Program PWSCF v.5.1.1 starts on 26Jun2015 at 11:43:25 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 19 17 5 945 785 119 Max 20 18 6 958 802 127 Sum 931 835 241 45535 38055 5869 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 873.1610 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.993541 celldm(2)= 1.000000 celldm(3)= 1.973995 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 1.973995 ) 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 0.506587 ) 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) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1688623), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1688623), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1688623), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1688623), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1688623), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1688623), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1688623), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1688623), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1688623), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1688623), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1688623), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1688623), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 45535 G-vectors FFT dimensions: ( 40, 40, 75) Smooth grid: 38055 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 222, 48) NL pseudopotentials 0.23 Mb ( 111, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 956) G-vector shells 0.00 Mb ( 436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 222, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99787, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 43.9 secs per-process dynamical memory: 33.6 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 50.7 secs total energy = -311.91572318 Ry Harris-Foulkes estimate = -312.12847424 Ry estimated scf accuracy < 0.50274696 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.0 total cpu time spent up to now is 55.5 secs total energy = -312.00246071 Ry Harris-Foulkes estimate = -312.00536763 Ry estimated scf accuracy < 0.02015380 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 5.5 total cpu time spent up to now is 61.7 secs total energy = -312.00342864 Ry Harris-Foulkes estimate = -312.00454257 Ry estimated scf accuracy < 0.00734589 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.3 total cpu time spent up to now is 65.5 secs total energy = -312.00392538 Ry Harris-Foulkes estimate = -312.00390537 Ry estimated scf accuracy < 0.00028573 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 4.9 total cpu time spent up to now is 72.5 secs total energy = -312.00395704 Ry Harris-Foulkes estimate = -312.00400205 Ry estimated scf accuracy < 0.00009684 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -312.00397928 Ry Harris-Foulkes estimate = -312.00399412 Ry estimated scf accuracy < 0.00003881 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 82.1 secs total energy = -312.00398419 Ry Harris-Foulkes estimate = -312.00398449 Ry estimated scf accuracy < 0.00000305 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 86.7 secs total energy = -312.00398485 Ry Harris-Foulkes estimate = -312.00398471 Ry estimated scf accuracy < 0.00000113 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 91.1 secs total energy = -312.00398492 Ry Harris-Foulkes estimate = -312.00398496 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 96.5 secs total energy = -312.00398498 Ry Harris-Foulkes estimate = -312.00398498 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4769 PWs) bands (ev): -12.2671 -12.2671 -12.2659 -12.2659 -12.2527 -12.2527 -12.2456 -12.2456 -9.7189 -9.7189 -9.7167 -9.7167 -9.6984 -9.6984 -9.6879 -9.6879 -9.6787 -9.6787 -9.6736 -9.6736 -6.8084 -6.8084 -6.3934 -6.3934 -1.9853 -1.9853 -0.7536 -0.7536 3.8216 3.8216 4.2201 4.2201 4.3679 4.3679 4.3727 4.3727 4.5074 4.5074 5.3076 5.3076 6.6984 6.6984 7.9985 7.9985 8.9096 8.9096 9.5655 9.5657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 4732 PWs) bands (ev): -12.2668 -12.2668 -12.2662 -12.2662 -12.2509 -12.2509 -12.2473 -12.2473 -9.7182 -9.7182 -9.7170 -9.7170 -9.6937 -9.6937 -9.6843 -9.6843 -9.6838 -9.6838 -9.6772 -9.6772 -6.7163 -6.7163 -6.5104 -6.5104 -1.6916 -1.6916 -1.0826 -1.0826 4.0656 4.0656 4.2975 4.2975 4.3435 4.3435 4.4071 4.4071 4.4745 4.4745 4.8808 4.8808 7.1682 7.1682 7.7857 7.7857 8.9841 8.9841 9.2968 9.2968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4773 PWs) bands (ev): -12.2665 -12.2663 -12.2649 -12.2648 -12.2539 -12.2512 -12.2482 -12.2441 -9.7244 -9.7203 -9.7174 -9.7139 -9.6969 -9.6956 -9.6940 -9.6935 -9.6776 -9.6771 -9.6760 -9.6720 -6.6776 -6.6708 -6.2803 -6.2773 -1.9036 -1.8999 -0.9730 -0.9715 3.3465 3.5591 3.7463 3.9165 3.9334 4.0988 4.3022 4.3413 4.3815 4.4535 5.4014 5.4252 6.7293 7.2110 7.7917 8.2042 8.6530 8.8693 9.1532 9.7757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1689 ( 4749 PWs) bands (ev): -12.2661 -12.2659 -12.2653 -12.2651 -12.2524 -12.2496 -12.2494 -12.2458 -9.7231 -9.7211 -9.7163 -9.7145 -9.6932 -9.6912 -9.6910 -9.6896 -9.6815 -9.6802 -9.6795 -9.6776 -6.5884 -6.5826 -6.3910 -6.3872 -1.6647 -1.6628 -1.2005 -1.1997 3.3524 3.5201 3.5265 3.6273 4.1296 4.1396 4.2673 4.2994 4.7348 4.7800 5.2263 5.2445 7.1023 7.4236 7.7253 7.8412 8.8331 8.9750 9.1428 9.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4747 PWs) bands (ev): -12.2658 -12.2648 -12.2633 -12.2627 -12.2535 -12.2507 -12.2488 -12.2447 -9.7410 -9.7290 -9.7276 -9.7175 -9.6999 -9.6994 -9.6867 -9.6856 -9.6819 -9.6763 -9.6674 -9.6654 -6.3294 -6.3174 -6.0089 -6.0012 -1.7337 -1.7306 -1.5173 -1.5119 2.3426 2.6111 3.4497 3.5391 3.7014 3.7088 4.1118 4.1665 4.4655 4.5282 4.7224 4.7579 6.7737 6.8304 8.0945 8.2312 8.7727 8.8155 9.2748 9.4382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1689 ( 4753 PWs) bands (ev): -12.2652 -12.2642 -12.2639 -12.2632 -12.2523 -12.2499 -12.2491 -12.2462 -9.7373 -9.7305 -9.7256 -9.7198 -9.6958 -9.6951 -9.6884 -9.6867 -9.6810 -9.6763 -9.6710 -9.6709 -6.2549 -6.2440 -6.0952 -6.0864 -1.6659 -1.6625 -1.5578 -1.5532 2.5314 2.7526 3.1087 3.2247 3.7765 3.7998 3.9726 4.0330 4.4612 4.5367 4.8366 4.8896 7.1366 7.2318 7.8346 8.0179 8.7933 9.0109 9.1075 9.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4761 PWs) bands (ev): -12.2654 -12.2646 -12.2622 -12.2617 -12.2521 -12.2511 -12.2474 -12.2460 -9.7523 -9.7471 -9.7325 -9.7282 -9.7000 -9.6994 -9.6838 -9.6831 -9.6738 -9.6714 -9.6588 -9.6587 -5.9511 -5.9432 -5.7890 -5.7843 -2.0248 -2.0189 -1.6414 -1.6412 2.0859 2.3379 2.7010 2.9069 3.3979 3.3997 3.9757 3.9898 4.3998 4.4369 4.6785 4.7285 6.3682 6.4365 8.1940 8.2392 8.6491 8.6551 9.2387 9.2462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1689 ( 4757 PWs) bands (ev): -12.2646 -12.2639 -12.2630 -12.2624 -12.2508 -12.2498 -12.2485 -12.2472 -9.7469 -9.7419 -9.7370 -9.7324 -9.6959 -9.6952 -9.6875 -9.6868 -9.6712 -9.6693 -9.6634 -9.6626 -5.9105 -5.9034 -5.8293 -5.8239 -1.9521 -1.9468 -1.7637 -1.7610 2.4266 2.6270 2.9053 2.9571 3.5153 3.5277 3.7691 3.8279 4.0145 4.0229 4.3474 4.4060 7.0314 7.1177 7.9167 8.0267 8.7544 8.8729 9.1614 9.3127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4747 PWs) bands (ev): -12.2674 -12.2662 -12.2625 -12.2611 -12.2539 -12.2508 -12.2492 -12.2444 -9.7365 -9.7293 -9.7219 -9.7122 -9.6962 -9.6958 -9.6919 -9.6897 -9.6813 -9.6785 -9.6722 -9.6679 -6.4357 -6.4246 -6.0865 -6.0795 -1.7746 -1.7713 -1.3535 -1.3501 2.6268 2.8607 3.5880 3.6164 3.8175 3.8346 3.9227 3.9272 4.4545 4.6618 4.8107 4.9579 7.2139 7.6617 7.6668 7.9687 8.7021 8.9089 8.9289 9.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1689 ( 4751 PWs) bands (ev): -12.2670 -12.2664 -12.2623 -12.2615 -12.2527 -12.2504 -12.2491 -12.2460 -9.7343 -9.7307 -9.7187 -9.7137 -9.6935 -9.6927 -9.6892 -9.6870 -9.6824 -9.6818 -9.6764 -9.6735 -6.3556 -6.3455 -6.1817 -6.1737 -1.6505 -1.6480 -1.4403 -1.4378 2.7626 2.9807 3.1915 3.3345 3.6781 3.7055 3.8983 3.9015 4.8384 4.9104 4.9844 5.0489 7.2776 7.5234 7.7455 7.9206 8.7314 8.9414 9.0343 9.4612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4743 PWs) bands (ev): -12.2685 -12.2667 -12.2593 -12.2578 -12.2532 -12.2513 -12.2485 -12.2456 -9.7494 -9.7385 -9.7378 -9.7165 -9.6992 -9.6954 -9.6855 -9.6821 -9.6804 -9.6761 -9.6641 -9.6631 -6.0593 -6.0480 -5.8310 -5.8221 -1.8833 -1.8753 -1.6431 -1.6427 2.1916 2.4540 2.9566 3.0355 3.3998 3.4089 3.6260 3.6912 4.1875 4.3166 4.7964 4.9331 7.0653 7.2748 8.0031 8.1326 8.8307 8.9027 9.0851 9.1828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1689 ( 4747 PWs) bands (ev): -12.2679 -12.2670 -12.2590 -12.2582 -12.2523 -12.2509 -12.2486 -12.2467 -9.7462 -9.7408 -9.7321 -9.7213 -9.6952 -9.6927 -9.6868 -9.6846 -9.6773 -9.6753 -9.6684 -9.6681 -6.0043 -5.9936 -5.8902 -5.8807 -1.8303 -1.8237 -1.7107 -1.7079 2.4432 2.6986 2.8258 3.0481 3.2156 3.3279 3.5706 3.6246 4.2984 4.4351 4.7155 4.7801 7.1626 7.2794 7.9858 8.1155 8.6168 8.7322 9.1660 9.3589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4770 PWs) bands (ev): -12.2688 -12.2666 -12.2586 -12.2574 -12.2527 -12.2514 -12.2473 -12.2461 -9.7523 -9.7472 -9.7418 -9.7212 -9.7010 -9.6958 -9.6823 -9.6822 -9.6772 -9.6726 -9.6609 -9.6588 -5.8225 -5.8220 -5.7356 -5.7303 -2.1435 -2.1426 -1.6101 -1.6084 2.3115 2.3872 2.6055 2.6737 3.1280 3.1485 3.3727 3.5144 4.1011 4.1792 4.9524 5.0494 6.9800 7.0064 8.0680 8.2627 8.7240 8.7718 9.0474 9.2251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1689 ( 4757 PWs) bands (ev): -12.2681 -12.2670 -12.2584 -12.2578 -12.2518 -12.2509 -12.2477 -12.2469 -9.7494 -9.7444 -9.7401 -9.7272 -9.6969 -9.6929 -9.6857 -9.6850 -9.6729 -9.6715 -9.6649 -9.6634 -5.8001 -5.7984 -5.7560 -5.7520 -2.0383 -2.0378 -1.7771 -1.7764 2.4691 2.5086 2.7566 2.7724 3.2753 3.3347 3.4227 3.4742 4.1280 4.1442 4.4201 4.5305 7.1035 7.1098 7.9986 8.1404 8.5657 8.6585 9.1404 9.2895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4723 PWs) bands (ev): -12.2703 -12.2673 -12.2566 -12.2565 -12.2519 -12.2506 -12.2479 -12.2466 -9.7485 -9.7450 -9.7442 -9.7233 -9.6969 -9.6893 -9.6861 -9.6805 -9.6795 -9.6775 -9.6634 -9.6624 -5.7845 -5.7800 -5.6985 -5.6922 -2.1808 -2.1769 -1.5797 -1.5783 2.4175 2.4220 2.6430 2.8183 2.8274 2.8580 3.2969 3.4854 3.5853 3.5941 5.1896 5.2708 7.6709 7.7009 8.0327 8.2334 8.7308 8.7439 9.1180 9.1487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1689 ( 4743 PWs) bands (ev): -12.2696 -12.2680 -12.2565 -12.2564 -12.2514 -12.2508 -12.2477 -12.2470 -9.7475 -9.7457 -9.7382 -9.7271 -9.6944 -9.6867 -9.6865 -9.6835 -9.6768 -9.6757 -9.6680 -9.6672 -5.7632 -5.7584 -5.7188 -5.7131 -2.0562 -2.0530 -1.7604 -1.7597 2.2902 2.3106 2.6312 2.6319 3.1089 3.1984 3.6279 3.6520 3.9167 3.9655 4.6411 4.7117 7.0327 7.0327 7.8758 7.8900 8.6949 8.7719 9.4776 9.5020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1650 0.1689 ( 4749 PWs) bands (ev): -12.2661 -12.2659 -12.2653 -12.2651 -12.2524 -12.2496 -12.2494 -12.2458 -9.7231 -9.7211 -9.7163 -9.7145 -9.6932 -9.6912 -9.6910 -9.6896 -9.6815 -9.6803 -9.6795 -9.6776 -6.5884 -6.5826 -6.3910 -6.3872 -1.6647 -1.6628 -1.2005 -1.1997 3.3524 3.5201 3.5265 3.6273 4.1296 4.1396 4.2673 4.2994 4.7348 4.7800 5.2263 5.2445 7.1023 7.4236 7.7253 7.8412 8.8331 8.9750 9.1428 9.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1689 ( 4753 PWs) bands (ev): -12.2652 -12.2642 -12.2639 -12.2632 -12.2523 -12.2499 -12.2491 -12.2462 -9.7373 -9.7305 -9.7256 -9.7198 -9.6958 -9.6951 -9.6884 -9.6867 -9.6810 -9.6763 -9.6710 -9.6709 -6.2549 -6.2440 -6.0952 -6.0864 -1.6659 -1.6625 -1.5578 -1.5532 2.5314 2.7526 3.1087 3.2247 3.7765 3.7998 3.9726 4.0330 4.4612 4.5368 4.8366 4.8896 7.1366 7.2318 7.8346 8.0179 8.7933 9.0109 9.1075 9.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1689 ( 4757 PWs) bands (ev): -12.2646 -12.2639 -12.2630 -12.2624 -12.2508 -12.2498 -12.2485 -12.2472 -9.7469 -9.7419 -9.7370 -9.7324 -9.6959 -9.6952 -9.6875 -9.6868 -9.6712 -9.6693 -9.6634 -9.6626 -5.9105 -5.9034 -5.8293 -5.8239 -1.9521 -1.9468 -1.7636 -1.7610 2.4266 2.6270 2.9053 2.9571 3.5153 3.5277 3.7691 3.8279 4.0145 4.0229 4.3474 4.4060 7.0314 7.1177 7.9167 8.0267 8.7544 8.8729 9.1614 9.3127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1689 ( 4747 PWs) bands (ev): -12.2679 -12.2670 -12.2590 -12.2582 -12.2523 -12.2509 -12.2486 -12.2467 -9.7462 -9.7408 -9.7321 -9.7213 -9.6952 -9.6927 -9.6868 -9.6846 -9.6773 -9.6753 -9.6684 -9.6681 -6.0043 -5.9936 -5.8902 -5.8807 -1.8303 -1.8237 -1.7107 -1.7079 2.4432 2.6986 2.8258 3.0481 3.2156 3.3279 3.5707 3.6246 4.2985 4.4351 4.7154 4.7801 7.1626 7.2794 7.9858 8.1155 8.6168 8.7322 9.1660 9.3589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0044 ev ! total energy = -312.00398499 Ry Harris-Foulkes estimate = -312.00398499 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.48674492 Ry hartree contribution = 75.58197808 Ry xc contribution = -74.51508789 Ry ewald contribution = -203.58413026 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PbS.save init_run : 5.51s CPU 18.26s WALL ( 1 calls) electrons : 54.88s CPU 57.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 2.64s WALL ( 1 calls) potinit : 0.42s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 44.97s CPU 45.39s WALL ( 11 calls) sum_band : 7.13s CPU 7.28s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.98s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.21s CPU 0.65s WALL ( 12 calls) newd : 2.73s CPU 2.91s WALL ( 12 calls) mix_rho : 0.19s CPU 1.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 460 calls) cegterg : 42.59s CPU 42.83s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.82s WALL ( 220 calls) addusdens : 0.65s CPU 0.66s WALL ( 11 calls) Called by *egterg: h_psi : 25.37s CPU 26.44s WALL ( 836 calls) s_psi : 2.89s CPU 2.95s WALL ( 836 calls) g_psi : 0.05s CPU 0.07s WALL ( 596 calls) cdiaghg : 8.46s CPU 8.45s WALL ( 816 calls) cegterg:over : 2.96s CPU 2.76s WALL ( 596 calls) cegterg:upda : 0.50s CPU 0.69s WALL ( 596 calls) cegterg:last : 0.28s CPU 0.34s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 19.91s CPU 20.25s WALL ( 836 calls) h_psi:vnl : 5.43s CPU 6.12s WALL ( 836 calls) add_vuspsi : 1.95s CPU 2.23s WALL ( 836 calls) General routines calbec : 4.75s CPU 5.07s WALL ( 1056 calls) fft : 0.67s CPU 2.29s WALL ( 356 calls) ffts : 0.03s CPU 0.09s WALL ( 92 calls) fftw : 22.86s CPU 23.05s WALL ( 129052 calls) interpolate : 0.21s CPU 0.28s WALL ( 92 calls) Parallel routines fft_scatter : 15.93s CPU 15.93s WALL ( 129500 calls) PWSCF : 1m 7.91s CPU 1m44.79s WALL This run was terminated on: 11:45: 9 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=