Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:46 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 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 14 14 4 416 416 68 Max 15 15 5 423 423 75 Sum 511 511 163 15025 15025 2539 bravais-lattice index = 14 lattice parameter (alat) = 6.1076 a.u. unit-cell volume = 314.2129 (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 = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.107594 celldm(2)= 1.000000 celldm(3)= 1.592512 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 1.592512 ) 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 0.627939 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1255877), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2511754), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1255877), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2511754), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1255877), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2511754), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1255877), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2511754), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1255877), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2511754), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1255877), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2511754), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1255877), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2511754), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1255877), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2511754), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1255877), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2511754), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1255877), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2511754), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1255877), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2511754), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1255877), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2511754), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1255877), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2511754), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1255877), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2511754), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1255877), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2511754), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1255877), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2511754), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1255877), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2511754), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1255877), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2511754), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1255877), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2511754), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 15025 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 116, 16) NL pseudopotentials 0.03 Mb ( 58, 32) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 423) G-vector shells 0.00 Mb ( 187) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 116, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 32, 2, 16) Arrays for rho mixing 0.18 Mb ( 1458, 8) Initial potential from superposition of free atoms starting charge 7.99567, renormalised to 8.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 5.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.8 total cpu time spent up to now is 2.7 secs total energy = -19.60979652 Ry Harris-Foulkes estimate = -19.61968121 Ry estimated scf accuracy < 0.02456541 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.1 total cpu time spent up to now is 3.3 secs total energy = -19.61135765 Ry Harris-Foulkes estimate = -19.61145554 Ry estimated scf accuracy < 0.00060820 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 3.7 total cpu time spent up to now is 4.4 secs total energy = -19.61183379 Ry Harris-Foulkes estimate = -19.61188890 Ry estimated scf accuracy < 0.00009487 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.6 total cpu time spent up to now is 5.2 secs total energy = -19.61185669 Ry Harris-Foulkes estimate = -19.61185657 Ry estimated scf accuracy < 0.00000586 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-08, avg # of iterations = 4.4 total cpu time spent up to now is 6.3 secs total energy = -19.61185896 Ry Harris-Foulkes estimate = -19.61185955 Ry estimated scf accuracy < 0.00000186 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 1.5 total cpu time spent up to now is 7.0 secs total energy = -19.61185879 Ry Harris-Foulkes estimate = -19.61185917 Ry estimated scf accuracy < 0.00000078 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -19.61185883 Ry Harris-Foulkes estimate = -19.61185888 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-10, avg # of iterations = 4.3 total cpu time spent up to now is 8.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1833 PWs) bands (ev): 2.5561 2.5561 5.3653 5.3653 9.1949 9.1949 9.2944 9.2944 9.3989 9.3989 9.4546 9.4547 9.8870 9.8870 10.0017 10.0018 occupation numbers 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 0.1256 ( 1864 PWs) bands (ev): 2.8779 2.8779 5.2904 5.2904 8.9317 8.9318 9.0582 9.0582 9.1255 9.1255 9.1754 9.1754 9.6630 9.6630 9.7617 9.7617 occupation numbers 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 0.2512 ( 1870 PWs) bands (ev): 3.7433 3.7433 4.7643 4.7643 8.3987 8.3987 8.6481 8.6481 9.0146 9.0146 9.0889 9.0889 9.2564 9.2564 9.3367 9.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1858 PWs) bands (ev): 2.8891 2.8891 5.6646 5.6646 8.6322 8.6322 8.8272 8.8273 9.5766 9.5766 9.6476 9.6477 9.9113 9.9116 10.2368 10.2394 occupation numbers 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 0.1283 0.1256 ( 1861 PWs) bands (ev): 3.1980 3.1980 5.6045 5.6045 8.3107 8.3107 8.6662 8.6662 9.2349 9.2350 9.3661 9.3661 9.7007 9.7007 9.9885 9.9885 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 0.1283 0.2512 ( 1866 PWs) bands (ev): 4.0366 4.0366 5.0619 5.0619 7.9985 7.9985 8.4675 8.4675 8.8786 8.8786 9.2911 9.2911 9.3124 9.3124 9.5657 9.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2054 0.2054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1864 PWs) bands (ev): 3.7912 3.7912 6.2831 6.2831 7.7051 7.7051 7.9529 7.9529 9.1720 9.1720 9.7121 9.7121 9.8155 9.8155 10.5316 10.5317 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 0.2566 0.1256 ( 1877 PWs) bands (ev): 4.0436 4.0436 6.2840 6.2840 7.3767 7.3767 8.0555 8.0555 8.9493 8.9493 9.5775 9.5775 9.6981 9.6981 10.6616 10.6618 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 0.2566 0.2512 ( 1879 PWs) bands (ev): 4.7424 4.7424 5.6860 5.6860 7.4661 7.4661 8.0614 8.0614 8.6299 8.6299 9.1355 9.1355 9.8471 9.8471 10.2516 10.2516 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 0.3849-0.0000 ( 1890 PWs) bands (ev): 4.9207 4.9207 6.2989 6.2989 6.7971 6.7971 7.8266 7.8266 9.1961 9.1961 9.2809 9.2809 9.4241 9.4241 11.9113 11.9135 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 0.3849 0.1256 ( 1877 PWs) bands (ev): 4.9972 4.9972 6.3066 6.3066 6.8434 6.8434 7.8225 7.8225 8.9425 8.9425 9.4471 9.4471 9.6073 9.6073 11.8432 11.8434 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 0.3849 0.2512 ( 1878 PWs) bands (ev): 5.3028 5.3028 5.8562 5.8562 7.2584 7.2584 7.7719 7.7719 8.9245 8.9245 9.3452 9.3452 10.0921 10.0921 11.0065 11.0065 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 0.5132-0.0000 ( 1888 PWs) bands (ev): 5.6748 5.6748 5.9717 5.9717 6.3092 6.3092 7.9886 7.9886 8.9441 8.9441 9.1901 9.1901 9.7355 9.7355 13.1514 13.1516 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 0.5132 0.1256 ( 1891 PWs) bands (ev): 5.4104 5.4104 5.9645 5.9645 6.9216 6.9216 7.4683 7.4683 9.2245 9.2245 9.5264 9.5264 9.8050 9.8050 12.7428 12.7429 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 0.5132 0.2512 ( 1880 PWs) bands (ev): 5.3825 5.3825 5.7428 5.7428 7.1792 7.1792 7.5332 7.5332 9.5472 9.5472 10.0393 10.0393 10.1154 10.1154 11.3202 11.3202 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 = 0.1111 0.1925-0.0000 ( 1857 PWs) bands (ev): 3.5131 3.5131 6.1691 6.1691 8.0192 8.0192 8.0422 8.0422 9.3184 9.3184 9.5961 9.5961 10.1630 10.1631 10.2721 10.2727 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 = 0.1111 0.1925 0.1256 ( 1866 PWs) bands (ev): 3.7894 3.7894 6.1491 6.1491 7.6111 7.6111 8.1290 8.1290 9.1160 9.1160 9.4751 9.4751 9.7376 9.7376 10.3675 10.3675 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 = 0.1111 0.1925 0.2512 ( 1879 PWs) bands (ev): 4.5507 4.5507 5.5530 5.5530 7.5788 7.5788 8.1715 8.1715 8.6338 8.6338 9.1118 9.1118 9.7411 9.7411 10.0247 10.0247 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 = 0.1111 0.3208-0.0000 ( 1865 PWs) bands (ev): 4.5802 4.5802 6.6350 6.6350 7.1350 7.1350 7.5447 7.5447 9.0381 9.0381 9.1247 9.1247 9.8080 9.8080 10.9891 10.9891 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 = 0.1111 0.3208 0.1256 ( 1872 PWs) bands (ev): 4.7580 4.7580 6.6764 6.6764 6.9428 6.9428 7.6849 7.6849 8.7751 8.7751 9.3564 9.3564 9.6013 9.6013 11.0038 11.0039 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 = 0.1111 0.3208 0.2512 ( 1878 PWs) bands (ev): 5.2650 5.2650 6.0043 6.0043 7.3801 7.3801 7.8685 7.8685 8.4807 8.4807 8.9045 8.9045 10.0014 10.0014 10.6648 10.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0893 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1884 PWs) bands (ev): 5.6165 5.6165 6.3424 6.3424 6.5033 6.5033 7.6784 7.6784 8.8042 8.8042 9.3330 9.3330 9.5527 9.5527 12.1404 12.1406 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 = 0.1111 0.4491 0.1256 ( 1879 PWs) bands (ev): 5.5180 5.5180 6.3371 6.3371 6.7939 6.7939 7.6271 7.6271 8.8323 8.8323 9.3097 9.3097 9.6622 9.6622 11.9875 11.9876 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 = 0.1111 0.4491 0.2512 ( 1880 PWs) bands (ev): 5.5966 5.5966 5.9923 5.9923 7.2712 7.2712 7.7887 7.7887 8.7748 8.7748 9.1688 9.1688 10.1798 10.1798 11.0808 11.0809 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 = 0.1111 0.5774-0.0000 ( 1872 PWs) bands (ev): 6.0631 6.0631 6.0882 6.0882 6.2794 6.2794 7.8570 7.8570 8.7873 8.7873 9.0907 9.0907 9.8612 9.8612 13.1632 13.1652 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 = 0.1111 0.5774 0.1256 ( 1881 PWs) bands (ev): 5.6378 5.6378 6.1683 6.1683 7.0711 7.0711 7.3434 7.3434 8.7577 8.7577 9.5206 9.5206 9.9077 9.9077 12.6228 12.6229 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 = 0.1111 0.5774 0.2512 ( 1872 PWs) bands (ev): 5.5944 5.5944 5.9586 5.9586 7.2549 7.2549 7.6868 7.6868 8.7863 8.7863 9.5597 9.5597 10.4543 10.4543 11.3387 11.3388 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 = 0.2222 0.3849-0.0000 ( 1879 PWs) bands (ev): 5.6743 5.6743 6.6451 6.6451 7.0110 7.0110 7.0589 7.0589 8.6183 8.6183 9.3836 9.3836 9.4767 9.4767 11.4902 11.4902 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 = 0.2222 0.3849 0.1256 ( 1871 PWs) bands (ev): 5.7246 5.7246 6.4888 6.4888 7.1382 7.1382 7.3372 7.3372 8.6688 8.6688 9.0883 9.0883 9.4352 9.4352 11.4749 11.4749 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 = 0.2222 0.3849 0.2512 ( 1883 PWs) bands (ev): 5.9033 5.9033 6.2048 6.2048 7.5393 7.5393 7.7721 7.7721 8.4441 8.4441 8.5026 8.5026 9.8380 9.8380 10.7947 10.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5914 0.5914 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1873 PWs) bands (ev): 6.3667 6.3667 6.4721 6.4721 6.7035 6.7035 7.3598 7.3598 8.5656 8.5656 9.0013 9.0013 9.9343 9.9343 12.3351 12.3351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1256 ( 1875 PWs) bands (ev): 6.1448 6.1448 6.7385 6.7385 6.8753 6.8753 7.3773 7.3773 8.5395 8.5395 8.8295 8.8295 9.9579 9.9579 12.1837 12.1838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2512 ( 1881 PWs) bands (ev): 6.1654 6.1654 6.4607 6.4607 7.3686 7.3686 7.9039 7.9039 8.1085 8.1085 8.5999 8.5999 10.2083 10.2083 10.9626 10.9626 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 = 0.3333 0.5774-0.0000 ( 1887 PWs) bands (ev): 6.3384 6.3384 6.9203 6.9203 6.9966 6.9966 7.1276 7.1276 8.6364 8.6364 8.6737 8.6737 10.1880 10.1880 12.7587 12.7589 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 = 0.3333 0.5774 0.1256 ( 1887 PWs) bands (ev): 6.5178 6.5178 6.9441 6.9441 7.0039 7.0039 7.1579 7.1579 8.5010 8.5010 8.5420 8.5420 10.1495 10.1495 12.2262 12.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2512 ( 1875 PWs) bands (ev): 6.9065 6.9065 6.9795 6.9795 7.0074 7.0074 7.1567 7.1567 8.3135 8.3135 8.3697 8.3697 10.2465 10.2465 10.9368 10.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1256 ( 1861 PWs) bands (ev): 3.1980 3.1980 5.6045 5.6045 8.3107 8.3107 8.6662 8.6662 9.2349 9.2350 9.3661 9.3661 9.7007 9.7007 9.9885 9.9886 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 0.1283-0.2512 ( 1866 PWs) bands (ev): 4.0366 4.0366 5.0619 5.0619 7.9985 7.9985 8.4675 8.4675 8.8786 8.8786 9.2911 9.2911 9.3124 9.3124 9.5657 9.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2054 0.2054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1256 ( 1877 PWs) bands (ev): 4.0436 4.0436 6.2840 6.2840 7.3767 7.3767 8.0555 8.0555 8.9493 8.9493 9.5775 9.5775 9.6981 9.6981 10.6615 10.6616 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 0.2566-0.2512 ( 1879 PWs) bands (ev): 4.7424 4.7424 5.6860 5.6860 7.4661 7.4661 8.0614 8.0614 8.6299 8.6299 9.1355 9.1355 9.8471 9.8471 10.2516 10.2516 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 0.3849-0.1256 ( 1877 PWs) bands (ev): 4.9972 4.9972 6.3066 6.3066 6.8434 6.8434 7.8224 7.8224 8.9425 8.9425 9.4471 9.4471 9.6073 9.6073 11.8432 11.8433 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 0.3849-0.2512 ( 1878 PWs) bands (ev): 5.3028 5.3028 5.8563 5.8563 7.2584 7.2584 7.7719 7.7719 8.9245 8.9245 9.3451 9.3452 10.0921 10.0921 11.0065 11.0065 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 0.5132-0.1256 ( 1891 PWs) bands (ev): 5.4104 5.4104 5.9645 5.9645 6.9216 6.9216 7.4682 7.4682 9.2245 9.2245 9.5264 9.5264 9.8050 9.8050 12.7427 12.7428 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 0.5132-0.2512 ( 1880 PWs) bands (ev): 5.3825 5.3825 5.7428 5.7428 7.1792 7.1792 7.5332 7.5332 9.5472 9.5472 10.0393 10.0393 10.1154 10.1154 11.3202 11.3202 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 =-0.1111 0.3208-0.1256 ( 1872 PWs) bands (ev): 4.7580 4.7580 6.6764 6.6764 6.9428 6.9428 7.6849 7.6849 8.7751 8.7751 9.3564 9.3564 9.6013 9.6013 11.0038 11.0038 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 =-0.1111 0.3208-0.2512 ( 1878 PWs) bands (ev): 5.2650 5.2650 6.0043 6.0043 7.3801 7.3801 7.8685 7.8685 8.4807 8.4807 8.9045 8.9045 10.0014 10.0014 10.6648 10.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0893 0.0893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1256 ( 1879 PWs) bands (ev): 5.5180 5.5180 6.3371 6.3371 6.7939 6.7939 7.6270 7.6270 8.8323 8.8323 9.3097 9.3098 9.6621 9.6622 11.9875 11.9876 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 =-0.1111 0.4491-0.2512 ( 1880 PWs) bands (ev): 5.5966 5.5966 5.9923 5.9923 7.2712 7.2712 7.7887 7.7887 8.7748 8.7748 9.1688 9.1688 10.1798 10.1798 11.0808 11.0808 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 =-0.2222 0.5132-0.1256 ( 1875 PWs) bands (ev): 6.1448 6.1448 6.7386 6.7386 6.8753 6.8753 7.3773 7.3773 8.5395 8.5395 8.8295 8.8295 9.9579 9.9579 12.1837 12.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2512 ( 1881 PWs) bands (ev): 6.1654 6.1654 6.4607 6.4607 7.3685 7.3685 7.9039 7.9039 8.1085 8.1085 8.5999 8.5999 10.2083 10.2083 10.9626 10.9626 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 the Fermi energy is 8.4491 ev ! total energy = -19.61185889 Ry Harris-Foulkes estimate = -19.61185889 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.37017664 Ry hartree contribution = 0.06388355 Ry xc contribution = -12.91942563 Ry ewald contribution = -17.12637688 Ry smearing contrib. (-TS) = -0.00011656 Ry convergence has been achieved in 8 iterations Writing output data file Zr.save init_run : 0.49s CPU 0.54s WALL ( 1 calls) electrons : 7.38s CPU 7.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.50s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.61s CPU 6.91s WALL ( 9 calls) sum_band : 0.74s CPU 0.76s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 950 calls) cegterg : 6.50s CPU 6.67s WALL ( 450 calls) Called by sum_band: Called by *egterg: h_psi : 4.11s CPU 4.30s WALL ( 1711 calls) g_psi : 0.02s CPU 0.01s WALL ( 1211 calls) cdiaghg : 2.30s CPU 2.35s WALL ( 1611 calls) cegterg:over : 0.13s CPU 0.14s WALL ( 1211 calls) cegterg:upda : 0.12s CPU 0.11s WALL ( 1211 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 453 calls) cdiaghg:chol : 0.16s CPU 0.15s WALL ( 1611 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1611 calls) cdiaghg:para : 0.17s CPU 0.18s WALL ( 3222 calls) Called by h_psi: h_psi:vloc : 3.96s CPU 4.11s WALL ( 1711 calls) h_psi:vnl : 0.14s CPU 0.19s WALL ( 1711 calls) add_vuspsi : 0.03s CPU 0.07s WALL ( 1711 calls) General routines calbec : 0.11s CPU 0.12s WALL ( 1711 calls) fft : 0.02s CPU 0.01s WALL ( 155 calls) fftw : 4.43s CPU 4.60s WALL ( 95276 calls) Parallel routines fft_scatter : 1.98s CPU 2.03s WALL ( 95431 calls) PWSCF : 8.56s CPU 10.44s WALL This run was terminated on: 21:17:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=