Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:14 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 5 439 361 59 Max 20 18 6 444 371 64 Sum 931 823 253 21125 17631 2909 bravais-lattice index = 14 lattice parameter (alat) = 7.9746 a.u. unit-cell volume = 404.8570 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.974644 celldm(2)= 1.000000 celldm(3)= 0.921801 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 0.921801 ) 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 1.084833 ) 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) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1808055), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3616110), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5424165), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1808055), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3616110), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5424165), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1808055), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3616110), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5424165), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1808055), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3616110), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5424165), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1808055), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3616110), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5424165), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1808055), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3616110), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5424165), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1808055), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3616110), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5424165), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 21125 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 17631 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 102, 28) NL pseudopotentials 0.05 Mb ( 51, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 444) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 102, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 19.99894, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 52.8 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 59.1 secs total energy = -155.95271378 Ry Harris-Foulkes estimate = -156.06652361 Ry estimated scf accuracy < 0.26751658 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -155.99139790 Ry Harris-Foulkes estimate = -155.99378924 Ry estimated scf accuracy < 0.01148768 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 3.2 total cpu time spent up to now is 63.9 secs total energy = -155.99164202 Ry Harris-Foulkes estimate = -155.99237560 Ry estimated scf accuracy < 0.00365081 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 1.3 total cpu time spent up to now is 65.5 secs total energy = -155.99183077 Ry Harris-Foulkes estimate = -155.99182078 Ry estimated scf accuracy < 0.00008575 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 3.5 total cpu time spent up to now is 68.1 secs total energy = -155.99185508 Ry Harris-Foulkes estimate = -155.99186983 Ry estimated scf accuracy < 0.00003345 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 1.6 total cpu time spent up to now is 69.8 secs total energy = -155.99185667 Ry Harris-Foulkes estimate = -155.99185710 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs total energy = -155.99185716 Ry Harris-Foulkes estimate = -155.99185721 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2171 PWs) bands (ev): -11.5655 -11.5655 -11.5394 -11.5394 -9.0176 -9.0176 -8.9929 -8.9929 -8.9461 -8.9461 -5.9597 -5.9597 0.0390 0.0390 4.6473 4.6473 5.1083 5.1083 5.2087 5.2087 9.0669 9.0669 10.4921 10.4921 12.1297 12.1297 12.6953 12.6953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1808 ( 2182 PWs) bands (ev): -11.5667 -11.5650 -11.5354 -11.5354 -9.0157 -9.0157 -8.9813 -8.9813 -8.9555 -8.9523 -5.7879 -5.7879 -0.4132 -0.4132 4.8490 4.8490 5.2436 5.2436 5.3138 5.3311 8.9826 8.9826 10.6265 10.6318 11.0227 11.0227 13.6359 13.6359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3616 ( 2218 PWs) bands (ev): -11.5674 -11.5658 -11.5280 -11.5280 -9.0119 -9.0119 -8.9710 -8.9678 -8.9580 -8.9580 -5.3614 -5.3614 -1.3423 -1.3423 5.3938 5.3938 5.5594 5.5782 5.6512 5.6512 8.2215 8.2215 9.8565 9.8565 10.8911 10.8913 14.6475 14.6478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5424 ( 2200 PWs) bands (ev): -11.5670 -11.5670 -11.5245 -11.5245 -9.0099 -9.0099 -8.9771 -8.9771 -8.9463 -8.9463 -5.0758 -5.0758 -1.8555 -1.8555 5.6363 5.6363 5.7036 5.7036 6.4636 6.4636 7.0476 7.0476 9.6143 9.6143 10.9890 10.9890 14.8164 14.8165 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2191 PWs) bands (ev): -11.5634 -11.5634 -11.5390 -11.5390 -9.0147 -9.0147 -8.9906 -8.9906 -8.9485 -8.9485 -5.7856 -5.7856 -0.3060 -0.3060 4.6887 4.6887 5.0133 5.0133 5.1764 5.1764 8.7363 8.7363 10.3781 10.3781 12.1264 12.1264 12.5314 12.5314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1808 ( 2202 PWs) bands (ev): -11.5650 -11.5626 -11.5355 -11.5354 -9.0126 -9.0124 -8.9803 -8.9791 -8.9602 -8.9551 -5.6223 -5.6204 -0.5638 -0.5634 4.1921 4.2903 5.0122 5.0249 5.8216 5.8572 8.4296 8.7972 10.1044 10.4095 11.0734 11.1374 13.4465 13.4866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3616 ( 2212 PWs) bands (ev): -11.5658 -11.5635 -11.5289 -11.5288 -9.0080 -9.0078 -8.9793 -8.9743 -8.9569 -8.9562 -5.2232 -5.2217 -1.2169 -1.2160 4.1642 4.2530 5.3727 5.3782 5.9980 6.0055 7.8986 8.3934 9.5678 10.0799 10.5944 10.6230 13.8120 13.8183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5424 ( 2222 PWs) bands (ev): -11.5651 -11.5651 -11.5258 -11.5258 -9.0054 -9.0054 -8.9857 -8.9857 -8.9455 -8.9455 -4.9649 -4.9649 -1.6211 -1.6211 4.5844 4.5844 5.5269 5.5269 5.6002 5.6002 8.0226 8.0226 9.5899 9.5899 10.5214 10.5214 13.8017 13.8017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2203 PWs) bands (ev): -11.5594 -11.5594 -11.5382 -11.5382 -9.0119 -9.0119 -8.9853 -8.9853 -8.9507 -8.9507 -5.3675 -5.3675 -1.0491 -1.0491 4.3640 4.3640 5.0168 5.0168 5.3804 5.3804 8.2673 8.2673 10.4274 10.4274 11.6528 11.6528 12.6352 12.6352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1808 ( 2200 PWs) bands (ev): -11.5617 -11.5582 -11.5358 -11.5352 -9.0110 -9.0092 -8.9804 -8.9737 -8.9616 -8.9583 -5.2326 -5.2270 -0.9958 -0.9912 3.8161 4.0128 4.6109 4.6498 5.8509 5.8518 7.5732 8.4227 9.7396 10.5645 11.2248 11.2284 13.2799 13.3505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3616 ( 2199 PWs) bands (ev): -11.5628 -11.5591 -11.5309 -11.5305 -9.0117 -9.0025 -8.9864 -8.9859 -8.9522 -8.9497 -4.9173 -4.9126 -0.9612 -0.9586 3.1276 3.3195 4.8169 4.9776 5.1308 5.1459 7.8085 8.6988 9.0731 9.8088 10.5349 10.8084 13.7514 13.8151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5424 ( 2212 PWs) bands (ev): -11.5615 -11.5615 -11.5285 -11.5285 -9.0092 -9.0092 -8.9920 -8.9920 -8.9409 -8.9409 -4.7300 -4.7300 -1.0119 -1.0119 3.3981 3.3981 3.9362 3.9362 5.4464 5.4464 8.3166 8.3166 9.6607 9.6607 9.8215 9.8215 13.8522 13.8522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2200 PWs) bands (ev): -11.5576 -11.5576 -11.5377 -11.5377 -9.0119 -9.0119 -8.9829 -8.9829 -8.9501 -8.9501 -5.1023 -5.1023 -1.4702 -1.4702 4.1858 4.1858 4.9304 4.9304 5.6195 5.6195 8.2020 8.2020 10.1704 10.1704 11.7167 11.7167 12.2138 12.2138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1808 ( 2190 PWs) bands (ev): -11.5601 -11.5562 -11.5360 -11.5349 -9.0134 -9.0087 -8.9809 -8.9724 -8.9585 -8.9572 -4.9929 -4.9855 -1.2890 -1.2809 3.7942 4.0623 4.4286 4.4976 5.6471 5.6497 7.2415 8.1784 9.7497 10.6672 11.3209 11.3329 13.1364 13.2592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3616 ( 2206 PWs) bands (ev): -11.5613 -11.5570 -11.5319 -11.5313 -9.0192 -9.0020 -8.9911 -8.9842 -8.9487 -8.9451 -4.7448 -4.7386 -0.8417 -0.8383 2.8219 3.1244 4.0650 4.3550 5.0007 5.0118 7.7149 8.5478 8.9734 9.5992 10.5563 10.9182 14.3246 14.4437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5424 ( 2220 PWs) bands (ev): -11.5597 -11.5597 -11.5299 -11.5299 -9.0174 -9.0174 -8.9896 -8.9896 -8.9373 -8.9373 -4.6046 -4.6046 -0.5657 -0.5657 2.8432 2.8432 3.1786 3.1786 5.3777 5.3777 8.2015 8.2015 9.5135 9.5135 9.6660 9.6660 14.5602 14.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2193 PWs) bands (ev): -11.5618 -11.5587 -11.5389 -11.5381 -9.0166 -9.0063 -8.9866 -8.9866 -8.9515 -8.9515 -5.4856 -5.4840 -0.8381 -0.8331 3.9992 4.2670 5.1576 5.2429 5.4583 5.5471 8.1913 8.5763 10.2574 10.4639 11.5717 11.5765 12.9357 12.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1808 ( 2207 PWs) bands (ev): -11.5628 -11.5588 -11.5363 -11.5348 -9.0147 -9.0040 -8.9779 -8.9746 -8.9661 -8.9586 -5.3400 -5.3364 -0.8584 -0.8544 3.9774 4.1173 4.3439 4.4734 6.1014 6.1390 8.0674 8.6234 9.6096 10.1651 10.6442 11.7003 13.5050 13.5566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3616 ( 2205 PWs) bands (ev): -11.5636 -11.5601 -11.5317 -11.5287 -9.0107 -9.0004 -8.9881 -8.9791 -8.9575 -8.9516 -5.0002 -4.9936 -1.0240 -1.0216 3.4347 3.5807 4.7649 4.8823 5.3908 5.4723 7.9904 8.6952 9.2586 9.4976 10.4894 11.2264 13.7017 13.7531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5424 ( 2196 PWs) bands (ev): -11.5625 -11.5622 -11.5298 -11.5259 -9.0111 -9.0015 -8.9949 -8.9866 -8.9478 -8.9402 -4.7951 -4.7867 -1.1933 -1.1918 3.7053 3.7394 4.3465 4.4660 5.3299 5.3362 7.5931 8.7358 9.0528 9.5871 10.4580 11.2703 13.4730 13.4953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2201 PWs) bands (ev): -11.5603 -11.5542 -11.5387 -11.5372 -9.0181 -8.9989 -8.9832 -8.9828 -8.9542 -8.9533 -5.1111 -5.1110 -1.4064 -1.4062 3.3362 3.6299 5.5741 5.6034 5.7996 5.9424 7.8961 8.4757 9.9029 10.2413 11.0656 11.0865 13.1189 13.2728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1808 ( 2203 PWs) bands (ev): -11.5610 -11.5547 -11.5372 -11.5342 -9.0162 -8.9978 -8.9784 -8.9723 -8.9671 -8.9599 -4.9998 -4.9931 -1.2386 -1.2327 3.5092 3.7992 4.3076 4.5125 5.8344 5.8710 7.8660 8.6853 9.4283 10.1642 10.6544 11.3303 13.5598 13.6902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3616 ( 2204 PWs) bands (ev): -11.5614 -11.5566 -11.5347 -11.5286 -9.0178 -8.9972 -8.9932 -8.9805 -8.9555 -8.9467 -4.7524 -4.7386 -0.8348 -0.8316 3.0352 3.2852 4.1110 4.2851 4.5950 4.7382 7.5895 8.4357 9.1670 9.8122 10.8625 11.4867 14.0675 14.1643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5424 ( 2198 PWs) bands (ev): -11.5598 -11.5594 -11.5337 -11.5260 -9.0269 -9.0024 -8.9924 -8.9841 -8.9480 -8.9353 -4.6148 -4.5977 -0.5932 -0.5914 2.9386 3.0880 3.3374 3.3648 5.0158 5.0265 6.8365 7.7867 9.5006 10.0080 10.8404 11.5239 14.1053 14.1311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2181 PWs) bands (ev): -11.5605 -11.5513 -11.5392 -11.5369 -9.0187 -8.9861 -8.9851 -8.9821 -8.9584 -8.9579 -4.9706 -4.9681 -1.5619 -1.5584 2.8285 3.1303 5.7373 5.7543 6.5652 6.6169 7.4346 8.8482 9.1718 10.2521 10.4945 10.6728 14.5146 14.9649 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 0.8696 0.1305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1808 ( 2190 PWs) bands (ev): -11.5609 -11.5523 -11.5382 -11.5336 -9.0153 -8.9850 -8.9812 -8.9750 -8.9704 -8.9638 -4.8747 -4.8656 -1.3428 -1.3397 3.0946 3.3861 4.5637 4.7987 5.6352 5.6754 8.6276 8.6820 9.4675 10.0066 10.4662 10.5874 14.0851 14.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3616 ( 2211 PWs) bands (ev): -11.5607 -11.5551 -11.5367 -11.5275 -9.0173 -9.0017 -8.9836 -8.9828 -8.9605 -8.9465 -4.6684 -4.6476 -0.7680 -0.7661 3.2579 3.5839 3.7245 4.0311 4.0709 4.1360 7.1580 7.9291 9.7965 10.4694 11.1344 11.6836 14.1812 14.1930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5424 ( 2196 PWs) bands (ev): -11.5589 -11.5582 -11.5363 -11.5247 -9.0343 -8.9938 -8.9922 -8.9816 -8.9555 -8.9343 -4.5565 -4.5306 -0.3411 -0.3411 2.7048 3.0926 3.1033 3.2280 4.6298 4.6453 6.0819 7.0172 10.0681 10.5312 11.6118 12.4736 14.3448 14.3590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5911 ev ! total energy = -155.99185722 Ry Harris-Foulkes estimate = -155.99185719 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.35543398 Ry hartree contribution = 35.17985120 Ry xc contribution = -37.25226908 Ry ewald contribution = -105.56399819 Ry smearing contrib. (-TS) = -0.00000718 Ry convergence has been achieved in 8 iterations Writing output data file PbS.save init_run : 2.45s CPU 23.10s WALL ( 1 calls) electrons : 17.31s CPU 20.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 2.07s WALL ( 1 calls) potinit : 0.36s CPU 2.31s WALL ( 1 calls) Called by electrons: c_bands : 13.31s CPU 13.94s WALL ( 8 calls) sum_band : 2.41s CPU 2.89s WALL ( 8 calls) v_of_rho : 0.25s CPU 1.33s WALL ( 9 calls) v_h : 0.03s CPU 0.12s WALL ( 9 calls) v_xc : 0.21s CPU 0.62s WALL ( 9 calls) newd : 0.89s CPU 1.21s WALL ( 9 calls) mix_rho : 0.30s CPU 1.41s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 476 calls) cegterg : 12.51s CPU 12.74s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.25s WALL ( 224 calls) addusdens : 0.20s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 7.79s CPU 8.63s WALL ( 826 calls) s_psi : 0.69s CPU 0.82s WALL ( 826 calls) g_psi : 0.00s CPU 0.02s WALL ( 574 calls) cdiaghg : 2.47s CPU 2.46s WALL ( 798 calls) cegterg:over : 0.91s CPU 0.79s WALL ( 574 calls) cegterg:upda : 0.02s CPU 0.10s WALL ( 574 calls) cegterg:last : 0.01s CPU 0.05s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 6.55s CPU 6.80s WALL ( 826 calls) h_psi:vnl : 1.23s CPU 1.81s WALL ( 826 calls) add_vuspsi : 0.30s CPU 0.59s WALL ( 826 calls) General routines calbec : 1.27s CPU 1.28s WALL ( 1050 calls) fft : 0.40s CPU 2.25s WALL ( 263 calls) ffts : 0.05s CPU 0.05s WALL ( 68 calls) fftw : 7.72s CPU 7.89s WALL ( 73836 calls) interpolate : 0.08s CPU 0.12s WALL ( 68 calls) Parallel routines fft_scatter : 5.85s CPU 6.01s WALL ( 74167 calls) PWSCF : 0m26.01s CPU 1m17.52s WALL This run was terminated on: 17:30:28 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=