Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:31 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 72 processors 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 20 5 1923 833 123 Max 36 21 6 1930 859 132 Sum 2527 1483 421 138569 61113 9105 bravais-lattice index = 14 lattice parameter (alat) = 10.6392 a.u. unit-cell volume = 1406.0012 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.639157 celldm(2)= 1.000000 celldm(3)= 1.348135 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 1.348135 ) 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 0.741765 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) K 9.00 39.09830 K( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.2472552), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2472552), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2472552), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2472552), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2472552), wk = 0.1600000 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 = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 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 Dense grid: 138569 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 61113 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 230, 72) NL pseudopotentials 0.38 Mb ( 115, 218) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1930) G-vector shells 0.01 Mb ( 983) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 230, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.48 Mb ( 218, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 59.95917, renormalised to 60.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 66.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 14.2 secs total energy = -442.07183055 Ry Harris-Foulkes estimate = -442.86092872 Ry estimated scf accuracy < 0.97888659 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.9 total cpu time spent up to now is 20.5 secs total energy = -441.60493930 Ry Harris-Foulkes estimate = -443.85889102 Ry estimated scf accuracy < 7.16682992 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.8 total cpu time spent up to now is 27.0 secs total energy = -442.71001725 Ry Harris-Foulkes estimate = -442.72877546 Ry estimated scf accuracy < 0.05324541 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-05, avg # of iterations = 3.3 total cpu time spent up to now is 31.8 secs total energy = -442.71633011 Ry Harris-Foulkes estimate = -442.71797672 Ry estimated scf accuracy < 0.00503092 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-06, avg # of iterations = 6.5 total cpu time spent up to now is 38.7 secs total energy = -442.71692042 Ry Harris-Foulkes estimate = -442.71760269 Ry estimated scf accuracy < 0.00124307 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 4.4 total cpu time spent up to now is 44.5 secs total energy = -442.71721030 Ry Harris-Foulkes estimate = -442.71758480 Ry estimated scf accuracy < 0.00101112 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 3.3 total cpu time spent up to now is 49.1 secs total energy = -442.71738949 Ry Harris-Foulkes estimate = -442.71739414 Ry estimated scf accuracy < 0.00001117 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 4.1 total cpu time spent up to now is 55.0 secs total energy = -442.71739931 Ry Harris-Foulkes estimate = -442.71740200 Ry estimated scf accuracy < 0.00000842 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.5 total cpu time spent up to now is 59.9 secs total energy = -442.71739916 Ry Harris-Foulkes estimate = -442.71739988 Ry estimated scf accuracy < 0.00000159 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 65.3 secs total energy = -442.71740004 Ry Harris-Foulkes estimate = -442.71740020 Ry estimated scf accuracy < 0.00000075 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 68.7 secs total energy = -442.71739998 Ry Harris-Foulkes estimate = -442.71740006 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7669 PWs) bands (ev): -26.0071 -26.0071 -25.8466 -25.8466 -15.7302 -15.7302 -11.7960 -11.7960 -11.7703 -11.7703 -11.7575 -11.7575 -11.7141 -11.7141 -9.8971 -9.8971 -9.7052 -9.7052 -9.4921 -9.4921 -9.2748 -9.2748 -9.2437 -9.2437 -9.2362 -9.2362 -9.2193 -9.2193 -9.1766 -9.1766 -9.1619 -9.1619 -9.1575 -9.1575 -9.1455 -9.1455 -9.1163 -9.1163 -4.7261 -4.7261 -3.2332 -3.2332 -0.4483 -0.4483 -0.4264 -0.4264 0.5035 0.5035 1.1829 1.1829 2.0186 2.0186 4.7437 4.7437 5.9447 5.9447 5.9493 5.9493 6.1619 6.1619 6.1865 6.1865 6.4414 6.4414 6.4587 6.4587 6.5630 6.5630 8.6836 8.6836 9.0994 9.1046 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 0.9998 0.9998 0.9986 0.9986 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 0.2473 ( 7651 PWs) bands (ev): -26.0071 -26.0071 -25.8466 -25.8466 -15.7301 -15.7301 -11.7960 -11.7960 -11.7710 -11.7710 -11.7580 -11.7580 -11.7141 -11.7141 -9.8976 -9.8976 -9.7058 -9.7058 -9.5021 -9.5021 -9.2748 -9.2748 -9.2640 -9.2640 -9.2278 -9.2278 -9.2186 -9.2186 -9.2061 -9.2061 -9.1654 -9.1654 -9.1376 -9.1376 -9.1164 -9.1164 -9.1085 -9.1085 -4.7597 -4.7597 -3.1175 -3.1175 -0.4464 -0.4464 -0.4245 -0.4245 0.5226 0.5226 0.7243 0.7243 2.4534 2.4534 4.7165 4.7165 5.4660 5.4660 5.7416 5.7416 5.8984 5.8984 5.9280 5.9280 7.0018 7.0018 7.1052 7.1052 7.1190 7.1190 8.2470 8.2470 9.1015 9.1015 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 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 ( 7670 PWs) bands (ev): -25.9938 -25.9938 -25.8602 -25.8602 -15.7331 -15.7331 -11.7943 -11.7943 -11.7719 -11.7719 -11.7550 -11.7550 -11.7194 -11.7194 -9.8886 -9.8886 -9.7228 -9.7228 -9.4601 -9.4601 -9.2911 -9.2911 -9.2466 -9.2466 -9.2343 -9.2343 -9.2030 -9.2030 -9.1989 -9.1989 -9.1719 -9.1719 -9.1531 -9.1531 -9.1455 -9.1455 -9.0930 -9.0930 -4.7285 -4.7285 -3.0191 -3.0191 -0.4706 -0.4706 -0.4241 -0.4241 -0.0328 -0.0328 1.0843 1.0843 2.1453 2.1453 4.5891 4.5891 5.0928 5.0928 5.4794 5.4794 6.0031 6.0031 6.5699 6.5699 7.0611 7.0611 7.2159 7.2159 7.7206 7.7206 8.1755 8.1755 9.0345 9.0345 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 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 0.2473 ( 7661 PWs) bands (ev): -25.9937 -25.9937 -25.8602 -25.8602 -15.7331 -15.7331 -11.7944 -11.7944 -11.7725 -11.7725 -11.7555 -11.7555 -11.7195 -11.7195 -9.8892 -9.8892 -9.7237 -9.7237 -9.4704 -9.4704 -9.2930 -9.2930 -9.2601 -9.2601 -9.2425 -9.2425 -9.2146 -9.2146 -9.1880 -9.1880 -9.1704 -9.1704 -9.1567 -9.1567 -9.1076 -9.1076 -9.0911 -9.0911 -4.7540 -4.7540 -2.9223 -2.9223 -0.4766 -0.4766 -0.4218 -0.4218 -0.0164 -0.0164 0.8352 0.8352 2.3050 2.3050 4.4383 4.4383 4.9725 4.9725 5.3979 5.3979 6.2464 6.2464 6.8346 6.8346 7.2201 7.2201 7.2665 7.2665 7.5662 7.5662 8.1291 8.1291 8.8428 8.8428 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 0.8981 0.8981 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 ( 7640 PWs) bands (ev): -25.9626 -25.9626 -25.8918 -25.8918 -15.7381 -15.7381 -11.7906 -11.7906 -11.7749 -11.7749 -11.7500 -11.7500 -11.7296 -11.7296 -9.8876 -9.8876 -9.7059 -9.7059 -9.4063 -9.4063 -9.3033 -9.3033 -9.2991 -9.2991 -9.2597 -9.2597 -9.2072 -9.2072 -9.1955 -9.1955 -9.1857 -9.1857 -9.1322 -9.1322 -9.1184 -9.1184 -9.0826 -9.0826 -4.7327 -4.7327 -2.4514 -2.4514 -1.0685 -1.0685 -0.4714 -0.4714 -0.4072 -0.4072 0.9199 0.9199 2.4085 2.4085 4.2252 4.2252 4.4369 4.4369 5.7834 5.7834 5.9458 5.9458 6.8776 6.8776 7.0029 7.0029 7.8830 7.8830 8.2109 8.2109 8.4916 8.4916 8.8572 8.8572 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 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 0.2473 ( 7655 PWs) bands (ev): -25.9627 -25.9627 -25.8917 -25.8917 -15.7381 -15.7381 -11.7908 -11.7908 -11.7752 -11.7752 -11.7504 -11.7504 -11.7298 -11.7298 -9.8883 -9.8883 -9.7073 -9.7073 -9.4148 -9.4148 -9.3258 -9.3258 -9.2884 -9.2884 -9.2622 -9.2622 -9.2384 -9.2384 -9.1770 -9.1770 -9.1599 -9.1599 -9.1403 -9.1403 -9.1013 -9.1013 -9.0778 -9.0778 -4.7466 -4.7466 -2.3994 -2.3994 -1.0097 -1.0097 -0.5066 -0.5066 -0.4038 -0.4038 0.9904 0.9904 2.1313 2.1313 4.0202 4.0202 4.4815 4.4815 5.8856 5.8856 6.2865 6.2865 6.6581 6.6581 7.0813 7.0813 7.6258 7.6258 8.2747 8.2747 8.8190 8.8190 9.1466 9.1466 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 0.3161 0.3161 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 ( 7654 PWs) bands (ev): -25.9704 -25.9704 -25.8839 -25.8839 -15.7372 -15.7372 -11.7921 -11.7921 -11.7722 -11.7722 -11.7534 -11.7534 -11.7266 -11.7266 -9.8831 -9.8831 -9.7110 -9.7110 -9.4274 -9.4274 -9.2987 -9.2987 -9.2765 -9.2765 -9.2579 -9.2579 -9.2202 -9.2202 -9.1961 -9.1961 -9.1819 -9.1819 -9.1296 -9.1296 -9.1248 -9.1248 -9.0812 -9.0812 -4.7319 -4.7319 -2.6129 -2.6129 -0.7877 -0.7877 -0.4738 -0.4738 -0.3847 -0.3847 0.8182 0.8182 2.3464 2.3464 4.5190 4.5190 4.7439 4.7439 5.4822 5.4822 5.7081 5.7081 6.8008 6.8008 7.5102 7.5102 7.7599 7.7599 7.7789 7.7789 8.5241 8.5241 8.9623 8.9623 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 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 0.2473 ( 7644 PWs) bands (ev): -25.9704 -25.9704 -25.8839 -25.8839 -15.7371 -15.7371 -11.7922 -11.7922 -11.7726 -11.7726 -11.7538 -11.7538 -11.7268 -11.7268 -9.8837 -9.8837 -9.7122 -9.7122 -9.4364 -9.4364 -9.3024 -9.3024 -9.2942 -9.2942 -9.2595 -9.2595 -9.2295 -9.2295 -9.1843 -9.1843 -9.1742 -9.1742 -9.1286 -9.1286 -9.1028 -9.1028 -9.0787 -9.0787 -4.7480 -4.7480 -2.5456 -2.5456 -0.7510 -0.7510 -0.4936 -0.4936 -0.4070 -0.4070 0.9187 0.9187 2.0256 2.0256 4.5376 4.5376 4.7918 4.7918 5.2347 5.2347 5.9814 5.9814 6.6909 6.6909 7.4405 7.4405 7.8495 7.8495 8.2429 8.2429 8.4768 8.4768 8.9845 8.9845 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 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 ( 7632 PWs) bands (ev): -25.9437 -25.9437 -25.9108 -25.9108 -15.7398 -15.7398 -11.7910 -11.7910 -11.7698 -11.7698 -11.7552 -11.7552 -11.7305 -11.7305 -9.8845 -9.8845 -9.6737 -9.6737 -9.4209 -9.4209 -9.3161 -9.3161 -9.2957 -9.2957 -9.2721 -9.2721 -9.2363 -9.2363 -9.1994 -9.1994 -9.1818 -9.1818 -9.1102 -9.1102 -9.1072 -9.1072 -9.0792 -9.0792 -4.7341 -4.7341 -2.0800 -2.0800 -1.4709 -1.4709 -0.4508 -0.4508 -0.4027 -0.4027 0.6117 0.6117 2.5011 2.5011 4.4216 4.4216 4.6571 4.6571 5.2417 5.2417 6.3035 6.3035 6.5188 6.5188 7.3853 7.3853 7.9084 7.9084 8.1342 8.1342 8.7818 8.7818 8.8199 8.8199 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 0.1168 0.1168 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 0.2473 ( 7635 PWs) bands (ev): -25.9437 -25.9437 -25.9108 -25.9108 -15.7397 -15.7397 -11.7912 -11.7912 -11.7701 -11.7701 -11.7555 -11.7555 -11.7308 -11.7308 -9.8852 -9.8852 -9.6753 -9.6753 -9.4233 -9.4233 -9.3384 -9.3384 -9.3006 -9.3006 -9.2759 -9.2759 -9.2419 -9.2419 -9.1840 -9.1840 -9.1738 -9.1738 -9.1039 -9.1039 -9.0956 -9.0956 -9.0769 -9.0769 -4.7452 -4.7452 -2.0482 -2.0482 -1.4257 -1.4257 -0.4825 -0.4825 -0.4163 -0.4163 0.9044 0.9044 1.9100 1.9100 4.5218 4.5218 4.6732 4.6732 5.4616 5.4616 6.0146 6.0146 6.2246 6.2246 7.4832 7.4832 8.2038 8.2038 8.4993 8.4993 8.9763 8.9763 9.1420 9.1420 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 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2760 ev ! total energy = -442.71740003 Ry Harris-Foulkes estimate = -442.71740004 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.08902349 Ry hartree contribution = 116.34697620 Ry xc contribution = -106.54217198 Ry ewald contribution = -272.43278334 Ry smearing contrib. (-TS) = -0.00039742 Ry convergence has been achieved in 12 iterations Writing output data file K2Si2Pb2O.save init_run : 2.10s CPU 2.21s WALL ( 1 calls) electrons : 63.11s CPU 65.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.56s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 52.49s CPU 52.84s WALL ( 12 calls) sum_band : 8.68s CPU 8.74s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.18s CPU 0.18s WALL ( 13 calls) newd : 1.60s CPU 1.62s WALL ( 13 calls) mix_rho : 0.18s CPU 0.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 250 calls) cegterg : 51.62s CPU 51.93s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.82s WALL ( 120 calls) addusdens : 1.09s CPU 1.09s WALL ( 12 calls) Called by *egterg: h_psi : 29.35s CPU 29.63s WALL ( 584 calls) s_psi : 0.97s CPU 0.96s WALL ( 584 calls) g_psi : 0.01s CPU 0.02s WALL ( 454 calls) cdiaghg : 19.38s CPU 19.36s WALL ( 574 calls) cegterg:over : 1.44s CPU 1.47s WALL ( 454 calls) cegterg:upda : 0.70s CPU 0.73s WALL ( 454 calls) cegterg:last : 0.26s CPU 0.28s WALL ( 120 calls) cdiaghg:chol : 0.77s CPU 0.73s WALL ( 574 calls) cdiaghg:inve : 0.59s CPU 0.58s WALL ( 574 calls) cdiaghg:para : 2.48s CPU 2.48s WALL ( 1148 calls) Called by h_psi: h_psi:vloc : 26.97s CPU 27.18s WALL ( 584 calls) h_psi:vnl : 2.37s CPU 2.42s WALL ( 584 calls) add_vuspsi : 1.14s CPU 1.15s WALL ( 584 calls) General routines calbec : 1.71s CPU 1.77s WALL ( 704 calls) fft : 0.74s CPU 0.73s WALL ( 387 calls) ffts : 0.07s CPU 0.07s WALL ( 100 calls) fftw : 31.89s CPU 32.23s WALL ( 107672 calls) interpolate : 0.20s CPU 0.20s WALL ( 100 calls) Parallel routines fft_scatter : 28.42s CPU 28.79s WALL ( 108159 calls) PWSCF : 1m10.98s CPU 1m16.92s WALL This run was terminated on: 5:41:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=