Program PWSCF v.5.4.0 starts on 29Mar2017 at 6: 6:12 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 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 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 14 13 3 1810 1525 215 Max 15 14 4 1851 1558 246 Sum 1069 955 271 132267 110615 16633 bravais-lattice index = 14 lattice parameter (alat) = 8.6115 a.u. unit-cell volume = 2540.9707 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 8.611481 celldm(2)= 1.000000 celldm(3)= 4.594470 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 4.594470 ) 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 0.217653 ) 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) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0725510), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0725510), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0725510), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0725510), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0725510), wk = 0.1600000 k( 11) = ( 0.0000000 -0.2309401 0.0725510), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.0725510), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 132267 G-vectors FFT dimensions: ( 40, 40, 192) Smooth grid: 110615 G-vectors FFT dimensions: ( 40, 40, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 394, 100) NL pseudopotentials 0.92 Mb ( 197, 306) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1837) G-vector shells 0.01 Mb ( 892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.40 Mb ( 394, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.93 Mb ( 306, 2, 100) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 83.99643, renormalised to 84.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -605.58520600 Ry Harris-Foulkes estimate = -605.84511637 Ry estimated scf accuracy < 0.34322577 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 3.3 total cpu time spent up to now is 28.3 secs total energy = -605.62256061 Ry Harris-Foulkes estimate = -605.90115975 Ry estimated scf accuracy < 0.61359839 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.6 secs total energy = -605.74754949 Ry Harris-Foulkes estimate = -605.75549247 Ry estimated scf accuracy < 0.01534981 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 5.7 total cpu time spent up to now is 45.5 secs total energy = -605.74569570 Ry Harris-Foulkes estimate = -605.76169691 Ry estimated scf accuracy < 0.06570639 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 7.2 total cpu time spent up to now is 55.4 secs total energy = -605.75377425 Ry Harris-Foulkes estimate = -605.75406923 Ry estimated scf accuracy < 0.00110860 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 7.8 total cpu time spent up to now is 65.0 secs total energy = -605.75393247 Ry Harris-Foulkes estimate = -605.75393999 Ry estimated scf accuracy < 0.00001831 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 4.1 total cpu time spent up to now is 74.2 secs total energy = -605.75393501 Ry Harris-Foulkes estimate = -605.75394807 Ry estimated scf accuracy < 0.00003346 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.6 total cpu time spent up to now is 81.2 secs total energy = -605.75393927 Ry Harris-Foulkes estimate = -605.75394570 Ry estimated scf accuracy < 0.00002411 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.4 secs total energy = -605.75394259 Ry Harris-Foulkes estimate = -605.75394311 Ry estimated scf accuracy < 0.00000170 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 94.2 secs total energy = -605.75394288 Ry Harris-Foulkes estimate = -605.75394289 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 3.0 total cpu time spent up to now is 102.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13887 PWs) bands (ev): -13.5484 -13.5484 -13.5470 -13.5470 -13.5451 -13.5451 -13.5437 -13.5437 -13.5367 -13.5367 -13.5333 -13.5333 -10.9994 -10.9994 -10.9980 -10.9980 -10.9877 -10.9877 -10.9863 -10.9863 -10.9849 -10.9849 -10.9781 -10.9781 -10.9768 -10.9768 -10.9746 -10.9746 -10.9664 -10.9664 -8.3484 -8.3484 -8.2383 -8.2383 -8.2371 -8.2371 -7.7668 -7.7668 -7.7621 -7.7621 -7.6089 -7.6089 -2.9132 -2.9132 -2.7746 -2.7746 -2.7648 -2.7648 1.6776 1.6776 1.6832 1.6832 2.0938 2.0938 2.2141 2.2141 2.4866 2.4866 2.5062 2.5062 2.6803 2.6803 2.6965 2.6965 3.0366 3.0366 3.0608 3.0608 3.0805 3.0805 3.2046 3.2046 3.2384 3.2384 3.3841 3.3841 3.4014 3.4014 3.4287 3.4287 3.9186 3.9186 3.9224 3.9224 5.5101 5.5101 5.5216 5.5216 5.6269 5.6269 6.9621 6.9621 6.9822 6.9822 7.0977 7.0977 7.6466 7.6466 7.6759 7.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0726 ( 13886 PWs) bands (ev): -13.5484 -13.5484 -13.5470 -13.5470 -13.5451 -13.5451 -13.5437 -13.5437 -13.5367 -13.5367 -13.5333 -13.5333 -10.9994 -10.9994 -10.9980 -10.9980 -10.9877 -10.9877 -10.9863 -10.9863 -10.9849 -10.9849 -10.9781 -10.9781 -10.9768 -10.9768 -10.9746 -10.9746 -10.9664 -10.9664 -8.3346 -8.3346 -8.2935 -8.2935 -8.1894 -8.1894 -7.8255 -7.8255 -7.6889 -7.6889 -7.6298 -7.6298 -2.8913 -2.8913 -2.8350 -2.8350 -2.7262 -2.7262 1.5968 1.5968 1.8218 1.8218 1.9824 1.9824 2.3050 2.3050 2.4136 2.4136 2.5476 2.5476 2.6265 2.6265 2.7968 2.7968 2.9414 2.9414 3.0498 3.0498 3.1084 3.1084 3.1590 3.1590 3.2872 3.2872 3.3463 3.3463 3.4191 3.4191 3.5453 3.5453 3.7467 3.7467 4.0212 4.0212 5.4812 5.4812 5.5654 5.5654 5.6115 5.6115 6.9384 6.9384 7.0234 7.0234 7.0798 7.0798 7.6303 7.6304 7.7042 7.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 13862 PWs) bands (ev): -13.5489 -13.5488 -13.5475 -13.5475 -13.5456 -13.5455 -13.5442 -13.5441 -13.5371 -13.5371 -13.5338 -13.5338 -11.0075 -11.0072 -11.0061 -11.0058 -10.9956 -10.9956 -10.9902 -10.9901 -10.9888 -10.9887 -10.9784 -10.9784 -10.9750 -10.9750 -10.9736 -10.9736 -10.9633 -10.9633 -8.1750 -8.1750 -8.0748 -8.0747 -8.0735 -8.0735 -7.6630 -7.6629 -7.6588 -7.6588 -7.5290 -7.5290 -3.0292 -3.0289 -2.9747 -2.9741 -2.9615 -2.9614 1.2609 1.2639 1.4143 1.4158 1.5062 1.5094 1.7195 1.7465 1.8125 1.8178 1.8731 1.8926 2.3175 2.3609 2.4276 2.4538 2.5044 2.5429 2.7173 2.7257 2.7381 2.7799 2.8526 2.8652 3.0756 3.1036 3.1644 3.1800 3.4208 3.4444 3.6303 3.6380 3.7280 3.7373 3.8601 3.8872 6.0114 6.0329 6.2048 6.2296 6.3015 6.3288 7.3532 7.3729 7.5443 7.5557 7.6249 7.6412 7.8406 7.8567 7.9165 7.9222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0726 ( 13864 PWs) bands (ev): -13.5489 -13.5488 -13.5475 -13.5475 -13.5456 -13.5455 -13.5442 -13.5441 -13.5371 -13.5371 -13.5338 -13.5338 -11.0075 -11.0072 -11.0061 -11.0058 -10.9956 -10.9956 -10.9902 -10.9901 -10.9888 -10.9887 -10.9784 -10.9784 -10.9750 -10.9750 -10.9736 -10.9736 -10.9633 -10.9633 -8.1625 -8.1625 -8.1246 -8.1246 -8.0305 -8.0304 -7.7136 -7.7136 -7.5965 -7.5964 -7.5465 -7.5465 -3.0179 -3.0176 -2.9988 -2.9987 -2.9486 -2.9483 1.2649 1.2674 1.3983 1.3985 1.5211 1.5245 1.7169 1.7501 1.8203 1.8232 1.8613 1.8883 2.3132 2.3505 2.4236 2.4504 2.5211 2.5619 2.6946 2.6998 2.7670 2.8105 2.8448 2.8576 3.0227 3.0400 3.2359 3.2541 3.4208 3.4373 3.6176 3.6216 3.7139 3.7262 3.8716 3.8953 6.0162 6.0372 6.2017 6.2271 6.3017 6.3277 7.3621 7.3800 7.5222 7.5339 7.6357 7.6536 7.8392 7.8498 7.9051 7.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 13810 PWs) bands (ev): -13.5520 -13.5519 -13.5506 -13.5505 -13.5441 -13.5441 -13.5427 -13.5427 -13.5402 -13.5402 -13.5323 -13.5323 -11.0280 -11.0278 -11.0266 -11.0264 -11.0162 -11.0162 -10.9895 -10.9895 -10.9881 -10.9881 -10.9777 -10.9777 -10.9683 -10.9683 -10.9669 -10.9669 -10.9566 -10.9566 -7.8008 -7.8008 -7.7378 -7.7376 -7.7367 -7.7365 -7.5196 -7.5193 -7.5157 -7.5156 -7.4503 -7.4503 -3.3767 -3.3764 -3.3671 -3.3669 -3.3464 -3.3462 0.5809 0.5868 0.6401 0.6491 0.7879 0.8152 1.2509 1.2984 1.4541 1.4953 1.5333 1.5486 1.9286 1.9682 2.0915 2.1426 2.1508 2.1650 2.2414 2.2552 2.3583 2.4086 2.4783 2.4812 2.9659 2.9777 3.0281 3.0533 3.1967 3.2276 3.3419 3.3423 3.4336 3.4447 3.5988 3.6230 6.3616 6.3914 6.5460 6.5819 6.6301 6.6590 7.6098 7.6434 7.7649 7.7789 7.9465 7.9521 8.1936 8.2047 8.2906 8.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0726 ( 13788 PWs) bands (ev): -13.5520 -13.5519 -13.5506 -13.5505 -13.5441 -13.5441 -13.5427 -13.5427 -13.5402 -13.5402 -13.5323 -13.5323 -11.0280 -11.0278 -11.0266 -11.0264 -11.0162 -11.0162 -10.9895 -10.9895 -10.9881 -10.9881 -10.9777 -10.9777 -10.9683 -10.9683 -10.9669 -10.9669 -10.9566 -10.9566 -7.7933 -7.7932 -7.7683 -7.7683 -7.7098 -7.7097 -7.5463 -7.5462 -7.4842 -7.4842 -7.4588 -7.4587 -3.3765 -3.3762 -3.3672 -3.3670 -3.3464 -3.3462 0.5580 0.5720 0.6850 0.7061 0.7632 0.7650 1.2760 1.2953 1.4327 1.4377 1.5643 1.6032 1.9793 1.9854 2.0214 2.0303 2.1662 2.2073 2.2827 2.2965 2.3619 2.3691 2.4758 2.4769 2.9285 2.9512 3.0484 3.0593 3.1964 3.2364 3.3654 3.3848 3.4614 3.4753 3.5490 3.5744 6.3821 6.4135 6.5237 6.5308 6.6270 6.6945 7.5840 7.6554 7.8147 7.8263 7.8942 7.9169 8.1678 8.1779 8.3349 8.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 13823 PWs) bands (ev): -13.5503 -13.5502 -13.5489 -13.5488 -13.5455 -13.5454 -13.5441 -13.5440 -13.5385 -13.5385 -13.5337 -13.5337 -11.0189 -11.0185 -11.0174 -11.0171 -11.0069 -11.0069 -10.9940 -10.9939 -10.9926 -10.9925 -10.9822 -10.9822 -10.9709 -10.9709 -10.9695 -10.9695 -10.9592 -10.9592 -7.8919 -7.8917 -7.8168 -7.8165 -7.8156 -7.8152 -7.5382 -7.5374 -7.5349 -7.5338 -7.4504 -7.4502 -3.2811 -3.2800 -3.2714 -3.2709 -3.2635 -3.2631 0.9158 0.9236 0.9371 0.9485 0.9742 0.9969 1.1919 1.2453 1.3834 1.4096 1.4571 1.4952 1.7520 1.7535 1.7617 1.8208 2.0018 2.0658 2.3398 2.3933 2.4844 2.5132 2.6391 2.6605 2.9933 3.0278 3.0803 3.1053 3.1501 3.1947 3.4994 3.5971 3.6864 3.7003 3.7204 3.8052 6.5018 6.5216 6.6888 6.7170 6.8435 6.8924 7.6379 7.6592 7.8331 7.8389 7.9611 7.9767 8.1511 8.1863 8.2363 8.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0726 ( 13835 PWs) bands (ev): -13.5503 -13.5502 -13.5489 -13.5488 -13.5455 -13.5454 -13.5441 -13.5440 -13.5385 -13.5385 -13.5337 -13.5337 -11.0189 -11.0185 -11.0174 -11.0171 -11.0070 -11.0069 -10.9940 -10.9939 -10.9926 -10.9925 -10.9822 -10.9822 -10.9709 -10.9709 -10.9695 -10.9695 -10.9592 -10.9592 -7.8827 -7.8824 -7.8535 -7.8535 -7.7836 -7.7833 -7.5717 -7.5715 -7.4942 -7.4941 -7.4612 -7.4609 -3.2804 -3.2792 -3.2728 -3.2724 -3.2628 -3.2624 0.9181 0.9278 0.9435 0.9546 0.9627 0.9681 1.2512 1.2814 1.3529 1.3794 1.4319 1.4694 1.7030 1.7581 1.8676 1.8825 1.9721 2.0119 2.3315 2.3668 2.4555 2.4760 2.7308 2.7373 2.9463 2.9995 3.0814 3.1174 3.1530 3.1844 3.5170 3.5997 3.6561 3.6604 3.7492 3.8247 6.5153 6.5496 6.6632 6.6882 6.8604 6.8909 7.6341 7.6450 7.8369 7.8506 7.9712 7.9947 8.1310 8.1513 8.2319 8.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 13792 PWs) bands (ev): -13.5509 -13.5508 -13.5495 -13.5494 -13.5457 -13.5455 -13.5443 -13.5441 -13.5391 -13.5391 -13.5339 -13.5339 -11.0232 -11.0231 -11.0218 -11.0217 -11.0114 -11.0114 -10.9989 -10.9986 -10.9975 -10.9973 -10.9871 -10.9870 -10.9684 -10.9683 -10.9670 -10.9669 -10.9566 -10.9566 -7.6272 -7.6258 -7.5959 -7.5949 -7.5930 -7.5927 -7.5004 -7.4993 -7.4973 -7.4946 -7.4681 -7.4673 -3.4876 -3.4862 -3.4850 -3.4840 -3.4747 -3.4746 0.6375 0.6412 0.6903 0.6968 0.8133 0.8206 1.0517 1.0679 1.1402 1.1769 1.2310 1.2501 1.4016 1.4607 1.4766 1.5017 1.5974 1.6648 2.1700 2.2835 2.4141 2.5776 2.6557 2.6838 2.7379 2.7876 2.8861 2.9443 2.9859 3.0386 3.4460 3.4956 3.5961 3.6450 3.6823 3.6864 6.7273 6.7299 6.8895 6.9512 7.0108 7.1018 7.7087 7.7639 7.9033 7.9942 8.0765 8.1233 8.2448 8.2534 8.3368 8.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0726 ( 13799 PWs) bands (ev): -13.5509 -13.5508 -13.5495 -13.5494 -13.5457 -13.5455 -13.5443 -13.5441 -13.5391 -13.5391 -13.5339 -13.5339 -11.0232 -11.0231 -11.0218 -11.0217 -11.0114 -11.0114 -10.9989 -10.9986 -10.9975 -10.9973 -10.9871 -10.9870 -10.9684 -10.9683 -10.9670 -10.9669 -10.9566 -10.9566 -7.6246 -7.6227 -7.6081 -7.6080 -7.5817 -7.5807 -7.5110 -7.5102 -7.4844 -7.4837 -7.4712 -7.4701 -3.4875 -3.4862 -3.4850 -3.4841 -3.4747 -3.4746 0.6227 0.6293 0.7077 0.7176 0.8156 0.8214 1.0612 1.0807 1.1303 1.1613 1.2054 1.2222 1.3679 1.4370 1.5372 1.5576 1.6032 1.6551 2.2314 2.3091 2.3914 2.4764 2.5708 2.6616 2.7519 2.8050 2.8958 2.9733 3.0309 3.0843 3.4788 3.5004 3.5689 3.5936 3.6579 3.7215 6.7087 6.7820 6.8473 6.9255 7.0560 7.0890 7.7287 7.7990 7.8498 7.9755 8.0510 8.1572 8.2107 8.2691 8.3505 8.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.0726 ( 13864 PWs) bands (ev): -13.5489 -13.5488 -13.5475 -13.5475 -13.5456 -13.5455 -13.5442 -13.5441 -13.5371 -13.5371 -13.5338 -13.5338 -11.0075 -11.0072 -11.0061 -11.0058 -10.9956 -10.9956 -10.9902 -10.9901 -10.9888 -10.9887 -10.9784 -10.9784 -10.9750 -10.9750 -10.9736 -10.9736 -10.9633 -10.9633 -8.1624 -8.1623 -8.1248 -8.1248 -8.0304 -8.0303 -7.7136 -7.7135 -7.5967 -7.5967 -7.5463 -7.5463 -3.0219 -3.0217 -2.9926 -2.9925 -2.9507 -2.9505 1.3041 1.3090 1.3217 1.3239 1.5665 1.5740 1.7443 1.7635 1.7702 1.7838 1.8795 1.9184 2.2657 2.2956 2.4679 2.4773 2.5239 2.5426 2.7168 2.7307 2.7877 2.8132 2.8255 2.8589 2.9764 3.0000 3.3141 3.3236 3.3766 3.3807 3.5943 3.6014 3.7776 3.7976 3.8381 3.8383 6.0920 6.0959 6.1126 6.1286 6.3212 6.3641 7.4138 7.4275 7.4386 7.4520 7.6663 7.6919 7.8496 7.8499 7.8872 7.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.0726 ( 13788 PWs) bands (ev): -13.5520 -13.5519 -13.5506 -13.5505 -13.5441 -13.5441 -13.5427 -13.5427 -13.5402 -13.5402 -13.5323 -13.5323 -11.0280 -11.0278 -11.0266 -11.0264 -11.0162 -11.0162 -10.9895 -10.9895 -10.9881 -10.9881 -10.9777 -10.9777 -10.9683 -10.9683 -10.9669 -10.9669 -10.9566 -10.9566 -7.7933 -7.7932 -7.7682 -7.7682 -7.7100 -7.7099 -7.5458 -7.5456 -7.4853 -7.4853 -7.4581 -7.4581 -3.3799 -3.3795 -3.3613 -3.3607 -3.3492 -3.3491 0.5670 0.5751 0.6555 0.6571 0.7966 0.8150 1.3102 1.3374 1.3736 1.3951 1.5305 1.6077 1.9338 1.9931 2.0577 2.0802 2.1566 2.1668 2.2864 2.3104 2.4034 2.4109 2.4585 2.4694 2.9307 2.9476 3.0866 3.1242 3.1614 3.2000 3.2250 3.2699 3.5111 3.5263 3.6061 3.6094 6.4142 6.4269 6.4614 6.4851 6.6495 6.7277 7.6373 7.6946 7.7153 7.7244 7.9616 7.9678 8.2091 8.2139 8.2849 8.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3521 ev ! total energy = -605.75394289 Ry Harris-Foulkes estimate = -605.75394289 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.98153681 Ry hartree contribution = 158.18876958 Ry xc contribution = -191.49673740 Ry ewald contribution = -335.46443825 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PbI2.save init_run : 5.63s CPU 3.04s WALL ( 1 calls) electrons : 148.08s CPU 95.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.38s CPU 2.34s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 113.62s CPU 76.89s WALL ( 12 calls) sum_band : 28.52s CPU 15.14s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.09s WALL ( 12 calls) newd : 5.88s CPU 3.04s WALL ( 12 calls) mix_rho : 0.24s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.18s WALL ( 300 calls) cegterg : 108.26s CPU 74.08s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.03s CPU 2.54s WALL ( 144 calls) addusdens : 1.20s CPU 0.79s WALL ( 12 calls) Called by *egterg: h_psi : 77.24s CPU 48.19s WALL ( 690 calls) s_psi : 5.66s CPU 3.59s WALL ( 690 calls) g_psi : 0.11s CPU 0.06s WALL ( 534 calls) cdiaghg : 18.69s CPU 16.65s WALL ( 666 calls) cegterg:over : 2.80s CPU 2.58s WALL ( 534 calls) cegterg:upda : 3.17s CPU 2.21s WALL ( 534 calls) cegterg:last : 0.69s CPU 0.70s WALL ( 144 calls) cdiaghg:chol : 0.83s CPU 0.70s WALL ( 666 calls) cdiaghg:inve : 0.52s CPU 0.46s WALL ( 666 calls) cdiaghg:para : 1.17s CPU 1.10s WALL ( 1332 calls) Called by h_psi: h_psi:vloc : 65.03s CPU 40.39s WALL ( 690 calls) h_psi:vnl : 12.04s CPU 7.72s WALL ( 690 calls) add_vuspsi : 6.78s CPU 4.30s WALL ( 690 calls) General routines calbec : 8.07s CPU 4.88s WALL ( 834 calls) fft : 0.64s CPU 0.35s WALL ( 366 calls) ffts : 0.09s CPU 0.05s WALL ( 96 calls) fftw : 81.20s CPU 48.78s WALL ( 178352 calls) interpolate : 0.18s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 49.47s CPU 30.00s WALL ( 178814 calls) PWSCF : 2m39.36s CPU 1m48.16s WALL This run was terminated on: 6: 8: 0 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=