Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 113 42 12 4549 1027 158 Max 114 43 13 4553 1040 161 Sum 4069 1519 433 163837 37183 5731 bravais-lattice index = 14 lattice parameter (alat) = 8.2337 a.u. unit-cell volume = 377.4475 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.233725 celldm(2)= 1.000000 celldm(3)= 0.780795 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 0.780795 ) 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 1.280747 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 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 ) ( -0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( -0.3903973 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1600933), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.3201867), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.4802800), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.6403733), wk = 0.0025510 k( 6) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0153061 k( 7) = ( 0.0000000 0.1649572 0.1600933), wk = 0.0306122 k( 8) = ( 0.0000000 0.1649572 0.3201867), wk = 0.0306122 k( 9) = ( 0.0000000 0.1649572 0.4802800), wk = 0.0306122 k( 10) = ( 0.0000000 0.1649572 -0.6403733), wk = 0.0153061 k( 11) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0153061 k( 12) = ( 0.0000000 0.3299144 0.1600933), wk = 0.0306122 k( 13) = ( 0.0000000 0.3299144 0.3201867), wk = 0.0306122 k( 14) = ( 0.0000000 0.3299144 0.4802800), wk = 0.0306122 k( 15) = ( 0.0000000 0.3299144 -0.6403733), wk = 0.0153061 k( 16) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0153061 k( 17) = ( 0.0000000 0.4948717 0.1600933), wk = 0.0306122 k( 18) = ( 0.0000000 0.4948717 0.3201867), wk = 0.0306122 k( 19) = ( 0.0000000 0.4948717 0.4802800), wk = 0.0306122 k( 20) = ( 0.0000000 0.4948717 -0.6403733), wk = 0.0153061 k( 21) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0153061 k( 22) = ( 0.1428571 0.2474358 0.1600933), wk = 0.0306122 k( 23) = ( 0.1428571 0.2474358 0.3201867), wk = 0.0306122 k( 24) = ( 0.1428571 0.2474358 0.4802800), wk = 0.0306122 k( 25) = ( 0.1428571 0.2474358 -0.6403733), wk = 0.0153061 k( 26) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0306122 k( 27) = ( 0.1428571 0.4123930 0.1600933), wk = 0.0612245 k( 28) = ( 0.1428571 0.4123930 0.3201867), wk = 0.0612245 k( 29) = ( 0.1428571 0.4123930 0.4802800), wk = 0.0612245 k( 30) = ( 0.1428571 0.4123930 -0.6403733), wk = 0.0306122 k( 31) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0153061 k( 32) = ( 0.1428571 0.5773503 0.1600933), wk = 0.0306122 k( 33) = ( 0.1428571 0.5773503 0.3201867), wk = 0.0306122 k( 34) = ( 0.1428571 0.5773503 0.4802800), wk = 0.0306122 k( 35) = ( 0.1428571 0.5773503 -0.6403733), wk = 0.0153061 k( 36) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0153061 k( 37) = ( 0.2857143 0.4948717 0.1600933), wk = 0.0306122 k( 38) = ( 0.2857143 0.4948717 0.3201867), wk = 0.0306122 k( 39) = ( 0.2857143 0.4948717 0.4802800), wk = 0.0306122 k( 40) = ( 0.2857143 0.4948717 -0.6403733), wk = 0.0153061 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0025510 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0153061 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0306122 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0306122 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0153061 k( 11) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0153061 k( 12) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0306122 k( 13) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 14) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0306122 k( 15) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0153061 k( 16) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0153061 k( 17) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0306122 k( 18) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 19) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0306122 k( 20) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0153061 k( 21) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0153061 k( 22) = ( 0.1428571 0.1428571 0.1250000), wk = 0.0306122 k( 23) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0306122 k( 24) = ( 0.1428571 0.1428571 0.3750000), wk = 0.0306122 k( 25) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0153061 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0306122 k( 27) = ( 0.1428571 0.2857143 0.1250000), wk = 0.0612245 k( 28) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 29) = ( 0.1428571 0.2857143 0.3750000), wk = 0.0612245 k( 30) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0306122 k( 31) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0153061 k( 32) = ( 0.1428571 0.4285714 0.1250000), wk = 0.0306122 k( 33) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0306122 k( 34) = ( 0.1428571 0.4285714 0.3750000), wk = 0.0306122 k( 35) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0153061 k( 36) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0153061 k( 37) = ( 0.2857143 0.2857143 0.1250000), wk = 0.0306122 k( 38) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0306122 k( 39) = ( 0.2857143 0.2857143 0.3750000), wk = 0.0306122 k( 40) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0153061 Dense grid: 163837 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 37183 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 262, 16) NL pseudopotentials 0.06 Mb ( 131, 28) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4551) G-vector shells 0.02 Mb ( 2004) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 262, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 7.99969, renormalised to 8.00000 Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 12.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3.6 secs total energy = -58.54595220 Ry Harris-Foulkes estimate = -58.54449525 Ry estimated scf accuracy < 0.00891401 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.6 secs total energy = -58.54637391 Ry Harris-Foulkes estimate = -58.54616316 Ry estimated scf accuracy < 0.00083498 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.7 total cpu time spent up to now is 5.9 secs total energy = -58.54651476 Ry Harris-Foulkes estimate = -58.54650439 Ry estimated scf accuracy < 0.00001583 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.5 total cpu time spent up to now is 7.3 secs total energy = -58.54651631 Ry Harris-Foulkes estimate = -58.54652127 Ry estimated scf accuracy < 0.00001417 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.3 total cpu time spent up to now is 8.3 secs total energy = -58.54651681 Ry Harris-Foulkes estimate = -58.54651688 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4681 PWs) bands (ev): -102.4510-102.4510-102.4507-102.4507 -5.2551 -5.2551 1.9385 1.9385 1.9393 1.9393 3.7068 3.7068 3.9242 3.9242 4.7081 4.7086 occupation numbers 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 0.0000 0.1601 ( 4651 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -5.0806 -5.0806 2.1081 2.1081 2.1089 2.1089 2.7582 2.7582 3.8357 3.8358 4.8093 4.8094 occupation numbers 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 0.0000 0.3202 ( 4662 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.5579 -4.5579 0.8462 0.8462 2.6049 2.6049 2.6057 2.6057 4.1355 4.1356 5.0159 5.0164 occupation numbers 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 0.0000 0.4803 ( 4650 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.6903 -3.6903 -0.9575 -0.9575 3.3805 3.3805 3.3814 3.3814 4.6377 4.6377 4.9556 4.9557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6404 ( 4662 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -2.4846 -2.4846 -2.4846 -2.4846 4.2907 4.2907 4.2907 4.2907 4.2917 4.2917 4.2917 4.2917 occupation numbers 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 0.1650-0.0000 ( 4617 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -5.0771 -5.0771 0.8270 0.8270 1.5958 1.5958 4.0218 4.0218 4.0714 4.0714 5.0631 5.0632 occupation numbers 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 0.1650 0.1601 ( 4634 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.9029 -4.9029 0.9913 0.9913 1.7697 1.7697 2.9122 2.9122 4.1643 4.1643 5.1813 5.1814 occupation numbers 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 0.1650 0.3202 ( 4652 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.3813 -4.3813 0.9871 0.9871 1.5077 1.5077 2.2823 2.2823 4.4846 4.4846 5.3025 5.3025 occupation numbers 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 0.1650 0.4803 ( 4651 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.5155 -3.5155 -0.7924 -0.7924 2.2855 2.2855 3.0973 3.0973 4.4130 4.4130 5.0389 5.0389 occupation numbers 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 0.1650-0.6404 ( 4650 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -2.3132 -2.3132 -2.3132 -2.3132 3.3231 3.3231 3.3231 3.3231 4.1115 4.1115 4.1115 4.1115 occupation numbers 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 0.3299-0.0000 ( 4640 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.5522 -4.5522 -0.8026 -0.8026 1.0677 1.0677 3.5957 3.5957 4.4884 4.4884 6.3115 6.3115 occupation numbers 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 0.3299 0.1601 ( 4650 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.3790 -4.3790 -0.6344 -0.6344 1.2469 1.2469 3.3407 3.3407 3.7669 3.7669 6.2163 6.2164 occupation numbers 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 0.3299 0.3202 ( 4639 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.8608 -3.8608 -0.1420 -0.1420 1.5059 1.5059 1.7786 1.7786 4.0926 4.0926 4.9631 4.9632 occupation numbers 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 0.3299 0.4803 ( 4653 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.0018 -3.0018 -0.3332 -0.3332 0.7581 0.7581 2.6398 2.6398 3.2287 3.2287 4.9425 5.0203 occupation numbers 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 0.3299-0.6404 ( 4666 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -1.8125 -1.8125 -1.8125 -1.8125 1.8627 1.8627 1.8627 1.8627 3.7717 3.7717 3.7717 3.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4638 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.7521 -3.7521 -2.2102 -2.2102 0.7550 0.7550 3.3005 3.3005 5.0344 5.0344 6.6093 6.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1601 ( 4644 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.5818 -3.5818 -2.0369 -2.0369 0.9368 0.9368 3.4200 3.4200 4.0262 4.0262 5.4995 5.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3202 ( 4654 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.0727 -3.0727 -1.5216 -1.5216 1.4775 1.4775 2.1762 2.1762 3.6774 3.6774 4.0002 4.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.4803 ( 4647 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -2.2315 -2.2315 -0.7023 -0.7023 0.4972 0.4972 2.0396 2.0396 2.3600 2.3600 4.6524 4.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6404 ( 4646 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -1.0851 -1.0851 -1.0851 -1.0851 0.5891 0.5891 0.5891 0.5891 3.5428 3.5428 3.5428 3.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4632 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.7251 -4.7251 -0.2255 -0.2255 0.8388 0.8388 4.3554 4.3554 4.6153 4.6153 4.9168 4.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1601 ( 4635 PWs) bands (ev): -102.4510-102.4510-102.4508-102.4508 -4.5515 -4.5515 -0.0613 -0.0613 1.0193 1.0193 3.2107 3.2107 4.7777 4.7777 5.0093 5.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3202 ( 4634 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -4.0320 -4.0320 0.4091 0.4091 1.3600 1.3600 1.5551 1.5551 4.8930 4.8931 5.0727 5.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.4803 ( 4651 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.1705 -3.1705 -0.4745 -0.4745 1.2743 1.2743 2.4239 2.4239 3.6760 3.6760 4.8247 4.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6404 ( 4660 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -1.9762 -1.9762 -1.9762 -1.9762 2.3572 2.3572 2.3574 2.3574 3.5813 3.5813 3.5818 3.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4653 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -4.0453 -4.0453 -1.5513 -1.5513 0.1660 0.1660 4.3994 4.3994 4.8679 4.8679 6.1741 6.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2104 0.2104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1601 ( 4641 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.8735 -3.8735 -1.3830 -1.3830 0.3494 0.3494 3.7485 3.7485 4.5758 4.5758 5.7795 5.7795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3202 ( 4646 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.3595 -3.3595 -0.8845 -0.8845 0.8958 0.8958 1.9480 1.9480 4.1326 4.1326 5.0484 5.0484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.4803 ( 4647 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -2.5090 -2.5090 -0.1939 -0.1939 0.3475 0.3475 1.7942 1.7942 2.5548 2.5548 4.4736 4.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.6404 ( 4646 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -1.3384 -1.3384 -1.3384 -1.3384 1.1474 1.1474 1.1475 1.1475 3.0138 3.0138 3.0142 3.0142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4670 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.3527 -3.3527 -2.5055 -2.5055 -0.0476 -0.0476 4.2699 4.2699 5.2831 5.2831 6.3241 6.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1601 ( 4650 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.1849 -3.1849 -2.3316 -2.3316 0.1361 0.1361 4.1177 4.1177 4.5984 4.5984 5.2117 5.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7062 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3202 ( 4655 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -2.6831 -2.6831 -1.8142 -1.8142 0.6841 0.6841 2.4876 2.4876 3.4593 3.4593 4.9006 4.9006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.4803 ( 4647 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -1.8556 -1.8556 -0.9761 -0.9761 0.8204 0.8204 1.5883 1.5883 1.7589 1.7589 4.3218 4.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.6404 ( 4646 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -0.7528 -0.7528 -0.7527 -0.7527 0.3310 0.3310 0.3310 0.3310 2.8192 2.8192 2.8196 2.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4676 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -3.2680 -3.2680 -2.2883 -2.2883 -0.7561 -0.7561 5.4234 5.4234 5.7513 5.7514 6.1838 6.1838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1601 ( 4662 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -3.0988 -3.0988 -2.1214 -2.1214 -0.5665 -0.5665 4.3474 4.3474 5.1172 5.1173 6.0055 6.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3202 ( 4637 PWs) bands (ev): -102.4509-102.4509-102.4508-102.4508 -2.5934 -2.5934 -1.6245 -1.6245 -0.0000 -0.0000 2.6061 2.6061 3.4612 3.4612 5.5781 5.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.4803 ( 4646 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -1.7605 -1.7605 -0.8209 -0.8209 0.9344 0.9344 0.9351 0.9351 1.8242 1.8242 3.8095 3.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.6404 ( 4642 PWs) bands (ev): -102.4509-102.4509-102.4509-102.4509 -0.6522 -0.6522 -0.6521 -0.6521 0.4493 0.4493 0.4493 0.4493 2.2198 2.2198 2.2203 2.2203 occupation numbers 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 0.1480 ev ! total energy = -58.54651700 Ry Harris-Foulkes estimate = -58.54651700 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.37595915 Ry hartree contribution = 15.24947423 Ry xc contribution = -10.81824303 Ry ewald contribution = -15.60172045 Ry smearing contrib. (-TS) = -0.00006859 Ry convergence has been achieved in 6 iterations Writing output data file Be.save init_run : 0.69s CPU 0.75s WALL ( 1 calls) electrons : 8.42s CPU 8.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.46s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 6.92s CPU 7.15s WALL ( 7 calls) sum_band : 1.31s CPU 1.33s WALL ( 7 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.05s CPU 0.06s WALL ( 7 calls) newd : 0.07s CPU 0.07s WALL ( 7 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 600 calls) cegterg : 6.77s CPU 6.91s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.04s WALL ( 280 calls) addusdens : 0.08s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 5.36s CPU 5.50s WALL ( 1048 calls) s_psi : 0.04s CPU 0.04s WALL ( 1048 calls) g_psi : 0.01s CPU 0.01s WALL ( 728 calls) cdiaghg : 1.36s CPU 1.37s WALL ( 968 calls) cegterg:over : 0.11s CPU 0.11s WALL ( 728 calls) cegterg:upda : 0.12s CPU 0.11s WALL ( 728 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 280 calls) cdiaghg:chol : 0.10s CPU 0.09s WALL ( 968 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 968 calls) cdiaghg:para : 0.12s CPU 0.11s WALL ( 1936 calls) Called by h_psi: h_psi:vloc : 5.21s CPU 5.36s WALL ( 1048 calls) h_psi:vnl : 0.14s CPU 0.13s WALL ( 1048 calls) add_vuspsi : 0.05s CPU 0.05s WALL ( 1048 calls) General routines calbec : 0.10s CPU 0.11s WALL ( 1328 calls) fft : 0.11s CPU 0.11s WALL ( 210 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 5.67s CPU 5.80s WALL ( 56340 calls) interpolate : 0.04s CPU 0.04s WALL ( 56 calls) Parallel routines fft_scatter : 1.99s CPU 2.01s WALL ( 56606 calls) PWSCF : 10.10s CPU 11.42s WALL This run was terminated on: 14:23: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=