Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:55 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 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 30 26 7 1206 994 151 Max 31 27 8 1211 1017 160 Sum 1099 967 283 43469 36229 5567 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 834.7995 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 8.673842 celldm(2)= 1.000000 celldm(3)= 1.477124 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 1.477124 ) 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 0.676991 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Pb 14.00 207.20000 Pb( 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 0.1692478), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3384956), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1692478), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3384956), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1692478), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3384956), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1692478), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3384956), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1692478), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3384956), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1692478), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3384956), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1692478), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3384956), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1692478), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3384956), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1692478), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1692478), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1692478), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1692478), 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: 43469 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 36229 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 280, 36) NL pseudopotentials 0.22 Mb ( 140, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1211) G-vector shells 0.00 Mb ( 561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 280, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99881, renormalised to 28.00000 Starting wfc are 34 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.8 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7.7 secs total energy = -201.80768239 Ry Harris-Foulkes estimate = -201.85292095 Ry estimated scf accuracy < 0.06424434 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 2.6 total cpu time spent up to now is 9.8 secs total energy = -201.82299986 Ry Harris-Foulkes estimate = -201.84244268 Ry estimated scf accuracy < 0.03364187 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.7 secs total energy = -201.83143727 Ry Harris-Foulkes estimate = -201.83201784 Ry estimated scf accuracy < 0.00127017 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 4.0 total cpu time spent up to now is 13.9 secs total energy = -201.83178150 Ry Harris-Foulkes estimate = -201.83181873 Ry estimated scf accuracy < 0.00011788 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -201.83180376 Ry Harris-Foulkes estimate = -201.83180314 Ry estimated scf accuracy < 0.00000130 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -201.83180430 Ry Harris-Foulkes estimate = -201.83180431 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.9 secs total energy = -201.83180433 Ry Harris-Foulkes estimate = -201.83180434 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 21.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4587 PWs) bands (ev): -13.2469 -13.2469 -13.2463 -13.2463 -10.7623 -10.7623 -10.7107 -10.7107 -10.6935 -10.6935 -9.0431 -9.0431 -7.6125 -7.6125 -1.9355 -1.9355 1.5564 1.5564 1.9812 1.9812 2.5881 2.5881 2.7801 2.7801 2.9037 2.9037 3.5600 3.5600 5.6589 5.6589 7.0289 7.0289 7.8191 7.8191 9.7925 9.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1692 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2463 -13.2463 -10.7623 -10.7623 -10.7107 -10.7107 -10.6935 -10.6935 -9.0277 -9.0277 -7.6425 -7.6425 -1.8827 -1.8827 1.5296 1.5296 2.0222 2.0222 2.5763 2.5763 2.8016 2.8016 2.8909 2.8909 3.4734 3.4734 5.6532 5.6532 6.9947 6.9947 7.7529 7.7529 10.0647 10.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3385 ( 4552 PWs) bands (ev): -13.2469 -13.2469 -13.2462 -13.2462 -10.7622 -10.7622 -10.7107 -10.7107 -10.6934 -10.6934 -9.0118 -9.0118 -7.6729 -7.6729 -1.8290 -1.8290 1.5044 1.5044 2.0641 2.0641 2.5665 2.5665 2.8211 2.8211 2.8697 2.8697 3.3941 3.3941 5.6471 5.6471 6.9633 6.9633 7.6897 7.6897 10.5359 10.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4551 PWs) bands (ev): -13.2502 -13.2502 -13.2452 -13.2452 -10.7698 -10.7698 -10.7187 -10.7187 -10.6881 -10.6881 -8.9238 -8.9238 -7.5517 -7.5517 -2.2794 -2.2794 1.1104 1.1104 1.4878 1.4878 2.3114 2.3114 2.7353 2.7353 3.4569 3.4569 3.8613 3.8613 6.0250 6.0250 7.3190 7.3190 7.9266 7.9266 10.4040 10.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1692 ( 4559 PWs) bands (ev): -13.2502 -13.2502 -13.2452 -13.2452 -10.7698 -10.7698 -10.7187 -10.7187 -10.6881 -10.6881 -8.9090 -8.9090 -7.5791 -7.5791 -2.2471 -2.2471 1.1078 1.1078 1.4863 1.4863 2.4661 2.4661 2.6714 2.6714 3.3455 3.3455 3.7885 3.7885 6.0459 6.0459 7.3611 7.3611 7.9268 7.9268 10.0678 10.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3385 ( 4578 PWs) bands (ev): -13.2502 -13.2502 -13.2452 -13.2452 -10.7698 -10.7698 -10.7188 -10.7188 -10.6881 -10.6881 -8.8935 -8.8935 -7.6069 -7.6069 -2.2237 -2.2237 1.2102 1.2102 1.5127 1.5127 2.3665 2.3665 2.7219 2.7219 3.1709 3.1709 3.7658 3.7658 6.0769 6.0769 7.4127 7.4127 7.9949 7.9949 9.9964 9.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4528 PWs) bands (ev): -13.2587 -13.2587 -13.2423 -13.2423 -10.8019 -10.8019 -10.7224 -10.7224 -10.6753 -10.6753 -8.5861 -8.5861 -7.4550 -7.4550 -3.0772 -3.0772 0.5630 0.5630 0.9306 0.9306 2.0387 2.0387 2.7457 2.7457 3.4786 3.4786 4.0683 4.0683 6.5612 6.5612 8.3237 8.3237 8.9190 8.9190 10.1553 10.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1692 ( 4555 PWs) bands (ev): -13.2587 -13.2587 -13.2422 -13.2422 -10.8020 -10.8020 -10.7224 -10.7224 -10.6753 -10.6753 -8.5737 -8.5737 -7.4743 -7.4743 -3.0639 -3.0639 0.4763 0.4763 0.9418 0.9418 2.2531 2.2531 2.6585 2.6585 3.3718 3.3718 4.1527 4.1527 6.5515 6.5515 8.2611 8.2611 8.9206 8.9206 9.9714 9.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3385 ( 4542 PWs) bands (ev): -13.2587 -13.2587 -13.2422 -13.2422 -10.8022 -10.8022 -10.7224 -10.7224 -10.6753 -10.6753 -8.5594 -8.5594 -7.4943 -7.4943 -3.0723 -3.0723 0.5473 0.5473 0.9730 0.9730 2.2685 2.2685 2.6520 2.6520 3.2213 3.2213 4.0433 4.0433 6.7117 6.7117 8.4341 8.4341 9.1910 9.1910 9.8808 9.8809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4528 PWs) bands (ev): -13.2658 -13.2658 -13.2400 -13.2400 -10.8323 -10.8323 -10.7202 -10.7202 -10.6654 -10.6654 -8.1675 -8.1675 -7.4922 -7.4922 -3.7134 -3.7134 0.2420 0.2420 0.6304 0.6304 2.0853 2.0853 2.5952 2.5952 3.3620 3.3620 3.8896 3.8896 6.9614 6.9614 8.9538 8.9538 9.9771 9.9771 10.3559 10.3559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1692 ( 4541 PWs) bands (ev): -13.2659 -13.2659 -13.2400 -13.2400 -10.8324 -10.8324 -10.7203 -10.7203 -10.6654 -10.6654 -8.1589 -8.1589 -7.5002 -7.5002 -3.7146 -3.7146 0.1485 0.1485 0.6450 0.6450 2.2330 2.2330 2.5316 2.5316 3.2678 3.2678 4.0858 4.0858 6.9805 6.9805 8.9468 8.9468 9.7386 9.7386 10.2836 10.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3385 ( 4516 PWs) bands (ev): -13.2659 -13.2659 -13.2400 -13.2400 -10.8326 -10.8326 -10.7203 -10.7203 -10.6654 -10.6654 -8.1487 -8.1487 -7.5089 -7.5089 -3.7267 -3.7267 0.1212 0.1212 0.6710 0.6710 2.3398 2.3398 2.4799 2.4799 3.1496 3.1496 4.1575 4.1575 7.1170 7.1170 9.0911 9.0911 9.7660 9.7660 10.4281 10.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4529 PWs) bands (ev): -13.2553 -13.2553 -13.2441 -13.2441 -10.7878 -10.7878 -10.7273 -10.7273 -10.6788 -10.6788 -8.6919 -8.6919 -7.4723 -7.4723 -2.8562 -2.8562 0.6710 0.6710 1.0101 1.0101 2.2751 2.2751 2.6384 2.6384 3.4538 3.4538 4.0899 4.0899 6.6367 6.6367 7.8375 7.8375 8.4575 8.4575 10.4852 10.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1692 ( 4562 PWs) bands (ev): -13.2553 -13.2553 -13.2441 -13.2441 -10.7879 -10.7879 -10.7273 -10.7273 -10.6788 -10.6788 -8.6781 -8.6781 -7.4944 -7.4944 -2.8479 -2.8479 0.6473 0.6473 1.0957 1.0957 2.2189 2.2189 2.7173 2.7173 3.3619 3.3619 4.0227 4.0227 6.6478 6.6478 7.9970 7.9970 8.5059 8.5059 10.1862 10.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3385 ( 4570 PWs) bands (ev): -13.2553 -13.2553 -13.2441 -13.2441 -10.7880 -10.7880 -10.7274 -10.7274 -10.6788 -10.6788 -8.6638 -8.6638 -7.5170 -7.5170 -2.8395 -2.8395 0.6371 0.6371 1.1647 1.1647 2.1637 2.1637 2.8718 2.8718 3.1963 3.1963 3.9562 3.9562 6.6514 6.6514 8.1631 8.1631 8.6354 8.6354 9.8208 9.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4533 PWs) bands (ev): -13.2612 -13.2612 -13.2434 -13.2434 -10.8139 -10.8139 -10.7340 -10.7340 -10.6689 -10.6689 -8.2858 -8.2858 -7.4491 -7.4491 -3.5914 -3.5914 0.2903 0.2903 0.7339 0.7339 1.9115 1.9115 2.7122 2.7122 3.3420 3.3420 4.0837 4.0837 7.2813 7.2813 8.6000 8.6000 9.3583 9.3583 10.2774 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1692 ( 4532 PWs) bands (ev): -13.2612 -13.2612 -13.2434 -13.2434 -10.8140 -10.8140 -10.7341 -10.7341 -10.6689 -10.6689 -8.2755 -8.2755 -7.4613 -7.4613 -3.5868 -3.5868 0.2054 0.2054 0.7464 0.7464 1.9051 1.9051 2.8251 2.8251 3.3102 3.3102 4.1920 4.1920 7.1985 7.1985 8.6450 8.6450 9.2698 9.2698 10.3666 10.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3385 ( 4548 PWs) bands (ev): -13.2612 -13.2612 -13.2434 -13.2434 -10.8142 -10.8142 -10.7341 -10.7341 -10.6689 -10.6689 -8.2640 -8.2640 -7.4740 -7.4740 -3.5914 -3.5914 0.1980 0.1980 0.7299 0.7299 1.8860 1.8860 2.9555 2.9555 3.2650 3.2650 4.1555 4.1555 7.2562 7.2562 8.7628 8.7628 9.5562 9.5562 10.1680 10.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4536 PWs) bands (ev): -13.2639 -13.2639 -13.2432 -13.2432 -10.8264 -10.8264 -10.7357 -10.7357 -10.6651 -10.6651 -7.9876 -7.9876 -7.5389 -7.5389 -3.9245 -3.9245 0.2768 0.2768 0.4910 0.4910 1.7939 1.7939 2.7684 2.7684 3.2481 3.2481 4.0141 4.0141 7.5516 7.5516 8.8263 8.8263 10.0208 10.0209 10.5547 10.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1692 ( 4526 PWs) bands (ev): -13.2639 -13.2639 -13.2432 -13.2432 -10.8265 -10.8265 -10.7358 -10.7358 -10.6651 -10.6651 -7.9806 -7.9806 -7.5433 -7.5433 -3.9267 -3.9267 0.2097 0.2097 0.4580 0.4580 1.7923 1.7923 2.8519 2.8519 3.2922 3.2922 4.1204 4.1204 7.5510 7.5510 8.9106 8.9106 9.9107 9.9108 10.3982 10.3982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3385 ( 4540 PWs) bands (ev): -13.2640 -13.2640 -13.2432 -13.2432 -10.8267 -10.8267 -10.7358 -10.7358 -10.6651 -10.6651 -7.9735 -7.9735 -7.5479 -7.5479 -3.9289 -3.9289 0.1463 0.1463 0.4294 0.4294 1.7766 1.7766 2.9958 2.9958 3.2659 3.2659 4.2512 4.2512 7.5664 7.5664 8.9499 8.9499 9.6592 9.6592 10.5397 10.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4542 PWs) bands (ev): -13.2584 -13.2584 -13.2491 -13.2491 -10.8075 -10.8075 -10.7605 -10.7605 -10.6659 -10.6659 -7.8956 -7.8956 -7.5544 -7.5544 -4.0452 -4.0452 0.2976 0.2976 0.5610 0.5610 1.4225 1.4225 2.8502 2.8502 3.1891 3.1891 4.2821 4.2821 8.0615 8.0615 9.1716 9.1716 9.4917 9.4917 10.1970 10.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1692 ( 4537 PWs) bands (ev): -13.2584 -13.2584 -13.2491 -13.2491 -10.8076 -10.8076 -10.7606 -10.7606 -10.6659 -10.6659 -7.8898 -7.8898 -7.5578 -7.5578 -4.0415 -4.0415 0.2257 0.2257 0.5011 0.5011 1.3625 1.3625 3.0169 3.0169 3.3265 3.3265 4.3687 4.3687 7.9377 7.9377 9.0831 9.0831 9.6050 9.6050 10.1905 10.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3385 ( 4518 PWs) bands (ev): -13.2584 -13.2584 -13.2492 -13.2492 -10.8077 -10.8077 -10.7606 -10.7606 -10.6659 -10.6659 -7.8839 -7.8839 -7.5613 -7.5613 -4.0378 -4.0378 0.1650 0.1650 0.4385 0.4385 1.3052 1.3052 3.2114 3.2114 3.4397 3.4397 4.4482 4.4482 7.8131 7.8131 9.0350 9.0350 9.4120 9.4120 10.7324 10.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1692 ( 4559 PWs) bands (ev): -13.2502 -13.2502 -13.2452 -13.2452 -10.7698 -10.7698 -10.7187 -10.7187 -10.6881 -10.6881 -8.9088 -8.9088 -7.5792 -7.5792 -2.2559 -2.2559 1.2144 1.2144 1.5160 1.5160 2.2263 2.2263 2.7497 2.7497 3.3105 3.3105 3.8207 3.8207 6.0630 6.0630 7.3847 7.3847 7.9806 7.9806 10.2493 10.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1692 ( 4555 PWs) bands (ev): -13.2587 -13.2587 -13.2423 -13.2423 -10.8022 -10.8022 -10.7224 -10.7224 -10.6753 -10.6753 -8.5723 -8.5723 -7.4745 -7.4745 -3.0855 -3.0855 0.6440 0.6440 0.9623 0.9623 2.0243 2.0243 2.7328 2.7328 3.3559 3.3559 3.9608 3.9608 6.7187 6.7187 8.4966 8.4966 9.1176 9.1176 10.3979 10.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1692 ( 4541 PWs) bands (ev): -13.2659 -13.2659 -13.2400 -13.2400 -10.8325 -10.8325 -10.7203 -10.7203 -10.6654 -10.6654 -8.1575 -8.1575 -7.5006 -7.5006 -3.7255 -3.7255 0.2130 0.2130 0.6545 0.6545 2.1406 2.1406 2.5865 2.5865 3.2681 3.2681 3.9419 3.9419 7.0806 7.0806 9.1132 9.1132 10.3018 10.3018 10.5101 10.5101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1692 ( 4532 PWs) bands (ev): -13.2612 -13.2612 -13.2434 -13.2434 -10.8141 -10.8141 -10.7341 -10.7341 -10.6689 -10.6689 -8.2746 -8.2746 -7.4614 -7.4614 -3.5961 -3.5961 0.2738 0.2738 0.7301 0.7301 1.9007 1.9007 2.7643 2.7643 3.3617 3.3617 4.0566 4.0566 7.3280 7.3280 8.6787 8.6787 9.6356 9.6356 10.4999 10.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7464 ev ! total energy = -201.83180433 Ry Harris-Foulkes estimate = -201.83180433 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.05932871 Ry hartree contribution = 62.97356534 Ry xc contribution = -64.09824749 Ry ewald contribution = -101.64779347 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PbI2.save init_run : 0.67s CPU 1.16s WALL ( 1 calls) electrons : 17.52s CPU 17.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.18s CPU 14.54s WALL ( 9 calls) sum_band : 2.84s CPU 2.87s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.48s CPU 0.50s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 532 calls) cegterg : 13.16s CPU 13.42s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.75s WALL ( 252 calls) addusdens : 0.30s CPU 0.31s WALL ( 9 calls) Called by *egterg: h_psi : 9.08s CPU 9.24s WALL ( 986 calls) s_psi : 0.50s CPU 0.45s WALL ( 986 calls) g_psi : 0.02s CPU 0.03s WALL ( 706 calls) cdiaghg : 2.99s CPU 3.02s WALL ( 930 calls) cegterg:over : 0.31s CPU 0.34s WALL ( 706 calls) cegterg:upda : 0.27s CPU 0.31s WALL ( 706 calls) cegterg:last : 0.11s CPU 0.13s WALL ( 252 calls) cdiaghg:chol : 0.17s CPU 0.18s WALL ( 930 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 930 calls) cdiaghg:para : 0.21s CPU 0.19s WALL ( 1860 calls) Called by h_psi: h_psi:vloc : 8.00s CPU 8.14s WALL ( 986 calls) h_psi:vnl : 1.04s CPU 1.07s WALL ( 986 calls) add_vuspsi : 0.56s CPU 0.55s WALL ( 986 calls) General routines calbec : 0.62s CPU 0.66s WALL ( 1238 calls) fft : 0.09s CPU 0.06s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 8.96s CPU 9.12s WALL ( 115368 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.20s CPU 3.36s WALL ( 115713 calls) PWSCF : 20.93s CPU 23.37s WALL This run was terminated on: 11:18:19 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=