Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:19:34 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 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 82 82 22 3480 3480 492 Max 83 83 23 3485 3485 497 Sum 5935 5935 1627 250725 250725 35571 bravais-lattice index = 14 lattice parameter (alat) = 16.4089 a.u. unit-cell volume = 2593.2274 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.408869 celldm(2)= 1.000000 celldm(3)= 0.677757 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 0.677757 ) 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 1.475455 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3388785 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3388785 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3388785 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3388785 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3388785 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3388785 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3388785 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3388785 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3388785 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3388785 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3388785 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3388785 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3688637), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7377275), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3688637), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7377275), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3688637), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7377275), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 250725 G-vectors FFT dimensions: ( 96, 96, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.61 Mb ( 900, 190) NL pseudopotentials 2.97 Mb ( 450, 432) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3482) G-vector shells 0.01 Mb ( 1633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.44 Mb ( 900, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.50 Mb ( 432, 2, 190) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 157.97160, renormalised to 158.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 96.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 24.0 secs total energy = -1469.28603301 Ry Harris-Foulkes estimate = -1470.96480399 Ry estimated scf accuracy < 2.06367019 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 9.4 total cpu time spent up to now is 53.4 secs total energy = -1465.69476191 Ry Harris-Foulkes estimate = -1480.70337282 Ry estimated scf accuracy < 121.26767603 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 11.2 total cpu time spent up to now is 88.0 secs total energy = -1469.87980996 Ry Harris-Foulkes estimate = -1471.09816636 Ry estimated scf accuracy < 7.60659448 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.3 total cpu time spent up to now is 105.6 secs total energy = -1470.35711041 Ry Harris-Foulkes estimate = -1470.71667753 Ry estimated scf accuracy < 1.51714039 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-04, avg # of iterations = 2.2 total cpu time spent up to now is 117.9 secs total energy = -1470.48554977 Ry Harris-Foulkes estimate = -1470.57329180 Ry estimated scf accuracy < 1.13665274 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 1.1 total cpu time spent up to now is 129.2 secs total energy = -1470.53088233 Ry Harris-Foulkes estimate = -1470.53694385 Ry estimated scf accuracy < 0.01843380 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 7.8 total cpu time spent up to now is 158.4 secs total energy = -1470.55299678 Ry Harris-Foulkes estimate = -1470.55848362 Ry estimated scf accuracy < 0.04379749 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 1.1 total cpu time spent up to now is 169.6 secs total energy = -1470.54838987 Ry Harris-Foulkes estimate = -1470.55389138 Ry estimated scf accuracy < 0.01721049 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 5.3 total cpu time spent up to now is 188.4 secs total energy = -1470.55197894 Ry Harris-Foulkes estimate = -1470.55288908 Ry estimated scf accuracy < 0.00477046 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 2.3 total cpu time spent up to now is 200.5 secs total energy = -1470.55211265 Ry Harris-Foulkes estimate = -1470.55225668 Ry estimated scf accuracy < 0.00071775 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 5.3 total cpu time spent up to now is 219.2 secs total energy = -1470.55233552 Ry Harris-Foulkes estimate = -1470.55234748 Ry estimated scf accuracy < 0.00010886 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 1.8 total cpu time spent up to now is 230.9 secs total energy = -1470.55232911 Ry Harris-Foulkes estimate = -1470.55233926 Ry estimated scf accuracy < 0.00005404 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 3.4 total cpu time spent up to now is 244.7 secs total energy = -1470.55233410 Ry Harris-Foulkes estimate = -1470.55233442 Ry estimated scf accuracy < 0.00000236 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 5.6 total cpu time spent up to now is 264.9 secs total energy = -1470.55233515 Ry Harris-Foulkes estimate = -1470.55233517 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 6.9 total cpu time spent up to now is 285.2 secs total energy = -1470.55233517 Ry Harris-Foulkes estimate = -1470.55233519 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 2.2 total cpu time spent up to now is 297.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31357 PWs) bands (ev): -79.7320 -79.7320 -79.7302 -79.7302 -45.4176 -45.4176 -45.4098 -45.4098 -43.6858 -43.6858 -43.6850 -43.6850 -43.6832 -43.6832 -43.6640 -43.6640 -6.2793 -6.2793 -6.2681 -6.2681 -6.2655 -6.2655 -6.2647 -6.2647 -6.2604 -6.2604 -6.2495 -6.2495 -6.2492 -6.2492 -6.2486 -6.2486 -6.2469 -6.2469 -6.2417 -6.2417 -6.2400 -6.2400 -6.2344 -6.2344 -3.7739 -3.7739 -3.7693 -3.7693 -3.7673 -3.7673 -3.7671 -3.7671 -3.7631 -3.7631 -3.7514 -3.7514 -3.7331 -3.7331 -3.7298 -3.7298 -3.7220 -3.7220 -3.7200 -3.7200 -3.7018 -3.7018 -3.7005 -3.7005 -3.6992 -3.6992 -3.6982 -3.6982 -3.6930 -3.6930 -3.6768 -3.6768 -3.6607 -3.6607 -3.6595 -3.6595 1.1961 1.1961 2.3767 2.3767 2.3800 2.3800 3.2115 3.2115 3.2176 3.2176 3.5559 3.5559 6.9888 6.9888 7.4490 7.4490 7.5970 7.5970 7.9051 7.9051 8.0362 8.0362 8.3246 8.3246 8.5508 8.5508 8.6409 8.6409 8.8099 8.8099 8.9064 8.9064 9.1054 9.1054 9.1286 9.1286 9.3234 9.3234 9.6901 9.6901 9.9667 9.9667 10.0300 10.0300 10.0607 10.0607 10.1583 10.1583 10.1612 10.1612 10.1684 10.1684 10.3268 10.3268 10.3727 10.3727 10.4097 10.4097 10.4732 10.4732 10.5888 10.5888 10.6736 10.6736 10.8573 10.8573 10.9919 10.9919 11.0590 11.0590 11.0648 11.0648 11.0938 11.0938 11.1842 11.1842 11.5057 11.5057 11.5239 11.5239 11.5485 11.5485 11.5489 11.5489 11.6836 11.6836 11.7210 11.7210 12.0490 12.0490 12.1320 12.1320 12.2059 12.2059 12.3016 12.3016 12.6981 12.6981 12.7561 12.7561 13.5753 13.5753 13.6796 13.6796 13.7037 13.7037 13.8002 13.8002 13.9346 13.9346 13.9556 13.9558 13.9559 13.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.9992 0.9992 0.0605 0.0605 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3689 ( 31358 PWs) bands (ev): -79.7320 -79.7320 -79.7303 -79.7303 -45.4164 -45.4164 -45.4110 -45.4110 -43.6854 -43.6854 -43.6835 -43.6835 -43.6819 -43.6819 -43.6672 -43.6672 -6.2750 -6.2750 -6.2691 -6.2691 -6.2656 -6.2656 -6.2613 -6.2613 -6.2604 -6.2604 -6.2539 -6.2539 -6.2529 -6.2529 -6.2478 -6.2478 -6.2445 -6.2445 -6.2401 -6.2401 -6.2397 -6.2397 -6.2380 -6.2380 -3.7750 -3.7750 -3.7700 -3.7700 -3.7648 -3.7648 -3.7644 -3.7644 -3.7539 -3.7539 -3.7534 -3.7534 -3.7314 -3.7314 -3.7259 -3.7259 -3.7251 -3.7251 -3.7202 -3.7202 -3.7144 -3.7144 -3.7118 -3.7118 -3.6988 -3.6988 -3.6889 -3.6889 -3.6873 -3.6873 -3.6700 -3.6700 -3.6665 -3.6665 -3.6665 -3.6665 1.4700 1.4700 2.5447 2.5447 2.5466 2.5466 3.1111 3.1111 3.1815 3.1815 3.1863 3.1863 7.3214 7.3214 7.3883 7.3883 7.5511 7.5511 7.7972 7.7972 7.9553 7.9553 7.9749 7.9749 8.4269 8.4269 8.8311 8.8311 9.0461 9.0461 9.0508 9.0508 9.0709 9.0709 9.3295 9.3295 9.4607 9.4607 9.5036 9.5036 9.7179 9.7179 9.7398 9.7398 9.8440 9.8440 9.8617 9.8617 10.1783 10.1783 10.2117 10.2117 10.2146 10.2146 10.3046 10.3046 10.4035 10.4035 10.5201 10.5201 10.5319 10.5319 10.5421 10.5421 10.9326 10.9326 11.0284 11.0284 11.1232 11.1232 11.1681 11.1681 11.3852 11.3852 11.4374 11.4374 11.4537 11.4537 11.6285 11.6285 11.6316 11.6316 11.6512 11.6512 11.7324 11.7324 11.7696 11.7696 12.0703 12.0703 12.2439 12.2439 12.3505 12.3505 12.6845 12.6845 13.1209 13.1209 13.2147 13.2147 13.4430 13.4430 13.5499 13.5499 13.5538 13.5538 13.6678 13.6678 13.6728 13.6728 13.7037 13.7037 14.0461 14.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7873 0.7873 0.7466 0.7466 0.4115 0.4115 0.0018 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7377 ( 31436 PWs) bands (ev): -79.7314 -79.7314 -79.7314 -79.7314 -45.4138 -45.4138 -45.4138 -45.4138 -43.6845 -43.6845 -43.6845 -43.6845 -43.6746 -43.6746 -43.6746 -43.6746 -6.2665 -6.2665 -6.2665 -6.2665 -6.2641 -6.2641 -6.2641 -6.2641 -6.2622 -6.2622 -6.2622 -6.2622 -6.2483 -6.2483 -6.2483 -6.2483 -6.2429 -6.2429 -6.2429 -6.2429 -6.2403 -6.2403 -6.2403 -6.2403 -3.7643 -3.7643 -3.7643 -3.7643 -3.7595 -3.7595 -3.7595 -3.7595 -3.7558 -3.7558 -3.7558 -3.7558 -3.7365 -3.7365 -3.7365 -3.7365 -3.7293 -3.7293 -3.7293 -3.7293 -3.7185 -3.7185 -3.7185 -3.7185 -3.6826 -3.6826 -3.6826 -3.6826 -3.6763 -3.6763 -3.6763 -3.6763 -3.6723 -3.6723 -3.6723 -3.6723 2.2108 2.2108 2.2108 2.2108 2.9274 2.9274 2.9274 2.9274 2.9288 2.9288 2.9288 2.9288 7.4310 7.4310 7.4310 7.4310 7.6491 7.6491 7.6491 7.6491 8.2337 8.2337 8.2337 8.2337 8.4200 8.4200 8.4200 8.4200 8.7619 8.7619 8.7619 8.7619 9.3607 9.3607 9.3607 9.3607 9.3980 9.3980 9.3980 9.3980 9.6899 9.6899 9.6899 9.6899 9.7446 9.7446 9.7446 9.7446 9.9124 9.9124 9.9124 9.9124 10.2375 10.2375 10.2375 10.2375 10.2458 10.2458 10.2458 10.2458 10.9460 10.9460 10.9460 10.9460 10.9469 10.9469 10.9469 10.9469 11.1871 11.1871 11.1871 11.1871 11.4500 11.4500 11.4500 11.4500 11.5153 11.5153 11.5153 11.5153 11.9686 11.9686 11.9686 11.9686 12.1596 12.1596 12.1596 12.1596 12.2356 12.2356 12.2356 12.2356 12.6292 12.6292 12.6292 12.6292 13.5128 13.5128 13.5128 13.5128 13.7184 13.7184 13.7184 13.7187 13.7462 13.7463 13.7463 13.7463 13.8355 13.8355 13.8357 13.8391 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 31316 PWs) bands (ev): -79.7320 -79.7320 -79.7300 -79.7300 -45.4176 -45.4176 -45.4098 -45.4098 -43.6857 -43.6857 -43.6850 -43.6850 -43.6832 -43.6832 -43.6641 -43.6641 -6.2752 -6.2752 -6.2680 -6.2680 -6.2657 -6.2657 -6.2626 -6.2626 -6.2585 -6.2585 -6.2561 -6.2561 -6.2522 -6.2522 -6.2482 -6.2482 -6.2455 -6.2455 -6.2417 -6.2417 -6.2394 -6.2394 -6.2348 -6.2348 -3.7715 -3.7715 -3.7697 -3.7697 -3.7645 -3.7645 -3.7627 -3.7627 -3.7597 -3.7597 -3.7550 -3.7550 -3.7317 -3.7317 -3.7273 -3.7273 -3.7259 -3.7259 -3.7144 -3.7144 -3.7113 -3.7113 -3.7053 -3.7053 -3.7019 -3.7019 -3.6963 -3.6963 -3.6931 -3.6931 -3.6729 -3.6729 -3.6639 -3.6639 -3.6592 -3.6592 1.4435 1.4435 2.0709 2.0709 2.2991 2.2991 3.1199 3.1199 3.2949 3.2949 3.5749 3.5749 7.0099 7.0099 7.3978 7.3978 7.6619 7.6619 8.0935 8.0935 8.3209 8.3209 8.4206 8.4206 8.6601 8.6601 8.7459 8.7459 8.8679 8.8679 9.0852 9.0852 9.1419 9.1419 9.2378 9.2378 9.2756 9.2756 9.4376 9.4376 9.7443 9.7443 9.8342 9.8342 9.9537 9.9537 10.0150 10.0150 10.0646 10.0646 10.1314 10.1314 10.2289 10.2289 10.4161 10.4161 10.4591 10.4591 10.5097 10.5097 10.5497 10.5497 10.7152 10.7152 10.7346 10.7346 10.8496 10.8496 10.8866 10.8866 10.9260 10.9260 11.1155 11.1155 11.2430 11.2430 11.3770 11.3770 11.4076 11.4076 11.4338 11.4338 11.5763 11.5763 11.6738 11.6738 11.8631 11.8631 11.9221 11.9221 12.1863 12.1863 12.5570 12.5570 12.8202 12.8202 12.9302 12.9302 13.1195 13.1195 13.4463 13.4463 13.5307 13.5307 13.5639 13.5639 13.6126 13.6126 13.6899 13.6899 13.7241 13.7241 13.7763 13.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.1170 0.1170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3689 ( 31345 PWs) bands (ev): -79.7318 -79.7318 -79.7304 -79.7304 -45.4164 -45.4164 -45.4109 -45.4109 -43.6854 -43.6854 -43.6836 -43.6836 -43.6820 -43.6820 -43.6672 -43.6672 -6.2730 -6.2730 -6.2681 -6.2681 -6.2666 -6.2666 -6.2637 -6.2637 -6.2572 -6.2572 -6.2552 -6.2552 -6.2533 -6.2533 -6.2480 -6.2480 -6.2454 -6.2454 -6.2424 -6.2424 -6.2390 -6.2390 -6.2364 -6.2364 -3.7723 -3.7723 -3.7711 -3.7711 -3.7657 -3.7657 -3.7606 -3.7606 -3.7568 -3.7568 -3.7500 -3.7500 -3.7341 -3.7341 -3.7304 -3.7304 -3.7241 -3.7241 -3.7178 -3.7178 -3.7157 -3.7157 -3.7132 -3.7132 -3.6969 -3.6969 -3.6908 -3.6908 -3.6841 -3.6841 -3.6698 -3.6698 -3.6681 -3.6681 -3.6664 -3.6664 1.7041 1.7041 2.2770 2.2770 2.4650 2.4650 3.1000 3.1000 3.1581 3.1581 3.2518 3.2518 6.9285 6.9285 7.4052 7.4052 7.4637 7.4637 7.6944 7.6944 8.0845 8.0845 8.5360 8.5360 8.6143 8.6143 8.7759 8.7759 8.9429 8.9429 9.1936 9.1936 9.2736 9.2736 9.3506 9.3506 9.4951 9.4951 9.5597 9.5597 9.7718 9.7718 9.8394 9.8394 9.9666 9.9666 10.0160 10.0160 10.0907 10.0907 10.1301 10.1301 10.1791 10.1791 10.2772 10.2772 10.3793 10.3793 10.4359 10.4359 10.5532 10.5532 10.7587 10.7587 10.7842 10.7842 10.8824 10.8824 11.0939 11.0939 11.1730 11.1730 11.2353 11.2353 11.2590 11.2590 11.3601 11.3601 11.5656 11.5656 11.6212 11.6212 11.7030 11.7030 11.8448 11.8448 11.8599 11.8599 12.0308 12.0308 12.2218 12.2218 12.6058 12.6058 12.8009 12.8009 12.8583 12.8583 12.8861 12.8861 13.2182 13.2182 13.3888 13.3888 13.5275 13.5275 13.5681 13.5681 13.6212 13.6212 13.8708 13.8708 13.9120 13.9120 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 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-79.7311 -79.7311 -45.4137 -45.4137 -45.4137 -45.4137 -43.6845 -43.6845 -43.6845 -43.6845 -43.6746 -43.6746 -43.6746 -43.6746 -6.2676 -6.2676 -6.2674 -6.2674 -6.2649 -6.2649 -6.2644 -6.2644 -6.2621 -6.2621 -6.2617 -6.2617 -6.2465 -6.2465 -6.2461 -6.2461 -6.2442 -6.2442 -6.2423 -6.2423 -6.2414 -6.2414 -6.2400 -6.2400 -3.7641 -3.7641 -3.7627 -3.7627 -3.7618 -3.7618 -3.7612 -3.7612 -3.7572 -3.7572 -3.7567 -3.7567 -3.7381 -3.7381 -3.7380 -3.7380 -3.7286 -3.7286 -3.7272 -3.7272 -3.7183 -3.7183 -3.7174 -3.7174 -3.6805 -3.6805 -3.6804 -3.6804 -3.6768 -3.6768 -3.6764 -3.6764 -3.6720 -3.6720 -3.6718 -3.6718 2.3931 2.3931 2.3932 2.3932 2.7700 2.7700 2.7711 2.7711 2.8700 2.8700 2.8710 2.8710 7.1694 7.1694 7.1855 7.1855 7.3892 7.3892 7.4138 7.4138 8.1366 8.1366 8.1533 8.1533 8.8850 8.8850 8.9049 8.9049 9.0131 9.0131 9.1141 9.1141 9.2318 9.2318 9.2969 9.2969 9.5786 9.5786 9.5854 9.5854 9.6875 9.6875 9.7047 9.7047 9.8738 9.8738 9.9109 9.9109 10.2250 10.2250 10.2368 10.2368 10.2649 10.2649 10.2863 10.2863 10.4129 10.4129 10.4212 10.4212 10.5218 10.5218 10.5659 10.5659 10.8692 10.8692 10.9051 10.9051 11.2525 11.2525 11.2690 11.2690 11.4115 11.4115 11.4354 11.4354 11.5475 11.5475 11.5519 11.5519 11.8996 11.8996 11.9226 11.9226 12.0812 12.0812 12.0894 12.0894 12.4078 12.4078 12.4176 12.4176 12.7120 12.7120 12.7451 12.7451 12.9957 12.9957 13.0131 13.0131 13.2247 13.2247 13.2451 13.2451 13.2977 13.2977 13.3398 13.3398 13.5883 13.5883 13.5975 13.5975 13.6967 13.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 31296 PWs) bands (ev): -79.7318 -79.7318 -79.7300 -79.7300 -45.4176 -45.4176 -45.4097 -45.4097 -43.6857 -43.6857 -43.6849 -43.6849 -43.6832 -43.6832 -43.6640 -43.6640 -6.2718 -6.2718 -6.2698 -6.2698 -6.2665 -6.2665 -6.2634 -6.2634 -6.2563 -6.2563 -6.2538 -6.2538 -6.2525 -6.2525 -6.2489 -6.2489 -6.2488 -6.2488 -6.2418 -6.2418 -6.2384 -6.2384 -6.2358 -6.2358 -3.7738 -3.7738 -3.7650 -3.7650 -3.7647 -3.7647 -3.7596 -3.7596 -3.7589 -3.7589 -3.7562 -3.7562 -3.7322 -3.7322 -3.7297 -3.7297 -3.7207 -3.7207 -3.7152 -3.7152 -3.7108 -3.7108 -3.7098 -3.7098 -3.6997 -3.6997 -3.6995 -3.6995 -3.6944 -3.6944 -3.6706 -3.6706 -3.6662 -3.6662 -3.6594 -3.6594 1.7887 1.7887 1.7920 1.7920 2.1553 2.1553 3.0226 3.0226 3.4851 3.4851 3.4918 3.4918 7.1297 7.1297 7.6497 7.6497 7.6853 7.6853 7.9386 7.9386 7.9827 7.9827 8.5960 8.5960 8.6338 8.6338 8.6370 8.6370 9.0234 9.0234 9.1890 9.1890 9.2610 9.2610 9.2723 9.2723 9.2989 9.2989 9.5587 9.5587 9.7164 9.7164 9.7817 9.7817 9.9525 9.9525 9.9927 9.9927 10.0057 10.0057 10.0860 10.0860 10.1251 10.1251 10.4346 10.4346 10.4909 10.4909 10.5056 10.5056 10.5170 10.5170 10.5329 10.5329 10.7233 10.7233 10.9498 10.9498 10.9734 10.9734 10.9873 10.9873 11.0194 11.0194 11.1207 11.1207 11.1768 11.1768 11.3061 11.3061 11.4235 11.4235 11.5789 11.5789 11.5789 11.5789 11.8192 11.8192 12.1765 12.1765 12.5584 12.5584 12.5771 12.5771 12.8948 12.8948 12.9403 12.9403 13.2665 13.2665 13.2876 13.2876 13.3201 13.3201 13.5067 13.5067 13.5231 13.5231 13.8955 13.8955 13.8959 13.8959 13.9124 13.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3689 ( 31311 PWs) bands (ev): -79.7316 -79.7316 -79.7303 -79.7303 -45.4164 -45.4164 -45.4108 -45.4108 -43.6853 -43.6853 -43.6836 -43.6836 -43.6819 -43.6819 -43.6671 -43.6671 -6.2708 -6.2708 -6.2699 -6.2699 -6.2666 -6.2666 -6.2645 -6.2645 -6.2567 -6.2567 -6.2540 -6.2540 -6.2508 -6.2508 -6.2493 -6.2493 -6.2474 -6.2474 -6.2435 -6.2435 -6.2385 -6.2385 -6.2361 -6.2361 -3.7718 -3.7718 -3.7707 -3.7707 -3.7659 -3.7659 -3.7589 -3.7589 -3.7586 -3.7586 -3.7486 -3.7486 -3.7366 -3.7366 -3.7297 -3.7297 -3.7218 -3.7218 -3.7188 -3.7188 -3.7172 -3.7172 -3.7135 -3.7135 -3.6951 -3.6951 -3.6924 -3.6924 -3.6825 -3.6825 -3.6702 -3.6702 -3.6692 -3.6692 -3.6660 -3.6660 2.0262 2.0262 2.0291 2.0291 2.3341 2.3341 2.9947 2.9947 3.2622 3.2622 3.2662 3.2662 6.8926 6.8926 7.4376 7.4376 7.4729 7.4729 7.8314 7.8314 7.8513 7.8513 8.0992 8.0992 8.8643 8.8643 8.9083 8.9083 9.1068 9.1068 9.2689 9.2689 9.3417 9.3417 9.4711 9.4711 9.5461 9.5461 9.6847 9.6847 9.8159 9.8159 9.9434 9.9434 9.9586 9.9586 9.9876 9.9876 10.0971 10.0971 10.1321 10.1321 10.2580 10.2580 10.3140 10.3140 10.3267 10.3267 10.4792 10.4792 10.5819 10.5819 10.5926 10.5926 10.6650 10.6650 10.9261 10.9261 10.9282 10.9282 10.9661 10.9661 11.3318 11.3318 11.4122 11.4122 11.4277 11.4277 11.4363 11.4363 11.5987 11.5987 11.6419 11.6419 11.7444 11.7444 11.8244 11.8244 12.2433 12.2433 12.2473 12.2473 12.5678 12.5678 12.7841 12.7841 12.8610 12.8610 12.8746 12.8746 13.0275 13.0275 13.4920 13.4920 13.5442 13.5442 13.5582 13.5582 13.5950 13.5950 13.6119 13.6119 13.9982 13.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.5798 0.5798 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.7377 ( 31296 PWs) bands (ev): -79.7309 -79.7309 -79.7309 -79.7309 -45.4136 -45.4136 -45.4136 -45.4136 -43.6844 -43.6844 -43.6844 -43.6844 -43.6745 -43.6745 -43.6745 -43.6745 -6.2680 -6.2680 -6.2680 -6.2680 -6.2649 -6.2649 -6.2649 -6.2649 -6.2616 -6.2616 -6.2616 -6.2616 -6.2463 -6.2463 -6.2463 -6.2463 -6.2428 -6.2428 -6.2428 -6.2428 -6.2407 -6.2407 -6.2407 -6.2407 -3.7628 -3.7628 -3.7628 -3.7628 -3.7609 -3.7609 -3.7609 -3.7609 -3.7597 -3.7597 -3.7597 -3.7597 -3.7392 -3.7392 -3.7392 -3.7392 -3.7261 -3.7261 -3.7261 -3.7261 -3.7177 -3.7177 -3.7177 -3.7177 -3.6801 -3.6801 -3.6801 -3.6801 -3.6762 -3.6762 -3.6762 -3.6762 -3.6719 -3.6719 -3.6719 -3.6719 2.6380 2.6380 2.6380 2.6380 2.6403 2.6403 2.6403 2.6403 2.7356 2.7356 2.7356 2.7356 7.0844 7.0844 7.0844 7.0844 7.5932 7.5932 7.5932 7.5932 7.6815 7.6815 7.6815 7.6815 9.1971 9.1971 9.1971 9.1971 9.2016 9.2016 9.2016 9.2016 9.4266 9.4266 9.4266 9.4266 9.6329 9.6329 9.6329 9.6329 9.8040 9.8040 9.8040 9.8040 9.8499 9.8499 9.8499 9.8499 10.1489 10.1489 10.1489 10.1489 10.3047 10.3047 10.3047 10.3047 10.3223 10.3223 10.3223 10.3223 10.8279 10.8279 10.8279 10.8279 10.8517 10.8517 10.8517 10.8517 11.2135 11.2135 11.2135 11.2135 11.3841 11.3841 11.3841 11.3841 11.6703 11.6703 11.6703 11.6703 11.6955 11.6955 11.6955 11.6955 12.2397 12.2397 12.2397 12.2397 12.2445 12.2445 12.2445 12.2445 12.6616 12.6616 12.6616 12.6616 13.0223 13.0223 13.0223 13.0223 13.1356 13.1356 13.1356 13.1356 13.1423 13.1423 13.1424 13.1424 13.4955 13.4955 13.4955 13.4955 13.6999 13.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1469 0.1469 0.1469 0.1469 0.0262 0.0262 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6463 ev ! total energy = -1470.55233517 Ry Harris-Foulkes estimate = -1470.55233517 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -738.65065177 Ry hartree contribution = 476.55714920 Ry xc contribution = -317.60139049 Ry ewald contribution = -890.85645212 Ry smearing contrib. (-TS) = -0.00098998 Ry convergence has been achieved in 16 iterations Writing output data file Zr5CoPb3.save init_run : 7.62s CPU 7.79s WALL ( 1 calls) electrons : 286.42s CPU 288.10s WALL ( 1 calls) Called by init_run: wfcinit : 7.22s CPU 7.30s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 255.67s CPU 257.08s WALL ( 16 calls) sum_band : 28.55s CPU 28.76s WALL ( 16 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.14s WALL ( 17 calls) newd : 1.95s CPU 2.01s WALL ( 17 calls) mix_rho : 0.14s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.59s WALL ( 297 calls) cegterg : 248.46s CPU 249.80s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.20s WALL ( 144 calls) addusdens : 0.83s CPU 0.83s WALL ( 16 calls) Called by *egterg: h_psi : 144.74s CPU 146.05s WALL ( 802 calls) s_psi : 11.66s CPU 11.63s WALL ( 802 calls) g_psi : 0.31s CPU 0.31s WALL ( 649 calls) cdiaghg : 59.80s CPU 59.86s WALL ( 793 calls) cegterg:over : 14.18s CPU 14.17s WALL ( 649 calls) cegterg:upda : 11.40s CPU 11.47s WALL ( 649 calls) cegterg:last : 4.89s CPU 4.92s WALL ( 155 calls) cdiaghg:chol : 2.71s CPU 2.80s WALL ( 793 calls) cdiaghg:inve : 2.36s CPU 2.30s WALL ( 793 calls) cdiaghg:para : 4.68s CPU 4.63s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 118.72s CPU 119.95s WALL ( 802 calls) h_psi:vnl : 25.34s CPU 25.39s WALL ( 802 calls) add_vuspsi : 12.56s CPU 12.64s WALL ( 802 calls) General routines calbec : 17.09s CPU 17.09s WALL ( 946 calls) fft : 0.25s CPU 0.27s WALL ( 319 calls) fftw : 134.71s CPU 135.97s WALL ( 366340 calls) Parallel routines fft_scatter : 74.44s CPU 75.03s WALL ( 366659 calls) PWSCF : 5m 5.00s CPU 5m 8.95s WALL This run was terminated on: 10:24:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=