Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:33 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 9 2 2717 301 44 Max 40 10 3 2724 330 57 Sum 2839 673 199 195817 22719 3669 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 718.1206 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.012438 celldm(2)= 1.000000 celldm(3)= 1.612028 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 1.612028 ) 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 0.620337 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1550841), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3101683), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1550841), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3101683), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1550841), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3101683), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1550841), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3101683), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1550841), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3101683), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1550841), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3101683), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1550841), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3101683), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1550841), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3101683), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1550841), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1550841), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1550841), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1550841), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 195817 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 22719 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 80, 34) NL pseudopotentials 0.06 Mb ( 40, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2719) G-vector shells 0.01 Mb ( 1364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 80, 136) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 25.99598, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 5.1 total cpu time spent up to now is 13.2 secs total energy = -167.24836595 Ry Harris-Foulkes estimate = -167.26675741 Ry estimated scf accuracy < 0.03375023 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.1 secs total energy = -167.25316225 Ry Harris-Foulkes estimate = -167.26362655 Ry estimated scf accuracy < 0.01747621 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 21.0 secs total energy = -167.25796779 Ry Harris-Foulkes estimate = -167.25914324 Ry estimated scf accuracy < 0.00258634 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-06, avg # of iterations = 2.6 total cpu time spent up to now is 24.5 secs total energy = -167.25855330 Ry Harris-Foulkes estimate = -167.25864037 Ry estimated scf accuracy < 0.00022359 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-07, avg # of iterations = 3.3 total cpu time spent up to now is 29.2 secs total energy = -167.25860227 Ry Harris-Foulkes estimate = -167.25860239 Ry estimated scf accuracy < 0.00000355 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.2 total cpu time spent up to now is 32.8 secs total energy = -167.25860361 Ry Harris-Foulkes estimate = -167.25860360 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 3.2 total cpu time spent up to now is 37.1 secs total energy = -167.25860367 Ry Harris-Foulkes estimate = -167.25860369 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 40.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2827 PWs) bands (ev): -7.9905 -7.9905 -7.2644 -7.2644 -3.7681 -3.7681 -3.7286 -3.7286 -3.1531 -3.1531 -3.0357 -3.0357 -2.9988 -2.9988 0.3260 0.3260 3.0877 3.0877 3.5979 3.5979 4.1871 4.1871 4.3106 4.3106 4.3242 4.3242 6.6475 6.6475 8.5841 8.5841 10.3659 10.3659 10.6279 10.6279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1551 ( 2827 PWs) bands (ev): -7.9192 -7.9192 -7.3622 -7.3622 -3.7680 -3.7680 -3.7272 -3.7272 -3.1502 -3.1502 -3.0357 -3.0357 -2.9963 -2.9963 0.6250 0.6250 2.8193 2.8193 3.6337 3.6337 3.8399 3.8399 4.1019 4.1019 4.4093 4.4093 7.2671 7.2671 8.6244 8.6244 10.2575 10.2575 10.5061 10.5061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3102 ( 2834 PWs) bands (ev): -7.8101 -7.8101 -7.4974 -7.4974 -3.7678 -3.7678 -3.7258 -3.7258 -3.1475 -3.1475 -3.0358 -3.0358 -2.9940 -2.9940 1.0971 1.0971 2.2812 2.2812 3.5101 3.5101 3.7443 3.7443 4.0534 4.0534 4.4716 4.4716 7.7979 7.7979 8.6406 8.6406 10.1584 10.1584 10.3965 10.3965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2835 PWs) bands (ev): -7.8897 -7.8897 -7.2509 -7.2509 -3.7517 -3.7517 -3.7048 -3.7048 -3.1259 -3.1259 -3.0267 -3.0267 -2.9905 -2.9905 0.4164 0.4164 2.6509 2.6509 3.0473 3.0473 3.7425 3.7425 3.9720 3.9720 4.3799 4.3799 7.3436 7.3436 9.2055 9.2055 9.9290 9.9290 10.7524 10.7524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1551 ( 2824 PWs) bands (ev): -7.8216 -7.8216 -7.3398 -7.3398 -3.7517 -3.7517 -3.7060 -3.7060 -3.1244 -3.1244 -3.0293 -3.0293 -2.9883 -2.9883 0.6692 0.6692 2.4976 2.4976 3.0671 3.0671 3.5378 3.5378 3.9173 3.9173 4.3054 4.3054 7.6566 7.6566 9.2020 9.2020 10.0980 10.0980 10.5724 10.5724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3102 ( 2842 PWs) bands (ev): -7.7189 -7.7189 -7.4616 -7.4616 -3.7529 -3.7529 -3.7078 -3.7078 -3.1251 -3.1251 -3.0313 -3.0313 -2.9866 -2.9866 0.9766 0.9766 2.3155 2.3155 3.1603 3.1603 3.3603 3.3603 3.8533 3.8533 4.1336 4.1336 7.7064 7.7064 9.3285 9.3285 10.4070 10.4070 10.6659 10.6659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2836 PWs) bands (ev): -7.6375 -7.6375 -7.2280 -7.2280 -3.7391 -3.7391 -3.6309 -3.6309 -3.0996 -3.0996 -2.9716 -2.9716 -2.9576 -2.9576 0.5341 0.5341 1.6743 1.6743 2.3250 2.3250 3.0619 3.0619 3.7104 3.7104 4.2981 4.2981 7.3749 7.3749 9.2729 9.2729 10.5345 10.5346 10.8631 10.8631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1551 ( 2838 PWs) bands (ev): -7.5744 -7.5744 -7.3009 -7.3009 -3.7386 -3.7386 -3.6325 -3.6325 -3.0979 -3.0979 -2.9724 -2.9724 -2.9596 -2.9596 0.6671 0.6671 1.5233 1.5233 2.3469 2.3469 3.1116 3.1116 3.6788 3.6788 4.2813 4.2813 7.4887 7.4887 9.1910 9.1910 10.4058 10.4058 10.8135 10.8136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3102 ( 2842 PWs) bands (ev): -7.5041 -7.5041 -7.3741 -7.3741 -3.7396 -3.7396 -3.6409 -3.6409 -3.1012 -3.1012 -2.9783 -2.9783 -2.9649 -2.9649 0.5866 0.5866 1.7194 1.7194 2.7053 2.7053 3.2026 3.2026 3.3802 3.3802 3.9523 3.9523 7.1025 7.1025 9.5404 9.5404 10.5899 10.5899 11.2324 11.2325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2840 PWs) bands (ev): -7.3769 -7.3769 -7.2442 -7.2442 -3.7362 -3.7362 -3.5733 -3.5733 -3.0995 -3.0995 -2.9553 -2.9553 -2.8643 -2.8643 0.3032 0.3032 1.2580 1.2580 2.0568 2.0568 2.7456 2.7456 3.3544 3.3544 4.1527 4.1527 6.9013 6.9013 9.1704 9.1704 10.1327 10.1327 10.6849 10.6849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1551 ( 2846 PWs) bands (ev): -7.3208 -7.3208 -7.3000 -7.3000 -3.7365 -3.7365 -3.5725 -3.5725 -3.0997 -3.0997 -2.9536 -2.9536 -2.8638 -2.8638 0.3026 0.3026 0.9960 0.9960 2.2282 2.2282 2.8722 2.8722 3.4889 3.4889 4.1571 4.1571 6.7963 6.7963 9.1231 9.1231 10.3062 10.3062 10.6518 10.6519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3102 ( 2854 PWs) bands (ev): -7.3597 -7.3597 -7.2553 -7.2553 -3.7373 -3.7373 -3.5770 -3.5770 -3.1025 -3.1025 -2.9528 -2.9528 -2.8739 -2.8739 0.1900 0.1900 0.9404 0.9404 2.5886 2.5886 3.1802 3.1802 3.2941 3.2941 3.9562 3.9562 6.6127 6.6127 9.1356 9.1356 10.0563 10.0563 10.8367 10.8367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2828 PWs) bands (ev): -7.7129 -7.7129 -7.2319 -7.2319 -3.7372 -3.7372 -3.6560 -3.6560 -3.0950 -3.0950 -3.0032 -3.0032 -2.9653 -2.9653 0.5325 0.5325 2.0086 2.0086 2.3543 2.3543 3.3793 3.3793 3.6536 3.6536 4.2227 4.2227 7.6221 7.6221 9.7192 9.7192 10.1409 10.1409 10.8552 10.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1551 ( 2826 PWs) bands (ev): -7.6567 -7.6567 -7.2984 -7.2984 -3.7370 -3.7370 -3.6612 -3.6612 -3.0952 -3.0952 -3.0084 -3.0084 -2.9662 -2.9662 0.6286 0.6286 2.0382 2.0382 2.5055 2.5055 3.1692 3.1692 3.6251 3.6251 4.1158 4.1158 7.5444 7.5444 9.8686 9.8686 10.1717 10.1717 11.0444 11.0447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3102 ( 2852 PWs) bands (ev): -7.5634 -7.5634 -7.4019 -7.4019 -3.7367 -3.7367 -3.6664 -3.6664 -3.0953 -3.0953 -3.0136 -3.0136 -2.9668 -2.9668 0.7321 0.7321 2.0516 2.0516 2.7143 2.7143 3.0163 3.0163 3.5967 3.5967 3.8837 3.8837 7.5075 7.5075 9.8718 9.8718 10.6687 10.6687 10.7541 10.7541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2849 PWs) bands (ev): -7.4570 -7.4570 -7.2211 -7.2211 -3.7207 -3.7207 -3.5991 -3.5991 -3.0772 -3.0772 -2.9682 -2.9682 -2.9066 -2.9066 0.4356 0.4356 1.4569 1.4569 2.0559 2.0559 2.7427 2.7427 3.3225 3.3225 3.9380 3.9380 7.1887 7.1887 9.9721 9.9721 10.5047 10.5048 10.8908 10.8908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1551 ( 2841 PWs) bands (ev): -7.4089 -7.4089 -7.2716 -7.2716 -3.7197 -3.7197 -3.6002 -3.6002 -3.0759 -3.0759 -2.9678 -2.9678 -2.9089 -2.9089 0.4712 0.4712 1.2385 1.2385 2.2537 2.2537 2.6477 2.6477 3.3930 3.3930 4.0593 4.0593 7.3308 7.3308 9.5096 9.5096 10.6385 10.6385 10.7481 10.7481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3102 ( 2828 PWs) bands (ev): -7.3685 -7.3685 -7.3101 -7.3101 -3.7185 -3.7185 -3.6063 -3.6063 -3.0759 -3.0759 -2.9695 -2.9695 -2.9179 -2.9179 0.3775 0.3775 1.3107 1.3107 2.3432 2.3432 2.6683 2.6683 3.5505 3.5505 3.8950 3.8950 7.1951 7.1951 9.6259 9.6259 10.5235 10.5235 10.7659 10.7659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2848 PWs) bands (ev): -7.2865 -7.2865 -7.2628 -7.2628 -3.7120 -3.7120 -3.5782 -3.5782 -3.0721 -3.0721 -2.9564 -2.9564 -2.8711 -2.8711 0.2494 0.2494 1.3193 1.3193 2.1349 2.1349 2.4675 2.4675 3.1513 3.1513 3.7216 3.7216 6.9280 6.9280 9.9112 9.9112 10.2785 10.2785 10.9290 10.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1551 ( 2857 PWs) bands (ev): -7.3046 -7.3046 -7.2418 -7.2418 -3.7109 -3.7109 -3.5784 -3.5784 -3.0712 -3.0712 -2.9551 -2.9551 -2.8721 -2.8721 0.2232 0.2232 1.1263 1.1263 2.0697 2.0697 2.6377 2.6377 3.2866 3.2866 3.8939 3.8939 6.9557 6.9557 9.6952 9.6952 10.5274 10.5274 10.7885 10.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3102 ( 2834 PWs) bands (ev): -7.3145 -7.3145 -7.2289 -7.2289 -3.7099 -3.7099 -3.5787 -3.5787 -3.0703 -3.0703 -2.9540 -2.9540 -2.8732 -2.8732 0.2065 0.2065 0.9462 0.9462 2.1523 2.1523 2.5328 2.5328 3.6206 3.6206 3.9852 3.9852 7.0077 7.0077 9.3774 9.3774 10.3787 10.3787 10.5214 10.5214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2860 PWs) bands (ev): -7.2915 -7.2915 -7.2258 -7.2258 -3.6729 -3.6729 -3.6048 -3.6048 -3.0255 -3.0255 -2.9638 -2.9638 -2.9114 -2.9114 0.2669 0.2669 1.5259 1.5259 2.0559 2.0559 2.3692 2.3692 2.9160 2.9160 3.4046 3.4046 6.9074 6.9074 11.0011 11.0011 11.0724 11.0724 11.3282 11.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1551 ( 2854 PWs) bands (ev): -7.2818 -7.2818 -7.2341 -7.2341 -3.6698 -3.6698 -3.6047 -3.6047 -3.0206 -3.0206 -2.9636 -2.9636 -2.9108 -2.9108 0.3049 0.3049 1.3218 1.3218 1.8465 1.8465 2.2082 2.2082 3.2918 3.2918 3.7623 3.7623 7.2224 7.2224 9.9957 9.9957 10.5960 10.5960 11.4218 11.4218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3102 ( 2844 PWs) bands (ev): -7.2649 -7.2649 -7.2497 -7.2497 -3.6665 -3.6665 -3.6048 -3.6048 -3.0154 -3.0154 -2.9635 -2.9635 -2.9103 -2.9103 0.3419 0.3419 1.2027 1.2027 1.6607 1.6607 2.0457 2.0457 3.7329 3.7329 3.9909 3.9909 7.5378 7.5378 9.6141 9.6141 9.8792 9.8792 11.3130 11.3131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1551 ( 2824 PWs) bands (ev): -7.8247 -7.8247 -7.3353 -7.3353 -3.7529 -3.7529 -3.7067 -3.7067 -3.1266 -3.1266 -3.0291 -3.0291 -2.9885 -2.9885 0.6404 0.6404 2.5971 2.5971 3.1017 3.1017 3.5998 3.5998 3.9433 3.9433 4.0980 4.0980 7.4530 7.4530 9.3240 9.3240 10.1836 10.1836 10.8526 10.8526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1551 ( 2838 PWs) bands (ev): -7.5998 -7.5998 -7.2687 -7.2687 -3.7402 -3.7402 -3.6393 -3.6393 -3.1030 -3.1030 -2.9760 -2.9760 -2.9645 -2.9645 0.4712 0.4712 1.9656 1.9656 2.4812 2.4812 3.0613 3.0613 3.5570 3.5570 4.0384 4.0384 6.9596 6.9596 9.5548 9.5548 11.1658 11.1658 11.2061 11.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1551 ( 2846 PWs) bands (ev): -7.3915 -7.3915 -7.2238 -7.2238 -3.7371 -3.7371 -3.5777 -3.5777 -3.1022 -3.1022 -2.9543 -2.9543 -2.8744 -2.8744 0.1784 0.1784 1.1993 1.1993 2.3912 2.3912 2.8752 2.8752 3.3513 3.3513 4.0258 4.0258 6.5703 6.5703 9.2307 9.2307 10.7566 10.7566 10.9218 10.9219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1551 ( 2841 PWs) bands (ev): -7.4385 -7.4385 -7.2377 -7.2377 -3.7196 -3.7196 -3.6050 -3.6050 -3.0773 -3.0773 -2.9698 -2.9698 -2.9156 -2.9156 0.3450 0.3450 1.5188 1.5188 2.2028 2.2028 2.7901 2.7901 3.2074 3.2074 3.9856 3.9856 7.0690 7.0690 9.9236 9.9236 10.4028 10.4028 11.2581 11.2587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3657 ev ! total energy = -167.25860368 Ry Harris-Foulkes estimate = -167.25860368 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.69979172 Ry hartree contribution = 46.73574460 Ry xc contribution = -54.49615255 Ry ewald contribution = -96.79840402 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CdI2.save init_run : 3.14s CPU 1.71s WALL ( 1 calls) electrons : 70.11s CPU 36.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 0.75s WALL ( 1 calls) potinit : 0.25s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 57.76s CPU 30.32s WALL ( 9 calls) sum_band : 9.68s CPU 5.15s WALL ( 9 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.18s CPU 0.10s WALL ( 9 calls) newd : 2.38s CPU 1.25s WALL ( 9 calls) mix_rho : 0.15s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.04s WALL ( 532 calls) cegterg : 57.00s CPU 29.95s WALL ( 252 calls) Called by sum_band: sum_band:bec : 2.56s CPU 1.30s WALL ( 252 calls) addusdens : 1.34s CPU 0.75s WALL ( 9 calls) Called by *egterg: h_psi : 27.34s CPU 14.85s WALL ( 1087 calls) s_psi : 1.14s CPU 0.56s WALL ( 1087 calls) g_psi : 0.02s CPU 0.01s WALL ( 807 calls) cdiaghg : 25.27s CPU 12.81s WALL ( 1031 calls) cegterg:over : 2.02s CPU 1.02s WALL ( 807 calls) cegterg:upda : 1.00s CPU 0.53s WALL ( 807 calls) cegterg:last : 0.23s CPU 0.16s WALL ( 252 calls) cdiaghg:chol : 0.83s CPU 0.45s WALL ( 1031 calls) cdiaghg:inve : 0.20s CPU 0.09s WALL ( 1031 calls) cdiaghg:para : 1.97s CPU 0.96s WALL ( 2062 calls) Called by h_psi: h_psi:vloc : 24.81s CPU 13.45s WALL ( 1087 calls) h_psi:vnl : 2.52s CPU 1.39s WALL ( 1087 calls) add_vuspsi : 1.50s CPU 0.81s WALL ( 1087 calls) General routines calbec : 1.35s CPU 0.75s WALL ( 1339 calls) fft : 0.68s CPU 0.35s WALL ( 273 calls) ffts : 0.10s CPU 0.06s WALL ( 72 calls) fftw : 28.10s CPU 15.18s WALL ( 116520 calls) interpolate : 0.23s CPU 0.12s WALL ( 72 calls) Parallel routines fft_scatter : 24.39s CPU 12.93s WALL ( 116865 calls) PWSCF : 1m17.55s CPU 0m43.79s WALL This run was terminated on: 21:53:17 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=