Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:37 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.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 61 26 7 3221 908 139 Max 62 27 8 3228 927 146 Sum 2221 955 283 116107 32985 5109 bravais-lattice index = 14 lattice parameter (alat) = 7.6912 a.u. unit-cell volume = 540.3881 (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 = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.691185 celldm(2)= 1.000000 celldm(3)= 1.371499 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 1.371499 ) 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 0.729129 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 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 ) ( -0.6857494 ) 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 ) ( 0.6857494 ) 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 ) ( -0.6857494 ) 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 ) ( -0.6857494 ) 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 ) ( 0.6857494 ) 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 ) ( 0.6857494 ) 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 ) ( 0.6857494 ) 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 ) ( -0.6857494 ) 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 ) ( 0.6857494 ) 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 ) ( 0.6857494 ) 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 ) ( -0.6857494 ) 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 ) ( -0.6857494 ) 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 0.1458259), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2916517), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1458259), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2916517), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1458259), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2916517), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1458259), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2916517), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1458259), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2916517), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1458259), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2916517), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1458259), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2916517), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1458259), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2916517), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1458259), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2916517), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1458259), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2916517), 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: 116107 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 32985 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 242, 56) NL pseudopotentials 0.25 Mb ( 121, 136) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3221) G-vector shells 0.01 Mb ( 1525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 242, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 45.99807, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 7.2 secs total energy = -558.45508922 Ry Harris-Foulkes estimate = -559.08721061 Ry estimated scf accuracy < 0.75974614 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.1 total cpu time spent up to now is 11.4 secs total energy = -558.23108205 Ry Harris-Foulkes estimate = -559.61857481 Ry estimated scf accuracy < 3.96484198 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 14.9 secs total energy = -558.90114107 Ry Harris-Foulkes estimate = -558.91008303 Ry estimated scf accuracy < 0.02172856 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 2.5 total cpu time spent up to now is 18.5 secs total energy = -558.90661476 Ry Harris-Foulkes estimate = -558.90673790 Ry estimated scf accuracy < 0.00023010 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 3.8 total cpu time spent up to now is 22.8 secs total energy = -558.90670105 Ry Harris-Foulkes estimate = -558.90671173 Ry estimated scf accuracy < 0.00002067 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.1 total cpu time spent up to now is 26.1 secs total energy = -558.90670318 Ry Harris-Foulkes estimate = -558.90670499 Ry estimated scf accuracy < 0.00000533 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 1.4 total cpu time spent up to now is 28.9 secs total energy = -558.90670374 Ry Harris-Foulkes estimate = -558.90670382 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-10, avg # of iterations = 2.9 total cpu time spent up to now is 32.6 secs total energy = -558.90670382 Ry Harris-Foulkes estimate = -558.90670382 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 2.4 total cpu time spent up to now is 36.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4081 PWs) bands (ev): -71.8516 -71.8516 -71.8362 -71.8362 -40.7033 -40.7033 -40.6619 -40.6619 -36.2790 -36.2790 -36.2394 -36.2394 -36.2184 -36.2184 -36.1445 -36.1445 0.8946 0.8946 4.2983 4.2983 6.8303 6.8303 7.7257 7.7257 7.7861 7.7861 8.2308 8.2308 9.0647 9.0647 9.1426 9.1426 9.5210 9.5210 9.7952 9.7952 10.6215 10.6215 10.7993 10.7993 12.9778 12.9778 13.2531 13.2531 13.9672 13.9672 15.8020 15.8020 16.1427 16.1427 16.2130 16.2130 16.3817 16.3817 18.7401 18.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1458 ( 4136 PWs) bands (ev): -71.8502 -71.8502 -71.8377 -71.8377 -40.6992 -40.6992 -40.6658 -40.6658 -36.2665 -36.2665 -36.2374 -36.2374 -36.2204 -36.2204 -36.1577 -36.1577 1.0828 1.0828 3.5933 3.5933 7.6365 7.6365 7.8799 7.8799 7.9185 7.9185 8.4123 8.4123 9.1040 9.1040 9.2468 9.2468 9.4028 9.4028 9.5245 9.5245 10.3685 10.3685 10.5108 10.5108 12.6074 12.6074 13.6797 13.6797 14.3977 14.3977 14.9069 14.9069 16.0085 16.0085 16.2877 16.2877 16.6821 16.6821 19.0299 19.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2917 ( 4184 PWs) bands (ev): -71.8464 -71.8464 -71.8416 -71.8416 -40.6887 -40.6887 -40.6759 -40.6759 -36.2334 -36.2334 -36.2322 -36.2322 -36.2257 -36.2257 -36.1918 -36.1918 1.6355 1.6355 2.5122 2.5122 8.2763 8.2763 8.2881 8.2881 8.7336 8.7336 8.7885 8.7885 8.7895 8.7895 8.9159 8.9159 9.5450 9.5450 9.5551 9.5551 9.9468 9.9468 9.9930 9.9930 12.2783 12.2783 13.1475 13.1475 14.7860 14.7860 15.2425 15.2425 15.5575 15.5575 15.9382 15.9382 17.7974 17.7974 19.2245 19.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 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 ( 4141 PWs) bands (ev): -71.8517 -71.8517 -71.8362 -71.8362 -40.7034 -40.7034 -40.6621 -40.6621 -36.2790 -36.2790 -36.2399 -36.2399 -36.2187 -36.2187 -36.1446 -36.1446 1.0751 1.0751 4.1831 4.1831 7.0435 7.0435 7.7995 7.7995 7.9833 7.9833 8.2085 8.2085 8.9599 8.9599 9.0923 9.0923 9.4402 9.4402 9.7794 9.7794 10.6083 10.6083 10.7821 10.7821 12.4956 12.4956 12.8837 12.8837 13.2933 13.2933 15.0607 15.0607 15.8046 15.8046 16.3618 16.3618 17.4472 17.4472 19.0319 19.0319 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 0.1458 ( 4144 PWs) bands (ev): -71.8502 -71.8502 -71.8377 -71.8377 -40.6993 -40.6993 -40.6659 -40.6659 -36.2665 -36.2665 -36.2379 -36.2379 -36.2208 -36.2208 -36.1578 -36.1578 1.2579 1.2579 3.6079 3.6079 7.4162 7.4162 7.9370 7.9370 8.3819 8.3819 8.4009 8.4009 8.9552 8.9552 9.1542 9.1542 9.3159 9.3159 9.5860 9.5860 10.3473 10.3473 10.4840 10.4840 12.5465 12.5465 12.9926 12.9926 13.7149 13.7149 14.7331 14.7331 15.4538 15.4538 16.1203 16.1203 17.7099 17.7099 18.9592 18.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 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 0.2917 ( 4159 PWs) bands (ev): -71.8463 -71.8463 -71.8416 -71.8416 -40.6888 -40.6888 -40.6761 -40.6761 -36.2334 -36.2334 -36.2326 -36.2326 -36.2261 -36.2261 -36.1919 -36.1919 1.7920 1.7920 2.6254 2.6254 7.9475 7.9475 8.3153 8.3153 8.5338 8.5338 8.8173 8.8173 8.8847 8.8847 9.0281 9.0281 9.5028 9.5028 9.6100 9.6100 9.9240 9.9240 9.9880 9.9880 12.4066 12.4066 13.2346 13.2346 14.1091 14.1091 14.5996 14.5996 14.9565 14.9565 15.5086 15.5086 18.2365 18.2365 18.8639 18.8639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4146 PWs) bands (ev): -71.8516 -71.8516 -71.8362 -71.8362 -40.7036 -40.7036 -40.6625 -40.6625 -36.2790 -36.2790 -36.2411 -36.2411 -36.2195 -36.2195 -36.1448 -36.1448 1.5919 1.5919 3.9179 3.9179 7.6301 7.6301 7.8853 7.8853 7.9866 7.9866 8.3881 8.3881 8.7907 8.7907 9.1273 9.1273 9.2036 9.2036 9.8708 9.8708 10.5639 10.5639 10.7542 10.7542 11.1345 11.1345 12.2896 12.2896 12.5829 12.5829 13.9579 13.9579 15.5621 15.5621 16.6231 16.6231 17.4771 17.4771 19.2489 19.2489 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 0.2887 0.1458 ( 4131 PWs) bands (ev): -71.8501 -71.8501 -71.8376 -71.8376 -40.6995 -40.6995 -40.6663 -40.6663 -36.2665 -36.2665 -36.2390 -36.2390 -36.2215 -36.2215 -36.1580 -36.1580 1.7562 1.7562 3.6043 3.6043 7.4511 7.4511 8.0118 8.0118 8.1307 8.1307 8.5411 8.5411 9.0541 9.0541 9.1405 9.1405 9.2554 9.2554 9.7417 9.7417 10.2803 10.2803 10.4251 10.4251 11.5038 11.5038 12.5496 12.5496 12.8510 12.8510 13.4599 13.4599 15.6219 15.6219 16.0933 16.0933 17.8168 17.8168 17.9195 17.9195 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 0.2887 0.2917 ( 4151 PWs) bands (ev): -71.8463 -71.8463 -71.8415 -71.8415 -40.6891 -40.6891 -40.6764 -40.6764 -36.2337 -36.2337 -36.2335 -36.2335 -36.2269 -36.2269 -36.1920 -36.1920 2.2251 2.2251 2.9116 2.9116 7.5595 7.5595 7.9396 7.9396 8.3708 8.3708 8.8149 8.8149 8.9157 8.9157 9.3018 9.3018 9.4959 9.4959 9.7019 9.7019 9.8998 9.8998 10.0016 10.0016 11.9316 11.9316 12.5981 12.5981 13.3686 13.3686 13.8291 13.8291 14.7208 14.7208 15.0319 15.0319 17.6751 17.6751 18.1107 18.1107 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 0.4330-0.0000 ( 4126 PWs) bands (ev): -71.8515 -71.8515 -71.8361 -71.8361 -40.7038 -40.7038 -40.6629 -40.6629 -36.2790 -36.2790 -36.2422 -36.2422 -36.2202 -36.2202 -36.1450 -36.1450 2.3469 2.3469 3.5886 3.5886 7.1597 7.1597 7.8958 7.8958 8.2614 8.2614 8.3650 8.3650 9.2822 9.2822 9.3884 9.3884 9.4659 9.4659 10.0047 10.0047 10.3263 10.3263 10.6102 10.6102 10.7523 10.7523 11.3177 11.3177 11.7693 11.7693 12.9132 12.9132 14.9181 14.9181 16.9404 16.9404 17.4176 17.4176 18.5172 18.5172 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 0.4330 0.1458 ( 4130 PWs) bands (ev): -71.8500 -71.8500 -71.8376 -71.8376 -40.6998 -40.6998 -40.6667 -40.6667 -36.2665 -36.2665 -36.2401 -36.2401 -36.2223 -36.2223 -36.1581 -36.1581 2.4698 2.4698 3.4916 3.4916 7.1850 7.1850 7.8630 7.8630 8.0214 8.0214 8.4800 8.4800 9.2296 9.2296 9.3679 9.3679 9.7524 9.7524 9.8790 9.8790 10.1651 10.1651 10.3347 10.3347 10.7619 10.7619 11.5505 11.5505 12.0516 12.0516 13.0179 13.0179 15.4395 15.4395 15.9272 15.9272 17.1731 17.1731 17.7558 17.7558 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 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2917 ( 4130 PWs) bands (ev): -71.8462 -71.8462 -71.8414 -71.8414 -40.6893 -40.6893 -40.6767 -40.6767 -36.2347 -36.2347 -36.2336 -36.2336 -36.2277 -36.2277 -36.1921 -36.1921 2.7967 2.7967 3.1974 3.1974 7.2332 7.2332 7.4436 7.4436 8.3760 8.3760 8.8233 8.8233 8.9432 8.9432 9.3528 9.3528 9.6258 9.6258 9.8013 9.8013 9.9861 9.9861 10.0647 10.0647 10.8752 10.8752 11.2039 11.2039 13.1298 13.1298 13.9723 13.9723 14.4302 14.4302 15.3333 15.3333 17.1777 17.1777 17.9342 17.9342 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 0.0199 0.0199 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 ( 4122 PWs) bands (ev): -71.8515 -71.8515 -71.8361 -71.8361 -40.7039 -40.7039 -40.6631 -40.6631 -36.2790 -36.2790 -36.2427 -36.2427 -36.2205 -36.2205 -36.1451 -36.1451 3.0787 3.0787 3.1166 3.1166 6.6549 6.6549 7.8805 7.8805 8.3334 8.3334 8.3835 8.3835 9.7057 9.7057 9.8892 9.8892 10.0171 10.0171 10.0562 10.0562 10.1833 10.1833 10.5548 10.5548 10.7495 10.7495 10.7767 10.7767 10.8083 10.8083 12.4144 12.4144 14.6542 14.6542 17.0849 17.0849 17.5256 17.5256 18.0165 18.0165 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 = 0.0000-0.5774 0.1458 ( 4146 PWs) bands (ev): -71.8500 -71.8500 -71.8376 -71.8376 -40.6998 -40.6998 -40.6669 -40.6669 -36.2665 -36.2665 -36.2406 -36.2406 -36.2227 -36.2227 -36.1582 -36.1582 3.1193 3.1193 3.1570 3.1570 6.7249 6.7249 8.0027 8.0027 8.0350 8.0350 8.4646 8.4646 9.5315 9.5315 9.6900 9.6900 9.8237 9.8237 9.9907 9.9907 10.1179 10.1179 10.2503 10.2503 10.5963 10.5963 10.6740 10.6740 11.7076 11.7076 13.0579 13.0579 15.1664 15.1664 15.8323 15.8323 17.0405 17.0405 17.6827 17.6827 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 0.8010 0.8010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2917 ( 4130 PWs) bands (ev): -71.8462 -71.8462 -71.8414 -71.8414 -40.6894 -40.6894 -40.6769 -40.6769 -36.2351 -36.2351 -36.2337 -36.2337 -36.2280 -36.2280 -36.1921 -36.1921 3.1970 3.1970 3.2163 3.2163 6.9438 6.9438 7.3984 7.3984 8.3649 8.3649 8.8169 8.8169 8.9600 8.9600 9.3502 9.3502 9.7526 9.7526 9.9254 9.9254 10.0686 10.0686 10.1477 10.1477 10.3684 10.3684 10.5090 10.5090 12.8624 12.8624 14.2023 14.2023 14.3563 14.3563 15.5182 15.5182 16.9629 16.9629 17.9479 17.9479 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 ( 4147 PWs) bands (ev): -71.8516 -71.8516 -71.8362 -71.8362 -40.7035 -40.7035 -40.6624 -40.6624 -36.2790 -36.2790 -36.2407 -36.2407 -36.2193 -36.2193 -36.1448 -36.1448 1.4242 1.4242 3.9990 3.9990 7.4496 7.4496 7.8413 7.8413 8.1332 8.1332 8.3107 8.3107 8.8334 8.8334 9.0481 9.0481 9.2431 9.2431 9.8514 9.8514 10.5811 10.5811 10.7595 10.7595 11.4207 11.4207 12.3957 12.3957 12.7133 12.7133 15.0421 15.0421 15.4249 15.4249 15.7920 15.7920 18.4570 18.4570 18.8879 18.8879 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 0.1458 ( 4130 PWs) bands (ev): -71.8501 -71.8501 -71.8376 -71.8376 -40.6995 -40.6995 -40.6662 -40.6662 -36.2665 -36.2665 -36.2387 -36.2387 -36.2213 -36.2213 -36.1579 -36.1579 1.5951 1.5951 3.6135 3.6135 7.4202 7.4202 7.9591 7.9591 8.3294 8.3294 8.6802 8.6802 8.8306 8.8306 9.0124 9.0124 9.3253 9.3253 9.7057 9.7057 10.3028 10.3028 10.4415 10.4415 11.9068 11.9068 12.3630 12.3630 13.0422 13.0422 14.4743 14.4743 14.7875 14.7875 16.2512 16.2512 18.3351 18.3351 18.8283 18.8283 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 0.9274 0.9274 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 0.2917 ( 4142 PWs) bands (ev): -71.8463 -71.8463 -71.8415 -71.8415 -40.6890 -40.6890 -40.6763 -40.6763 -36.2335 -36.2335 -36.2333 -36.2333 -36.2267 -36.2267 -36.1920 -36.1920 2.0874 2.0874 2.8259 2.8259 7.6687 7.6687 8.1067 8.1067 8.4019 8.4019 8.7322 8.7322 8.8898 8.8898 9.2728 9.2728 9.5359 9.5359 9.6477 9.6477 9.9077 9.9077 9.9910 9.9910 12.4590 12.4590 12.7214 12.7214 13.4631 13.4631 13.6472 13.6472 14.4018 14.4018 15.5114 15.5114 18.6496 18.6496 18.7192 18.7192 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 0.3608-0.0000 ( 4131 PWs) bands (ev): -71.8515 -71.8515 -71.8361 -71.8361 -40.7037 -40.7037 -40.6628 -40.6628 -36.2790 -36.2790 -36.2419 -36.2419 -36.2200 -36.2200 -36.1450 -36.1450 2.0644 2.0644 3.7338 3.7338 7.5943 7.5943 7.8944 7.8944 8.1305 8.1305 8.2920 8.2920 9.0200 9.0200 9.1389 9.1389 9.3108 9.3108 10.0416 10.0416 10.3257 10.3257 10.6228 10.6228 10.7456 10.7456 11.4955 11.4955 12.2489 12.2489 13.9868 13.9868 15.0491 15.0491 15.5756 15.5756 17.8242 17.8242 18.3405 18.3405 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 0.1458 ( 4140 PWs) bands (ev): -71.8501 -71.8501 -71.8376 -71.8376 -40.6997 -40.6997 -40.6666 -40.6666 -36.2665 -36.2665 -36.2398 -36.2398 -36.2221 -36.2221 -36.1581 -36.1581 2.2058 2.2058 3.5646 3.5646 7.5787 7.5787 7.7358 7.7358 8.0980 8.0980 8.4761 8.4761 8.8249 8.8249 9.3257 9.3257 9.6469 9.6469 9.8990 9.8990 10.1924 10.1924 10.3679 10.3679 10.9058 10.9058 11.7978 11.7978 12.3256 12.3256 13.5541 13.5541 14.5868 14.5868 16.0691 16.0691 18.1357 18.1357 18.6212 18.6212 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 0.2917 ( 4135 PWs) bands (ev): -71.8462 -71.8462 -71.8415 -71.8415 -40.6893 -40.6893 -40.6766 -40.6766 -36.2344 -36.2344 -36.2335 -36.2335 -36.2275 -36.2275 -36.1921 -36.1921 2.5955 2.5955 3.1182 3.1182 7.4580 7.4580 7.6068 7.6068 8.3796 8.3796 8.6626 8.6626 8.8837 8.8837 9.3980 9.3980 9.6285 9.6285 9.7224 9.7224 9.9706 9.9706 10.0537 10.0537 11.3546 11.3546 11.9501 11.9501 12.3990 12.3990 13.2762 13.2762 14.5353 14.5353 16.0152 16.0152 18.0997 18.0997 18.6660 18.6660 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 0.5052-0.0000 ( 4125 PWs) bands (ev): -71.8515 -71.8515 -71.8361 -71.8361 -40.7039 -40.7039 -40.6631 -40.6631 -36.2790 -36.2790 -36.2427 -36.2427 -36.2205 -36.2205 -36.1451 -36.1451 2.8224 2.8224 3.4000 3.4000 6.8529 6.8529 7.7865 7.7865 8.2200 8.2200 8.4730 8.4730 9.3072 9.3072 9.4882 9.4882 9.8343 9.8343 10.1211 10.1211 10.3946 10.3946 10.5837 10.5837 10.6853 10.6853 10.8247 10.8247 11.3552 11.3552 13.0439 13.0439 14.4192 14.4192 15.6326 15.6326 17.3917 17.3917 18.1259 18.1259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1458 ( 4133 PWs) bands (ev): -71.8500 -71.8500 -71.8375 -71.8375 -40.6998 -40.6998 -40.6669 -40.6669 -36.2665 -36.2665 -36.2406 -36.2406 -36.2227 -36.2227 -36.1582 -36.1582 2.9034 2.9034 3.3810 3.3810 6.9357 6.9357 7.7869 7.7869 8.2268 8.2268 8.3887 8.3887 9.1155 9.1155 9.5324 9.5324 9.8625 9.8625 9.9675 9.9675 10.1885 10.1885 10.4003 10.4003 10.6357 10.6357 11.0894 11.0894 11.3480 11.3480 13.5705 13.5705 14.2906 14.2906 15.4941 15.4941 18.2165 18.2165 18.4246 18.4246 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 0.2917 ( 4129 PWs) bands (ev): -71.8462 -71.8462 -71.8414 -71.8414 -40.6894 -40.6894 -40.6769 -40.6769 -36.2351 -36.2351 -36.2336 -36.2336 -36.2281 -36.2281 -36.1921 -36.1921 3.0982 3.0982 3.2878 3.2878 7.1348 7.1348 7.4661 7.4661 8.3705 8.3705 8.6650 8.6650 8.8849 8.8849 9.3719 9.3719 9.6844 9.6844 9.8409 9.8409 10.0543 10.0543 10.1997 10.1997 10.5494 10.5494 10.7595 10.7595 12.1190 12.1190 13.0988 13.0988 15.0552 15.0552 16.3722 16.3722 17.6164 17.6164 18.4590 18.4590 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 0.1657 0.1657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4129 PWs) bands (ev): -71.8515 -71.8515 -71.8361 -71.8361 -40.7039 -40.7039 -40.6631 -40.6631 -36.2789 -36.2789 -36.2427 -36.2427 -36.2205 -36.2205 -36.1451 -36.1451 2.7159 2.7159 3.5335 3.5335 7.1536 7.1536 7.8099 7.8099 7.8606 7.8606 8.7080 8.7080 8.8529 8.8529 9.2038 9.2038 9.7690 9.7690 10.1227 10.1227 10.4155 10.4155 10.5979 10.5979 10.7189 10.7189 10.9483 10.9483 11.9529 11.9529 13.9860 13.9860 14.1537 14.1537 14.2173 14.2173 16.8516 16.8516 19.5939 19.5939 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 0.1458 ( 4133 PWs) bands (ev): -71.8500 -71.8500 -71.8375 -71.8375 -40.6998 -40.6998 -40.6669 -40.6669 -36.2665 -36.2665 -36.2406 -36.2406 -36.2227 -36.2227 -36.1582 -36.1582 2.8098 2.8098 3.4819 3.4819 7.2630 7.2630 7.7558 7.7558 7.9376 7.9376 8.5914 8.5914 8.7173 8.7173 9.3709 9.3709 9.8318 9.8318 10.0386 10.0386 10.1964 10.1964 10.4600 10.4600 10.6165 10.6165 11.1741 11.1741 11.8881 11.8881 12.9399 12.9399 14.1861 14.1861 15.6019 15.6019 17.9096 17.9096 19.6741 19.6741 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 0.4330 0.2917 ( 4135 PWs) bands (ev): -71.8462 -71.8462 -71.8414 -71.8414 -40.6895 -40.6895 -40.6769 -40.6769 -36.2351 -36.2351 -36.2336 -36.2336 -36.2282 -36.2282 -36.1922 -36.1922 3.0474 3.0474 3.3115 3.3115 7.4011 7.4011 7.5335 7.5335 8.3033 8.3033 8.5123 8.5123 8.8059 8.8059 9.3949 9.3949 9.6247 9.6247 9.7999 9.7999 10.0460 10.0460 10.2131 10.2131 10.7443 10.7443 11.2453 11.2453 11.5991 11.5991 12.1549 12.1549 15.4232 15.4232 16.7048 16.7048 19.0993 19.0993 19.3563 19.3563 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 ( 4134 PWs) bands (ev): -71.8515 -71.8515 -71.8361 -71.8361 -40.7039 -40.7039 -40.6632 -40.6632 -36.2789 -36.2789 -36.2431 -36.2431 -36.2208 -36.2208 -36.1452 -36.1452 3.2064 3.2064 3.3151 3.3151 6.8377 6.8377 7.6254 7.6254 7.7901 7.7901 8.7078 8.7078 9.0176 9.0176 9.2261 9.2261 9.8049 9.8049 10.2775 10.2775 10.5719 10.5719 10.7479 10.7479 10.7514 10.7514 10.9893 10.9893 11.8421 11.8421 13.3061 13.3061 13.4565 13.4565 14.1819 14.1819 16.6019 16.6019 19.6309 19.6309 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 0.1458 ( 4126 PWs) bands (ev): -71.8500 -71.8500 -71.8375 -71.8375 -40.6999 -40.6999 -40.6670 -40.6670 -36.2665 -36.2665 -36.2409 -36.2409 -36.2229 -36.2229 -36.1583 -36.1583 3.2396 3.2396 3.3315 3.3315 7.0356 7.0356 7.6282 7.6282 7.8385 7.8385 8.6470 8.6470 8.9431 8.9431 9.3300 9.3300 9.8101 9.8101 10.1335 10.1335 10.2860 10.2860 10.6114 10.6114 10.6813 10.6813 10.8474 10.8474 11.4268 11.4268 12.6440 12.6440 14.3771 14.3771 15.1225 15.1225 17.6420 17.6420 19.7607 19.7607 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 0.2917 ( 4128 PWs) bands (ev): -71.8461 -71.8461 -71.8414 -71.8414 -40.6895 -40.6895 -40.6770 -40.6770 -36.2354 -36.2354 -36.2336 -36.2336 -36.2285 -36.2285 -36.1922 -36.1922 3.3053 3.3053 3.3482 3.3482 7.3981 7.3981 7.5754 7.5754 8.1592 8.1592 8.5896 8.5896 8.8422 8.8422 9.2481 9.2481 9.6196 9.6196 9.7769 9.7769 9.9553 9.9553 10.2110 10.2110 10.6706 10.6706 10.8616 10.8616 11.3438 11.3438 11.8633 11.8633 16.0600 16.0600 16.6493 16.6493 19.0258 19.0258 19.7633 19.7633 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 13.0768 ev ! total energy = -558.90670382 Ry Harris-Foulkes estimate = -558.90670382 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -307.24527806 Ry hartree contribution = 174.73731879 Ry xc contribution = -86.47834554 Ry ewald contribution = -339.92025806 Ry smearing contrib. (-TS) = -0.00014096 Ry convergence has been achieved in 9 iterations Writing output data file SbPd.save init_run : 1.17s CPU 1.38s WALL ( 1 calls) electrons : 32.24s CPU 32.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.89s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.79s CPU 26.19s WALL ( 9 calls) sum_band : 5.35s CPU 5.40s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.03s CPU 1.07s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 570 calls) cegterg : 24.51s CPU 24.78s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.14s WALL ( 270 calls) addusdens : 0.81s CPU 0.82s WALL ( 9 calls) Called by *egterg: h_psi : 16.36s CPU 16.53s WALL ( 1015 calls) s_psi : 1.00s CPU 1.05s WALL ( 1015 calls) g_psi : 0.02s CPU 0.04s WALL ( 715 calls) cdiaghg : 5.55s CPU 5.59s WALL ( 985 calls) cegterg:over : 0.75s CPU 0.73s WALL ( 715 calls) cegterg:upda : 0.58s CPU 0.58s WALL ( 715 calls) cegterg:last : 0.25s CPU 0.23s WALL ( 270 calls) cdiaghg:chol : 0.37s CPU 0.33s WALL ( 985 calls) cdiaghg:inve : 0.24s CPU 0.20s WALL ( 985 calls) cdiaghg:para : 0.32s CPU 0.32s WALL ( 1970 calls) Called by h_psi: h_psi:vloc : 13.86s CPU 14.05s WALL ( 1015 calls) h_psi:vnl : 2.44s CPU 2.44s WALL ( 1015 calls) add_vuspsi : 1.24s CPU 1.23s WALL ( 1015 calls) General routines calbec : 1.56s CPU 1.56s WALL ( 1285 calls) fft : 0.13s CPU 0.13s WALL ( 294 calls) ffts : 0.03s CPU 0.01s WALL ( 76 calls) fftw : 14.88s CPU 15.10s WALL ( 193132 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 5.52s CPU 5.48s WALL ( 193502 calls) PWSCF : 36.51s CPU 38.57s WALL This run was terminated on: 21: 6:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=