Program PWSCF v.5.1.1 starts on 16Jul2015 at 17:24:27 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 64 17 3119 2594 377 Max 74 65 18 3124 2613 382 Sum 2345 2077 573 99873 83393 12123 bravais-lattice index = 14 lattice parameter (alat) = 11.4139 a.u. unit-cell volume = 1915.8513 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.413945 celldm(2)= 1.064570 celldm(3)= 1.210265 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.064570 0.000000 ) a(3) = ( 0.000000 0.000000 1.210265 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.939347 -0.000000 ) b(3) = ( 0.000000 0.000000 0.826265 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Pb read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 0 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6051325 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6051325 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2754218), wk = 0.0555556 k( 3) = ( 0.0000000 0.3131156 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3131156 0.2754218), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2754218), wk = 0.1111111 k( 7) = ( 0.2500000 0.3131156 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3131156 0.2754218), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2754218), wk = 0.0555556 k( 11) = ( -0.5000000 0.3131156 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3131156 0.2754218), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 99873 G-vectors FFT dimensions: ( 54, 60, 72) Smooth grid: 83393 G-vectors FFT dimensions: ( 50, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 674, 96) NL pseudopotentials 1.40 Mb ( 337, 272) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3121) G-vector shells 0.01 Mb ( 1597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.95 Mb ( 674, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.80 Mb ( 272, 2, 96) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 79.99575, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 81.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.7 secs total energy = -623.79191170 Ry Harris-Foulkes estimate = -624.21741869 Ry estimated scf accuracy < 1.00193842 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16.7 secs total energy = -623.95980971 Ry Harris-Foulkes estimate = -623.96930409 Ry estimated scf accuracy < 0.04772842 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 5.5 total cpu time spent up to now is 24.8 secs total energy = -623.96268045 Ry Harris-Foulkes estimate = -623.96544567 Ry estimated scf accuracy < 0.01553687 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 1.4 total cpu time spent up to now is 30.2 secs total energy = -623.96374585 Ry Harris-Foulkes estimate = -623.96381325 Ry estimated scf accuracy < 0.00114555 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 5.9 total cpu time spent up to now is 38.6 secs total energy = -623.96387072 Ry Harris-Foulkes estimate = -623.96391477 Ry estimated scf accuracy < 0.00021429 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 44.8 secs total energy = -623.96390074 Ry Harris-Foulkes estimate = -623.96390354 Ry estimated scf accuracy < 0.00003088 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 50.8 secs total energy = -623.96390667 Ry Harris-Foulkes estimate = -623.96390591 Ry estimated scf accuracy < 0.00000738 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 2.1 total cpu time spent up to now is 57.5 secs total energy = -623.96390801 Ry Harris-Foulkes estimate = -623.96390844 Ry estimated scf accuracy < 0.00000209 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 63.2 secs total energy = -623.96390833 Ry Harris-Foulkes estimate = -623.96390826 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 70.3 secs total energy = -623.96390840 Ry Harris-Foulkes estimate = -623.96390838 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 2.2 total cpu time spent up to now is 76.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10441 PWs) bands (ev): -13.2689 -13.2689 -13.2555 -13.2555 -13.2154 -13.2154 -13.2117 -13.2117 -13.1367 -13.1367 -13.1303 -13.1303 -13.1018 -13.1018 -13.0998 -13.0998 -10.7734 -10.7734 -10.7288 -10.7288 -10.7139 -10.7139 -10.7057 -10.7057 -10.6482 -10.6482 -10.6378 -10.6378 -10.5995 -10.5995 -10.5781 -10.5781 -10.5708 -10.5708 -10.5597 -10.5597 -10.5297 -10.5297 -10.5205 -10.5205 -8.1460 -8.1460 -6.8461 -6.8461 -6.8137 -6.8137 -6.5400 -6.5400 -3.2442 -3.2442 -3.0096 -3.0096 -2.6712 -2.6712 -1.3871 -1.3871 1.1912 1.1912 1.8316 1.8316 1.8890 1.8890 2.0829 2.0829 2.2926 2.2926 2.4739 2.4739 2.7937 2.7937 2.9262 2.9262 3.2093 3.2093 3.4581 3.4581 3.9647 3.9647 4.1049 4.1049 5.8370 5.8370 6.6569 6.6569 6.8383 6.8383 7.1340 7.1340 7.5251 7.5251 8.2754 8.2754 8.4413 8.4413 8.7144 8.7144 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 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 0.2754 ( 10434 PWs) bands (ev): -13.2659 -13.2652 -13.2591 -13.2586 -13.2147 -13.2142 -13.2127 -13.2125 -13.1364 -13.1337 -13.1332 -13.1305 -13.1032 -13.1021 -13.0996 -13.0987 -10.7634 -10.7617 -10.7433 -10.7359 -10.7165 -10.7097 -10.7079 -10.7075 -10.6458 -10.6458 -10.6411 -10.6403 -10.5972 -10.5926 -10.5876 -10.5815 -10.5706 -10.5640 -10.5633 -10.5592 -10.5286 -10.5270 -10.5233 -10.5231 -7.9373 -7.9361 -7.4031 -7.3998 -6.5511 -6.5494 -6.5219 -6.5209 -3.1728 -3.1717 -3.0245 -3.0244 -2.3307 -2.3243 -1.6500 -1.6465 1.0290 1.2344 1.2455 1.4912 1.9006 2.0466 2.1166 2.1625 2.4331 2.4369 2.6023 2.7695 2.8197 2.8634 2.9609 3.0971 3.2061 3.2460 3.2752 3.3054 3.6816 3.7201 3.9054 3.9085 6.5115 6.6365 6.8374 6.8898 7.0304 7.1327 7.4097 7.4621 7.5596 7.7187 7.9532 8.0869 8.1742 8.1967 8.3593 8.4569 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 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 0.3131-0.0000 ( 10444 PWs) bands (ev): -13.2689 -13.2689 -13.2554 -13.2554 -13.2142 -13.2142 -13.2110 -13.2110 -13.1367 -13.1367 -13.1306 -13.1306 -13.1023 -13.1023 -13.0996 -13.0996 -10.7734 -10.7734 -10.7224 -10.7224 -10.7117 -10.7117 -10.7014 -10.7014 -10.6474 -10.6474 -10.6363 -10.6363 -10.5985 -10.5985 -10.5812 -10.5812 -10.5755 -10.5755 -10.5680 -10.5680 -10.5303 -10.5303 -10.5213 -10.5213 -7.9717 -7.9717 -6.8786 -6.8786 -6.8386 -6.8386 -6.7723 -6.7723 -3.5117 -3.5117 -2.7511 -2.7511 -2.3093 -2.3093 -1.8527 -1.8527 1.3736 1.3736 1.6306 1.6306 1.9893 1.9893 2.1692 2.1692 2.4077 2.4077 2.6959 2.6959 3.0237 3.0237 3.3544 3.3544 3.5331 3.5331 3.5713 3.5713 3.7315 3.7315 3.8226 3.8226 5.4199 5.4199 5.9793 5.9793 6.7290 6.7290 7.0555 7.0555 7.8230 7.8230 8.2062 8.2062 8.3298 8.3298 8.7750 8.7750 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 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 0.3131 0.2754 ( 10426 PWs) bands (ev): -13.2660 -13.2650 -13.2591 -13.2584 -13.2135 -13.2132 -13.2117 -13.2117 -13.1367 -13.1337 -13.1337 -13.1305 -13.1038 -13.1021 -13.0998 -13.0984 -10.7639 -10.7594 -10.7372 -10.7361 -10.7093 -10.7070 -10.7035 -10.7026 -10.6449 -10.6448 -10.6395 -10.6394 -10.5977 -10.5969 -10.5893 -10.5867 -10.5733 -10.5701 -10.5688 -10.5654 -10.5288 -10.5275 -10.5236 -10.5235 -7.7662 -7.7625 -7.2558 -7.2509 -6.8237 -6.8227 -6.7300 -6.7298 -3.1541 -3.1538 -2.8065 -2.8040 -2.2743 -2.2738 -2.0204 -2.0199 1.4279 1.4701 1.5919 1.7124 1.7952 1.8499 2.1945 2.1957 2.5535 2.5910 2.6422 2.6807 2.9050 2.9538 3.0203 3.0543 3.2655 3.3936 3.4768 3.5069 3.6823 3.7367 3.8061 3.8180 5.9860 6.2507 6.4824 6.5063 6.8765 6.9744 7.1783 7.3328 7.6493 7.7986 8.0351 8.0760 8.2995 8.4301 8.4579 8.5293 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 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 = 0.2500-0.0000-0.0000 ( 10437 PWs) bands (ev): -13.2689 -13.2666 -13.2580 -13.2554 -13.2154 -13.2149 -13.2117 -13.2115 -13.1367 -13.1367 -13.1304 -13.1303 -13.1020 -13.1007 -13.1000 -13.0989 -10.7716 -10.7707 -10.7272 -10.7269 -10.7190 -10.7180 -10.7039 -10.7035 -10.6472 -10.6449 -10.6390 -10.6380 -10.5991 -10.5991 -10.5780 -10.5779 -10.5726 -10.5708 -10.5631 -10.5580 -10.5300 -10.5291 -10.5214 -10.5203 -8.1162 -8.1154 -6.8377 -6.8377 -6.8255 -6.8253 -6.5250 -6.5210 -3.3151 -3.3138 -3.1428 -3.1418 -2.7549 -2.7471 -1.2517 -1.2507 1.0515 1.1873 1.6463 1.6619 1.7595 1.8873 1.9933 2.0552 2.1509 2.1787 2.4593 2.5746 2.9432 3.0214 3.0576 3.1761 3.4106 3.4345 3.6793 3.7415 3.8521 3.8571 4.2049 4.2701 5.7574 6.2554 6.6333 6.8099 6.8124 6.9517 7.2987 7.4695 7.5264 7.7058 7.9291 8.1959 8.3373 8.3778 8.5277 8.8816 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 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 = 0.2500-0.0000 0.2754 ( 10446 PWs) bands (ev): -13.2657 -13.2646 -13.2602 -13.2586 -13.2155 -13.2142 -13.2124 -13.2113 -13.1365 -13.1336 -13.1333 -13.1304 -13.1029 -13.1018 -13.0990 -13.0982 -10.7649 -10.7609 -10.7446 -10.7372 -10.7145 -10.7099 -10.7073 -10.7034 -10.6468 -10.6453 -10.6393 -10.6384 -10.5975 -10.5929 -10.5882 -10.5824 -10.5707 -10.5652 -10.5637 -10.5591 -10.5288 -10.5267 -10.5240 -10.5226 -7.9086 -7.9078 -7.3832 -7.3807 -6.5620 -6.5603 -6.5152 -6.5121 -3.2640 -3.2633 -3.1671 -3.1654 -2.3716 -2.3639 -1.6111 -1.6063 0.9740 1.1240 1.2713 1.4098 1.8024 1.9879 2.2217 2.3098 2.3384 2.4571 2.5471 2.7113 2.8004 3.0122 3.0911 3.1855 3.2665 3.3314 3.6750 3.7155 3.8621 3.9160 3.9818 4.0376 6.2028 6.4623 6.6555 6.7506 6.8042 7.1493 7.3249 7.3707 7.5374 7.7450 7.8337 7.9486 8.1194 8.3957 8.4861 8.6191 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 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 = 0.2500 0.3131-0.0000 ( 10420 PWs) bands (ev): -13.2688 -13.2665 -13.2579 -13.2553 -13.2142 -13.2141 -13.2113 -13.2108 -13.1368 -13.1368 -13.1306 -13.1305 -13.1023 -13.1014 -13.0995 -13.0989 -10.7716 -10.7705 -10.7240 -10.7220 -10.7163 -10.7121 -10.7021 -10.6995 -10.6466 -10.6452 -10.6388 -10.6369 -10.5986 -10.5974 -10.5811 -10.5807 -10.5751 -10.5750 -10.5683 -10.5662 -10.5302 -10.5295 -10.5214 -10.5209 -7.9493 -7.9478 -6.8539 -6.8514 -6.8300 -6.8293 -6.7773 -6.7732 -3.5707 -3.5703 -2.8061 -2.8050 -2.5472 -2.5455 -1.7863 -1.7859 1.2557 1.2692 1.5910 1.6286 1.8165 1.8280 2.0715 2.3141 2.5623 2.6273 2.6839 2.7572 3.2820 3.3142 3.4575 3.4861 3.5708 3.6107 3.6519 3.6694 3.7834 3.7886 3.8221 3.8795 5.7753 5.9478 6.3070 6.4573 6.4682 6.7089 6.8468 7.3571 7.5941 7.6230 7.9392 8.1048 8.3874 8.5030 8.6117 8.6803 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 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 = 0.2500 0.3131 0.2754 ( 10424 PWs) bands (ev): -13.2656 -13.2646 -13.2601 -13.2586 -13.2145 -13.2134 -13.2115 -13.2105 -13.1368 -13.1338 -13.1337 -13.1305 -13.1034 -13.1018 -13.0993 -13.0981 -10.7628 -10.7606 -10.7402 -10.7367 -10.7093 -10.7072 -10.7023 -10.7007 -10.6460 -10.6446 -10.6390 -10.6382 -10.5982 -10.5964 -10.5897 -10.5868 -10.5725 -10.5690 -10.5675 -10.5650 -10.5286 -10.5269 -10.5237 -10.5229 -7.7440 -7.7407 -7.2398 -7.2356 -6.8040 -6.8007 -6.7294 -6.7270 -3.2281 -3.2273 -2.8614 -2.8570 -2.4808 -2.4800 -2.0585 -2.0553 1.3224 1.3960 1.5932 1.6723 1.8530 1.9266 2.1664 2.2567 2.5060 2.6630 2.7644 2.7959 3.0354 3.1001 3.3323 3.3787 3.4675 3.5281 3.5990 3.6372 3.7438 3.8257 3.8735 3.9382 5.8182 5.9928 6.5211 6.6112 6.7984 6.9948 7.1550 7.3338 7.4961 7.7007 7.8529 7.9856 8.1912 8.2806 8.3960 8.5051 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 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 =-0.5000 0.0000 0.0000 ( 10408 PWs) bands (ev): -13.2665 -13.2665 -13.2579 -13.2579 -13.2150 -13.2150 -13.2116 -13.2116 -13.1367 -13.1367 -13.1304 -13.1304 -13.1010 -13.1010 -13.0991 -13.0991 -10.7686 -10.7686 -10.7257 -10.7257 -10.7221 -10.7221 -10.7024 -10.7024 -10.6432 -10.6432 -10.6401 -10.6401 -10.5985 -10.5985 -10.5778 -10.5778 -10.5728 -10.5728 -10.5614 -10.5614 -10.5294 -10.5294 -10.5212 -10.5212 -8.0839 -8.0839 -6.8401 -6.8401 -6.8287 -6.8287 -6.5052 -6.5052 -3.3503 -3.3503 -3.3019 -3.3019 -2.8133 -2.8133 -1.1367 -1.1367 1.0904 1.0904 1.4953 1.4953 1.7632 1.7632 1.9276 1.9276 2.0612 2.0612 2.6118 2.6118 3.2046 3.2046 3.2204 3.2204 3.4441 3.4441 3.7034 3.7034 4.1254 4.1254 4.4043 4.4043 6.2854 6.2854 6.9354 6.9354 6.9895 6.9895 7.4459 7.4459 7.7102 7.7102 8.2305 8.2305 8.2358 8.2358 8.3565 8.3565 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 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 =-0.5000 0.0000 0.2754 ( 10428 PWs) bands (ev): -13.2658 -13.2632 -13.2615 -13.2590 -13.2159 -13.2142 -13.2121 -13.2104 -13.1366 -13.1336 -13.1334 -13.1304 -13.1024 -13.1013 -13.0987 -13.0979 -10.7676 -10.7558 -10.7493 -10.7387 -10.7118 -10.7080 -10.7077 -10.7003 -10.6466 -10.6453 -10.6381 -10.6365 -10.5977 -10.5931 -10.5887 -10.5836 -10.5703 -10.5646 -10.5645 -10.5608 -10.5287 -10.5265 -10.5239 -10.5229 -7.8782 -7.8781 -7.3630 -7.3614 -6.5722 -6.5704 -6.5086 -6.5080 -3.3303 -3.3290 -3.3155 -3.3133 -2.4134 -2.4055 -1.5882 -1.5819 1.0092 1.1096 1.2420 1.3453 1.6999 1.8975 2.2809 2.3164 2.3301 2.3969 2.5471 2.6979 2.7488 2.9886 3.3177 3.3198 3.3996 3.4853 3.7933 3.7951 4.1911 4.2147 4.2823 4.2863 6.2418 6.3853 6.4561 6.7542 6.8697 6.9385 6.9526 7.1950 7.7692 7.8808 8.0265 8.1292 8.1768 8.1784 8.3217 8.3577 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 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 =-0.5000 0.3131 0.0000 ( 10378 PWs) bands (ev): -13.2664 -13.2664 -13.2579 -13.2579 -13.2141 -13.2141 -13.2111 -13.2111 -13.1369 -13.1369 -13.1306 -13.1306 -13.1015 -13.1015 -13.0989 -13.0989 -10.7684 -10.7684 -10.7256 -10.7256 -10.7151 -10.7151 -10.7003 -10.7003 -10.6435 -10.6435 -10.6403 -10.6403 -10.5976 -10.5976 -10.5805 -10.5805 -10.5749 -10.5749 -10.5665 -10.5665 -10.5294 -10.5294 -10.5210 -10.5210 -7.9246 -7.9246 -6.8261 -6.8261 -6.8048 -6.8048 -6.7950 -6.7950 -3.6282 -3.6282 -2.8481 -2.8481 -2.7507 -2.7507 -1.7434 -1.7434 1.0839 1.0839 1.6317 1.6317 1.7023 1.7023 2.2287 2.2287 2.4730 2.4730 3.1684 3.1684 3.3472 3.3472 3.5853 3.5853 3.6225 3.6225 3.7009 3.7009 3.8187 3.8187 4.1767 4.1767 6.0967 6.0967 6.4531 6.4531 6.9604 6.9604 7.3639 7.3639 7.5171 7.5171 7.9280 7.9280 8.1138 8.1138 8.5216 8.5216 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 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 =-0.5000 0.3131 0.2754 ( 10418 PWs) bands (ev): -13.2656 -13.2633 -13.2613 -13.2590 -13.2151 -13.2136 -13.2113 -13.2098 -13.1369 -13.1338 -13.1337 -13.1305 -13.1030 -13.1015 -13.0989 -13.0977 -10.7654 -10.7558 -10.7454 -10.7378 -10.7087 -10.7053 -10.7038 -10.6987 -10.6464 -10.6447 -10.6388 -10.6372 -10.5977 -10.5966 -10.5899 -10.5872 -10.5718 -10.5678 -10.5664 -10.5646 -10.5281 -10.5263 -10.5232 -10.5227 -7.7208 -7.7185 -7.2236 -7.2201 -6.7768 -6.7763 -6.7320 -6.7307 -3.2946 -3.2934 -2.9426 -2.9379 -2.6246 -2.6242 -2.1164 -2.1163 1.2354 1.3416 1.6243 1.6985 1.8194 1.9273 2.2240 2.2859 2.5365 2.6460 2.7420 2.7765 3.2619 3.4181 3.5051 3.5637 3.6070 3.6072 3.6826 3.7171 3.9648 3.9773 4.1666 4.1960 5.8827 6.1790 6.2817 6.4166 6.8134 6.8334 7.1623 7.2569 7.3813 7.5025 7.7003 7.7585 8.2585 8.3238 8.4389 8.5522 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 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 4.7454 ev ! total energy = -623.96390844 Ry Harris-Foulkes estimate = -623.96390841 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -268.49316617 Ry hartree contribution = 173.26977903 Ry xc contribution = -149.20876663 Ry ewald contribution = -379.53175467 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PbS.save init_run : 2.42s CPU 2.74s WALL ( 1 calls) electrons : 68.08s CPU 72.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.85s WALL ( 1 calls) potinit : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 54.31s CPU 58.13s WALL ( 11 calls) sum_band : 9.29s CPU 9.94s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.12s WALL ( 12 calls) newd : 4.49s CPU 4.49s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 276 calls) cegterg : 49.95s CPU 53.77s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.98s WALL ( 132 calls) addusdens : 1.59s CPU 1.59s WALL ( 11 calls) Called by *egterg: h_psi : 30.80s CPU 33.98s WALL ( 518 calls) s_psi : 4.29s CPU 4.27s WALL ( 518 calls) g_psi : 0.10s CPU 0.10s WALL ( 374 calls) cdiaghg : 10.04s CPU 9.91s WALL ( 506 calls) cegterg:over : 2.31s CPU 2.24s WALL ( 374 calls) cegterg:upda : 0.94s CPU 1.07s WALL ( 374 calls) cegterg:last : 0.48s CPU 0.53s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 25.36s CPU 28.47s WALL ( 518 calls) h_psi:vnl : 5.40s CPU 5.44s WALL ( 518 calls) add_vuspsi : 2.89s CPU 2.99s WALL ( 518 calls) General routines calbec : 3.46s CPU 3.41s WALL ( 650 calls) fft : 0.31s CPU 0.33s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 29.18s CPU 32.64s WALL ( 152204 calls) interpolate : 0.13s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 16.78s CPU 18.36s WALL ( 152652 calls) PWSCF : 1m14.05s CPU 1m20.12s WALL This run was terminated on: 17:25:47 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=