8531 -27.8323 -27.8323 -27.8110 -27.8110 3.3370 3.3370 4.1040 4.1040 10.1508 10.1508 10.7929 10.7929 11.4395 11.4395 12.0027 12.0027 12.5249 12.5249 12.7265 12.7265 13.7804 13.7804 14.1037 14.1037 14.5707 14.5707 14.7963 14.7963 16.7170 16.7170 17.0256 17.0256 17.2878 17.2878 18.1574 18.1574 18.7606 18.7606 19.6902 19.6902 22.4146 22.4146 22.7383 22.7383 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 = 0.1250 0.3608-0.0000 ( 3549 PWs) bands (ev): -74.3872 -74.3872 -74.3610 -74.3610 -41.3319 -41.3319 -41.2609 -41.2609 -28.0999 -28.0999 -27.8612 -27.8612 -27.7900 -27.7900 -27.7179 -27.7179 3.3257 3.3257 4.9560 4.9560 9.9136 9.9136 10.5647 10.5647 10.7607 10.7607 11.3206 11.3206 12.3151 12.3151 12.5183 12.5183 12.7287 12.7287 14.5196 14.5196 15.0193 15.0193 15.6277 15.6277 16.1533 16.1533 16.5641 16.5641 17.4753 17.4753 18.3845 18.3845 19.6453 19.6453 19.8152 19.8152 22.0736 22.0736 22.6102 22.6102 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 = 0.1250 0.3608 0.1463 ( 3547 PWs) bands (ev): -74.3847 -74.3847 -74.3635 -74.3635 -41.3250 -41.3250 -41.2676 -41.2676 -28.0648 -28.0648 -27.8545 -27.8545 -27.7968 -27.7968 -27.7557 -27.7557 3.4725 3.4725 4.7983 4.7983 9.8998 9.8998 10.1974 10.1974 10.9417 10.9417 11.7013 11.7013 12.1806 12.1806 12.6966 12.6966 13.1813 13.1813 14.4199 14.4199 14.8167 14.8167 15.3783 15.3783 16.0308 16.0308 16.9068 16.9068 17.1415 17.1415 18.3817 18.3817 18.9548 18.9548 20.0706 20.0706 21.8556 21.8556 22.6440 22.6440 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 = 0.1250 0.3608 0.2925 ( 3547 PWs) bands (ev): -74.3781 -74.3781 -74.3701 -74.3701 -41.3070 -41.3070 -41.2851 -41.2851 -27.9716 -27.9716 -27.8540 -27.8540 -27.8363 -27.8363 -27.8146 -27.8146 3.8675 3.8675 4.3783 4.3783 9.8113 9.8113 9.9751 9.9751 11.3530 11.3530 11.7751 11.7751 12.3920 12.3920 12.9517 12.9517 13.7436 13.7436 14.1595 14.1595 14.7307 14.7307 14.9707 14.9707 15.9621 15.9621 16.3876 16.3876 17.3370 17.3370 17.9405 17.9405 18.7735 18.7735 19.9447 19.9447 21.6471 21.6471 22.4164 22.4164 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3562 PWs) bands (ev): -74.3871 -74.3871 -74.3610 -74.3610 -41.3321 -41.3321 -41.2614 -41.2614 -28.0998 -28.0998 -27.8647 -27.8647 -27.7921 -27.7921 -27.7187 -27.7187 4.1068 4.1068 4.6476 4.6476 8.8204 8.8204 10.6358 10.6358 11.2711 11.2711 11.4412 11.4412 12.3422 12.3422 12.7227 12.7227 13.0047 13.0047 14.3336 14.3336 15.0452 15.0452 15.3016 15.3016 15.8674 15.8674 16.2457 16.2457 16.5317 16.5317 17.9497 17.9497 19.5694 19.5694 19.9471 19.9471 21.8091 21.8091 22.8496 22.8496 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1463 ( 3551 PWs) bands (ev): -74.3846 -74.3846 -74.3635 -74.3635 -41.3252 -41.3252 -41.2680 -41.2680 -28.0647 -28.0647 -27.8579 -27.8579 -27.7991 -27.7991 -27.7564 -27.7564 4.1840 4.1840 4.6273 4.6273 8.9609 8.9609 10.4519 10.4519 11.0749 11.0749 11.4706 11.4706 12.3106 12.3106 12.9201 12.9201 13.2345 13.2345 14.3363 14.3363 14.8501 14.8501 15.3813 15.3813 15.8118 15.8118 16.0459 16.0459 16.6474 16.6474 18.3778 18.3778 18.8068 18.8068 19.8460 19.8460 22.2656 22.2656 22.7049 22.7050 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 = 0.1250 0.5052 0.2925 ( 3550 PWs) bands (ev): -74.3781 -74.3781 -74.3700 -74.3700 -41.3074 -41.3074 -41.2855 -41.2855 -27.9718 -27.9718 -27.8548 -27.8548 -27.8389 -27.8389 -27.8172 -27.8172 4.3621 4.3621 4.5424 4.5424 9.3037 9.3037 9.8186 9.8186 11.3018 11.3019 11.5914 11.5914 12.2839 12.2839 12.7118 12.7118 13.7691 13.7691 14.3335 14.3335 14.8185 14.8185 15.2152 15.2152 15.4547 15.4547 15.6561 15.6561 17.1087 17.1087 17.8578 17.8578 19.4312 19.4312 20.5028 20.5028 20.9850 20.9850 21.9649 21.9649 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 0.2068 0.2068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3563 PWs) bands (ev): -74.3871 -74.3871 -74.3610 -74.3610 -41.3321 -41.3321 -41.2615 -41.2615 -28.0998 -28.0998 -27.8647 -27.8647 -27.7921 -27.7921 -27.7187 -27.7187 4.0176 4.0176 4.7528 4.7528 9.1116 9.1116 10.5552 10.5552 10.6445 10.6445 11.4927 11.4927 12.1771 12.1771 12.8015 12.8015 13.1052 13.1052 14.4006 14.4006 15.2819 15.2819 15.4428 15.4428 16.1491 16.1491 16.4263 16.4263 16.6721 16.6721 18.3826 18.3826 18.6753 18.6753 18.9121 18.9121 21.7960 21.7960 23.3044 23.3044 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 = 0.2500 0.4330 0.1463 ( 3561 PWs) bands (ev): -74.3847 -74.3847 -74.3635 -74.3635 -41.3252 -41.3252 -41.2681 -41.2681 -28.0647 -28.0647 -27.8578 -27.8578 -27.7991 -27.7991 -27.7565 -27.7565 4.1056 4.1056 4.7077 4.7077 9.2992 9.2992 10.3620 10.3620 10.6282 10.6282 11.5028 11.5028 12.0870 12.0870 13.0114 13.0114 13.2795 13.2795 14.3754 14.3754 14.9083 14.9083 15.5119 15.5119 15.9553 15.9553 16.2826 16.2826 16.6466 16.6466 17.8689 17.8689 18.9748 18.9748 19.7362 19.7362 21.9485 21.9485 23.2027 23.2028 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 0.1036 0.1036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2925 ( 3562 PWs) bands (ev): -74.3781 -74.3781 -74.3700 -74.3700 -41.3074 -41.3074 -41.2856 -41.2856 -27.9717 -27.9717 -27.8544 -27.8544 -27.8394 -27.8394 -27.8173 -27.8173 4.3186 4.3186 4.5637 4.5637 9.6483 9.6483 9.9520 9.9520 10.9066 10.9066 11.3825 11.3825 12.2144 12.2144 12.7126 12.7126 13.7959 13.7959 14.2698 14.2698 14.7810 14.7810 15.2611 15.2611 15.6208 15.6208 15.8070 15.8070 16.9035 16.9035 17.3792 17.3792 19.6897 19.6897 20.9086 20.9086 22.2825 22.2825 22.6869 22.6869 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 = 0.2500 0.5774-0.0000 ( 3565 PWs) bands (ev): -74.3871 -74.3871 -74.3609 -74.3609 -41.3322 -41.3322 -41.2617 -41.2617 -28.0997 -28.0997 -27.8661 -27.8661 -27.7930 -27.7930 -27.7191 -27.7191 4.4799 4.4799 4.5874 4.5874 8.6481 8.6481 10.3579 10.3579 10.5119 10.5119 11.9026 11.9026 12.1707 12.1707 12.9048 12.9048 13.5558 13.5558 14.3752 14.3752 15.1107 15.1107 15.2608 15.2608 16.0513 16.0513 16.4128 16.4128 16.6067 16.6067 18.0590 18.0590 18.2221 18.2221 18.7053 18.7053 21.7322 21.7322 23.4122 23.4122 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 = 0.2500 0.5774 0.1463 ( 3564 PWs) bands (ev): -74.3846 -74.3846 -74.3634 -74.3634 -41.3253 -41.3253 -41.2683 -41.2683 -28.0647 -28.0647 -27.8592 -27.8592 -27.8000 -27.8000 -27.7568 -27.7568 4.4993 4.4993 4.6066 4.6066 8.9304 8.9304 10.3007 10.3007 10.4828 10.4828 11.7917 11.7917 12.1917 12.1917 12.8860 12.8860 13.1985 13.1985 14.3826 14.3826 14.9637 14.9637 15.4348 15.4348 15.9999 15.9999 16.3057 16.3057 16.4342 16.4342 17.5564 17.5564 18.9600 18.9600 19.4988 19.4988 21.8303 21.8303 23.3682 23.3682 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 = 0.2500 0.5774 0.2925 ( 3561 PWs) bands (ev): -74.3781 -74.3781 -74.3700 -74.3700 -41.3075 -41.3075 -41.2857 -41.2857 -27.9718 -27.9718 -27.8544 -27.8544 -27.8408 -27.8408 -27.8184 -27.8184 4.5318 4.5318 4.6375 4.6375 9.6080 9.6080 10.0990 10.0990 10.5684 10.5684 11.2797 11.2797 12.1878 12.1878 12.3418 12.3418 13.7941 13.7941 14.3664 14.3664 14.6166 14.6166 15.1109 15.1109 15.8832 15.8832 16.0419 16.0419 16.5898 16.5898 17.0433 17.0433 20.5268 20.5268 20.8220 20.8220 22.3321 22.3321 22.7617 22.7617 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 17.8395 ev ! total energy = -507.50691930 Ry Harris-Foulkes estimate = -507.50691930 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.71747143 Ry hartree contribution = 110.71871991 Ry xc contribution = -110.50168492 Ry ewald contribution = -336.00635224 Ry smearing contrib. (-TS) = -0.00013062 Ry convergence has been achieved in 7 iterations Writing output data file TeIr.save init_run : 0.98s CPU 1.04s WALL ( 1 calls) electrons : 23.86s CPU 24.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.67s CPU 20.05s WALL ( 8 calls) sum_band : 3.68s CPU 3.73s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.51s CPU 0.54s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 510 calls) cegterg : 18.71s CPU 19.00s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.01s WALL ( 240 calls) addusdens : 0.29s CPU 0.29s WALL ( 8 calls) Called by *egterg: h_psi : 12.00s CPU 12.32s WALL ( 876 calls) s_psi : 0.81s CPU 0.85s WALL ( 876 calls) g_psi : 0.02s CPU 0.03s WALL ( 606 calls) cdiaghg : 4.75s CPU 4.70s WALL ( 816 calls) cegterg:over : 0.55s CPU 0.56s WALL ( 606 calls) cegterg:upda : 0.44s CPU 0.43s WALL ( 606 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 240 calls) cdiaghg:chol : 0.24s CPU 0.28s WALL ( 816 calls) cdiaghg:inve : 0.19s CPU 0.17s WALL ( 816 calls) cdiaghg:para : 0.34s CPU 0.27s WALL ( 1632 calls) Called by h_psi: h_psi:vloc : 10.10s CPU 10.35s WALL ( 876 calls) h_psi:vnl : 1.90s CPU 1.94s WALL ( 876 calls) add_vuspsi : 0.96s CPU 1.00s WALL ( 876 calls) General routines calbec : 1.19s CPU 1.21s WALL ( 1116 calls) fft : 0.05s CPU 0.06s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 11.27s CPU 11.59s WALL ( 168428 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.50s CPU 4.78s WALL ( 168734 calls) PWSCF : 27.94s CPU 29.55s WALL This run was terminated on: 20: 1:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=