Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:13 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 36 10 1673 1004 152 Max 53 37 11 1674 1017 155 Sum 1861 1313 373 60245 36417 5491 bravais-lattice index = 14 lattice parameter (alat) = 9.3825 a.u. unit-cell volume = 835.7659 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 263.0000 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)= 9.382490 celldm(2)= 1.000000 celldm(3)= 1.011883 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.011883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.988256 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 16 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 ) ( 0 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 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1976513), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3953025), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.1976513), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.3953025), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.1976513), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.3953025), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.1976513), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.3953025), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.1976513), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.3953025), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.1976513), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.3953025), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 60245 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 36417 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 258, 62) NL pseudopotentials 0.27 Mb ( 129, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1673) G-vector shells 0.01 Mb ( 810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 258, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.98931, renormalised to 52.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 7.3 total cpu time spent up to now is 10.5 secs total energy = -475.33282730 Ry Harris-Foulkes estimate = -475.37509196 Ry estimated scf accuracy < 0.05995738 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 4.8 total cpu time spent up to now is 14.2 secs total energy = -475.35050012 Ry Harris-Foulkes estimate = -475.36542980 Ry estimated scf accuracy < 0.02646385 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 4.4 total cpu time spent up to now is 17.1 secs total energy = -475.35584436 Ry Harris-Foulkes estimate = -475.35601498 Ry estimated scf accuracy < 0.00049911 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 6.2 total cpu time spent up to now is 21.5 secs total energy = -475.35600704 Ry Harris-Foulkes estimate = -475.35637896 Ry estimated scf accuracy < 0.00093671 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 2.1 total cpu time spent up to now is 23.8 secs total energy = -475.35616124 Ry Harris-Foulkes estimate = -475.35616963 Ry estimated scf accuracy < 0.00001584 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.6 total cpu time spent up to now is 26.8 secs total energy = -475.35616642 Ry Harris-Foulkes estimate = -475.35616636 Ry estimated scf accuracy < 0.00000026 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 2.9 total cpu time spent up to now is 29.4 secs total energy = -475.35616651 Ry Harris-Foulkes estimate = -475.35616651 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 2.4 total cpu time spent up to now is 32.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4545 PWs) bands (ev): -25.1093 -25.1093 -7.9494 -7.9494 -7.5180 -7.5180 -7.5127 -7.5127 -7.4872 -7.4872 -7.4629 -7.4629 -7.4582 -7.4582 -7.4489 -7.4489 -6.8154 -6.8154 -6.8126 -6.8126 -5.0237 -5.0237 -5.0154 -5.0154 -5.0119 -5.0119 -4.9447 -4.9447 -4.9414 -4.9414 -4.9379 -4.9379 -4.8242 -4.8242 -4.7630 -4.7630 -4.7625 -4.7625 -0.1194 -0.1194 3.9312 3.9312 4.0217 4.0217 7.9478 7.9478 7.9906 7.9906 8.6296 8.6296 12.2966 12.2966 12.3001 12.3001 12.9271 12.9272 13.2081 13.2081 13.2405 13.2405 13.3465 13.3467 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 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 0.1977 ( 4573 PWs) bands (ev): -25.1090 -25.1090 -7.9602 -7.9602 -7.5168 -7.5168 -7.5033 -7.5033 -7.4930 -7.4930 -7.4717 -7.4717 -7.4615 -7.4615 -7.4526 -7.4526 -6.8160 -6.8160 -6.8021 -6.8021 -5.0184 -5.0184 -5.0036 -5.0036 -4.9920 -4.9920 -4.9436 -4.9436 -4.9346 -4.9346 -4.9303 -4.9303 -4.8312 -4.8312 -4.7883 -4.7883 -4.7746 -4.7746 0.1217 0.1217 3.2867 3.2867 4.0864 4.0864 8.0629 8.0629 8.4104 8.4104 8.9124 8.9124 11.0224 11.0224 11.4445 11.4445 12.0750 12.0750 13.0795 13.0795 13.5686 13.5687 13.8593 13.8593 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 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 0.3953 ( 4544 PWs) bands (ev): -25.1086 -25.1086 -7.9772 -7.9772 -7.5176 -7.5176 -7.5005 -7.5005 -7.4901 -7.4901 -7.4810 -7.4810 -7.4650 -7.4650 -7.4620 -7.4620 -6.8163 -6.8163 -6.7856 -6.7856 -5.0117 -5.0117 -4.9860 -4.9860 -4.9395 -4.9395 -4.9391 -4.9391 -4.9206 -4.9206 -4.9130 -4.9130 -4.8581 -4.8581 -4.8367 -4.8367 -4.7987 -4.7987 0.7610 0.7610 2.1512 2.1512 4.2010 4.2010 8.1653 8.1653 9.0885 9.0885 9.6791 9.6791 10.0655 10.0655 10.4625 10.4625 11.4789 11.4789 12.1478 12.1478 13.4039 13.4039 13.8593 13.8593 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 0.7704 0.7704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 4555 PWs) bands (ev): -25.1090 -25.1090 -7.9608 -7.9608 -7.5124 -7.5124 -7.5068 -7.5068 -7.4924 -7.4924 -7.4684 -7.4684 -7.4667 -7.4667 -7.4532 -7.4532 -6.8140 -6.8140 -6.8032 -6.8032 -5.0127 -5.0127 -5.0006 -5.0006 -4.9974 -4.9974 -4.9405 -4.9405 -4.9377 -4.9377 -4.9327 -4.9327 -4.8304 -4.8304 -4.7885 -4.7885 -4.7749 -4.7749 0.1285 0.1285 3.3434 3.3434 4.0242 4.0242 8.0367 8.0367 8.4016 8.4016 8.9305 8.9305 11.0048 11.0048 11.4401 11.4401 12.0566 12.0566 13.0333 13.0333 13.5612 13.5613 13.8686 13.8686 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 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 0.2000 0.1977 ( 4559 PWs) bands (ev): -25.1088 -25.1088 -7.9685 -7.9685 -7.5117 -7.5117 -7.5020 -7.5020 -7.4959 -7.4959 -7.4724 -7.4724 -7.4668 -7.4668 -7.4570 -7.4570 -6.8159 -6.8159 -6.7973 -6.7973 -5.0065 -5.0065 -4.9935 -4.9935 -4.9854 -4.9854 -4.9437 -4.9437 -4.9312 -4.9312 -4.9150 -4.9150 -4.8413 -4.8413 -4.8028 -4.8028 -4.7915 -4.7915 0.3594 0.3594 3.2198 3.2198 3.6710 3.6710 7.9907 7.9907 8.4397 8.4397 9.6611 9.6611 10.1558 10.1558 11.2194 11.2194 12.0106 12.0106 12.5290 12.5290 13.6583 13.6583 13.9925 13.9925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3953 ( 4535 PWs) bands (ev): -25.1084 -25.1084 -7.9806 -7.9806 -7.5147 -7.5147 -7.4996 -7.4996 -7.4893 -7.4893 -7.4798 -7.4798 -7.4719 -7.4719 -7.4603 -7.4603 -6.8203 -6.8203 -6.7858 -6.7858 -5.0002 -5.0002 -4.9853 -4.9853 -4.9492 -4.9492 -4.9361 -4.9361 -4.9133 -4.9133 -4.8956 -4.8956 -4.8649 -4.8649 -4.8404 -4.8404 -4.8186 -4.8186 0.9689 0.9689 2.2989 2.2989 3.6864 3.6864 8.1867 8.1867 8.5770 8.5770 9.4653 9.4653 10.2605 10.2605 10.5818 10.5818 11.6989 11.6989 12.4510 12.4510 13.1060 13.1060 14.1315 14.1315 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 4554 PWs) bands (ev): -25.1085 -25.1085 -7.9789 -7.9789 -7.5121 -7.5121 -7.4997 -7.4997 -7.4894 -7.4894 -7.4843 -7.4843 -7.4734 -7.4734 -7.4607 -7.4607 -6.8140 -6.8140 -6.7854 -6.7854 -5.0029 -5.0029 -4.9797 -4.9797 -4.9465 -4.9465 -4.9342 -4.9342 -4.9252 -4.9252 -4.9212 -4.9212 -4.8572 -4.8572 -4.8355 -4.8355 -4.7985 -4.7985 0.7910 0.7910 2.1786 2.1786 4.1475 4.1475 8.1511 8.1511 9.0643 9.0643 9.6798 9.6798 10.0209 10.0209 10.4530 10.4530 11.4483 11.4483 12.1180 12.1180 13.3307 13.3307 13.8254 13.8254 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 0.8707 0.8707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1977 ( 4551 PWs) bands (ev): -25.1083 -25.1083 -7.9816 -7.9816 -7.5110 -7.5110 -7.4993 -7.4993 -7.4895 -7.4895 -7.4795 -7.4795 -7.4775 -7.4775 -7.4610 -7.4610 -6.8192 -6.8192 -6.7853 -6.7853 -4.9940 -4.9940 -4.9802 -4.9802 -4.9517 -4.9517 -4.9379 -4.9379 -4.9174 -4.9174 -4.9006 -4.9006 -4.8636 -4.8636 -4.8394 -4.8394 -4.8173 -4.8173 0.9923 0.9923 2.3180 2.3180 3.6477 3.6477 8.1601 8.1601 8.5756 8.5756 9.4585 9.4585 10.2707 10.2707 10.5847 10.5847 11.6552 11.6552 12.4235 12.4235 13.0453 13.0453 14.0568 14.0568 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3953 ( 4539 PWs) bands (ev): -25.1080 -25.1080 -7.9862 -7.9862 -7.5149 -7.5149 -7.4928 -7.4928 -7.4881 -7.4881 -7.4796 -7.4796 -7.4707 -7.4707 -7.4685 -7.4685 -6.8330 -6.8330 -6.7800 -6.7800 -4.9840 -4.9840 -4.9668 -4.9668 -4.9509 -4.9509 -4.9282 -4.9282 -4.9135 -4.9135 -4.8971 -4.8971 -4.8715 -4.8715 -4.8527 -4.8527 -4.8387 -4.8387 1.5348 1.5348 2.4999 2.4999 2.7890 2.7890 7.2210 7.2210 9.0319 9.0319 9.8155 9.8155 10.2152 10.2152 10.5501 10.5501 11.4309 11.4309 11.9983 11.9983 13.4363 13.4363 14.0983 14.0983 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 4571 PWs) bands (ev): -25.1087 -25.1087 -7.9689 -7.9689 -7.5106 -7.5106 -7.4999 -7.4999 -7.4987 -7.4987 -7.4737 -7.4737 -7.4663 -7.4663 -7.4571 -7.4571 -6.8143 -6.8143 -6.7986 -6.7986 -5.0011 -5.0011 -4.9954 -4.9954 -4.9875 -4.9875 -4.9435 -4.9435 -4.9306 -4.9306 -4.9171 -4.9171 -4.8409 -4.8409 -4.8031 -4.8031 -4.7912 -4.7912 0.3660 0.3660 3.2615 3.2615 3.6394 3.6394 7.9685 7.9685 8.3844 8.3844 9.6842 9.6842 10.1976 10.1976 11.1849 11.1849 11.9695 11.9695 12.4736 12.4736 13.7059 13.7059 13.9780 13.9780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1977 ( 4542 PWs) bands (ev): -25.1085 -25.1085 -7.9737 -7.9737 -7.5109 -7.5109 -7.5023 -7.5023 -7.4935 -7.4935 -7.4773 -7.4773 -7.4656 -7.4656 -7.4576 -7.4576 -6.8163 -6.8163 -6.7983 -6.7983 -4.9975 -4.9975 -4.9917 -4.9917 -4.9818 -4.9818 -4.9443 -4.9443 -4.9199 -4.9199 -4.9031 -4.9031 -4.8570 -4.8570 -4.8080 -4.8080 -4.8064 -4.8064 0.5878 0.5878 3.2745 3.2745 3.3212 3.3212 7.3342 7.3342 8.9962 8.9962 9.8544 9.8544 10.2621 10.2621 10.5894 10.5894 11.3427 11.3427 13.4029 13.4029 13.7379 13.7379 13.9090 13.9090 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3953 ( 4537 PWs) bands (ev): -25.1082 -25.1082 -7.9810 -7.9810 -7.5127 -7.5127 -7.4991 -7.4991 -7.4898 -7.4898 -7.4779 -7.4779 -7.4728 -7.4728 -7.4575 -7.4575 -6.8227 -6.8227 -6.7936 -6.7936 -5.0005 -5.0005 -4.9826 -4.9826 -4.9572 -4.9572 -4.9369 -4.9369 -4.9039 -4.9039 -4.8947 -4.8947 -4.8686 -4.8686 -4.8397 -4.8397 -4.8244 -4.8244 1.1707 1.1707 2.4151 2.4151 3.4259 3.4259 7.6056 7.6056 8.4797 8.4797 8.9874 8.9874 10.3888 10.3888 10.7052 10.7052 11.9337 11.9337 12.8707 12.8707 13.9027 13.9028 14.2186 14.2186 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 4533 PWs) bands (ev): -25.1083 -25.1083 -7.9816 -7.9816 -7.5127 -7.5127 -7.4986 -7.4986 -7.4894 -7.4894 -7.4805 -7.4805 -7.4771 -7.4771 -7.4591 -7.4591 -6.8184 -6.8184 -6.7869 -6.7869 -4.9937 -4.9937 -4.9835 -4.9835 -4.9530 -4.9530 -4.9365 -4.9365 -4.9146 -4.9146 -4.8991 -4.8991 -4.8643 -4.8643 -4.8400 -4.8400 -4.8174 -4.8174 0.9975 0.9975 2.3242 2.3242 3.6611 3.6611 8.1669 8.1669 8.5434 8.5434 9.4248 9.4248 10.2241 10.2241 10.5330 10.5330 11.6378 11.6378 12.4716 12.4716 13.0645 13.0645 14.1170 14.1170 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 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1977 ( 4543 PWs) bands (ev): -25.1081 -25.1081 -7.9817 -7.9817 -7.5110 -7.5110 -7.4994 -7.4994 -7.4889 -7.4889 -7.4805 -7.4805 -7.4732 -7.4732 -7.4578 -7.4578 -6.8215 -6.8215 -6.7942 -6.7942 -4.9974 -4.9974 -4.9791 -4.9791 -4.9600 -4.9600 -4.9386 -4.9386 -4.9038 -4.9038 -4.8981 -4.8981 -4.8678 -4.8678 -4.8401 -4.8401 -4.8229 -4.8229 1.1927 1.1927 2.4337 2.4337 3.4004 3.4004 7.5986 7.5986 8.4658 8.4658 8.9780 8.9780 10.3418 10.3418 10.6491 10.6491 11.9630 11.9630 12.8287 12.8287 13.8730 13.8730 14.1897 14.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3953 ( 4546 PWs) bands (ev): -25.1078 -25.1078 -7.9816 -7.9816 -7.5113 -7.5113 -7.5000 -7.5000 -7.4827 -7.4827 -7.4781 -7.4781 -7.4695 -7.4695 -7.4589 -7.4589 -6.8340 -6.8340 -6.7986 -6.7986 -5.0000 -5.0000 -4.9843 -4.9843 -4.9491 -4.9491 -4.9322 -4.9322 -4.9125 -4.9125 -4.8973 -4.8973 -4.8812 -4.8812 -4.8347 -4.8347 -4.8251 -4.8251 1.7138 1.7138 2.5575 2.5575 2.8012 2.8012 7.3439 7.3439 7.8898 7.8898 8.8316 8.8316 9.2806 9.2806 11.8331 11.8331 12.5819 12.5819 13.4672 13.4672 13.8556 13.8556 14.1947 14.1947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 4556 PWs) bands (ev): -25.1079 -25.1079 -7.9861 -7.9861 -7.5172 -7.5172 -7.4961 -7.4961 -7.4858 -7.4858 -7.4820 -7.4820 -7.4703 -7.4703 -7.4624 -7.4624 -6.8328 -6.8328 -6.7822 -6.7822 -4.9877 -4.9877 -4.9727 -4.9727 -4.9480 -4.9480 -4.9269 -4.9269 -4.9083 -4.9083 -4.8947 -4.8947 -4.8720 -4.8720 -4.8537 -4.8537 -4.8395 -4.8395 1.5561 1.5561 2.5208 2.5208 2.7996 2.7996 7.2134 7.2134 8.9585 8.9585 9.7477 9.7477 10.1645 10.1645 10.4819 10.4819 11.3550 11.3550 11.9451 11.9451 13.5537 13.5537 14.1632 14.1632 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 0.4468 0.4468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1977 ( 4549 PWs) bands (ev): -25.1077 -25.1077 -7.9815 -7.9815 -7.5128 -7.5128 -7.5006 -7.5006 -7.4831 -7.4831 -7.4799 -7.4799 -7.4671 -7.4671 -7.4565 -7.4565 -6.8338 -6.8338 -6.8000 -6.8000 -5.0013 -5.0013 -4.9867 -4.9867 -4.9481 -4.9481 -4.9325 -4.9325 -4.9087 -4.9087 -4.8966 -4.8966 -4.8828 -4.8828 -4.8347 -4.8347 -4.8249 -4.8249 1.7291 1.7291 2.5735 2.5735 2.8042 2.8042 7.3241 7.3241 7.8669 7.8669 8.8125 8.8125 9.2546 9.2546 11.7434 11.7434 12.5265 12.5265 13.4390 13.4390 13.9142 13.9142 14.1815 14.1815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3953 ( 4559 PWs) bands (ev): -25.1075 -25.1075 -7.9739 -7.9739 -7.5098 -7.5098 -7.5060 -7.5060 -7.4789 -7.4789 -7.4769 -7.4769 -7.4594 -7.4594 -7.4456 -7.4456 -6.8372 -6.8372 -6.8284 -6.8284 -5.0189 -5.0189 -5.0064 -5.0064 -4.9469 -4.9469 -4.9382 -4.9382 -4.9124 -4.9124 -4.8995 -4.8995 -4.8968 -4.8968 -4.8117 -4.8117 -4.8059 -4.8059 2.1616 2.1616 2.6542 2.6542 2.6691 2.6691 6.9243 6.9243 7.7686 7.7686 7.7910 7.7910 8.3771 8.3771 13.1329 13.1329 13.6320 13.6320 13.8305 13.8305 14.7564 14.7564 14.7877 14.7877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4790 ev ! total energy = -475.35616651 Ry Harris-Foulkes estimate = -475.35616651 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.16110315 Ry hartree contribution = 94.07580439 Ry xc contribution = -115.36225302 Ry ewald contribution = -331.90850999 Ry smearing contrib. (-TS) = -0.00010474 Ry convergence has been achieved in 8 iterations Writing output data file SrPb3.save init_run : 1.01s CPU 1.08s WALL ( 1 calls) electrons : 28.53s CPU 28.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.26s CPU 24.60s WALL ( 9 calls) sum_band : 3.60s CPU 3.65s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.66s CPU 0.68s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 342 calls) cegterg : 23.36s CPU 23.69s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.70s WALL ( 162 calls) addusdens : 0.43s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 14.12s CPU 14.30s WALL ( 882 calls) s_psi : 0.78s CPU 0.80s WALL ( 882 calls) g_psi : 0.02s CPU 0.03s WALL ( 702 calls) cdiaghg : 7.04s CPU 7.04s WALL ( 846 calls) cegterg:over : 0.74s CPU 0.74s WALL ( 702 calls) cegterg:upda : 0.68s CPU 0.67s WALL ( 702 calls) cegterg:last : 0.13s CPU 0.19s WALL ( 162 calls) cdiaghg:chol : 0.42s CPU 0.40s WALL ( 846 calls) cdiaghg:inve : 0.32s CPU 0.27s WALL ( 846 calls) cdiaghg:para : 0.53s CPU 0.47s WALL ( 1692 calls) Called by h_psi: h_psi:vloc : 12.32s CPU 12.50s WALL ( 882 calls) h_psi:vnl : 1.75s CPU 1.77s WALL ( 882 calls) add_vuspsi : 0.93s CPU 0.91s WALL ( 882 calls) General routines calbec : 1.05s CPU 1.08s WALL ( 1044 calls) fft : 0.06s CPU 0.07s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 13.60s CPU 13.80s WALL ( 135796 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.56s CPU 4.64s WALL ( 136141 calls) PWSCF : 32.36s CPU 33.84s WALL This run was terminated on: 21: 4:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=