Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:18 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 58 53 14 2056 1813 262 Max 59 54 15 2060 1827 267 Sum 4177 3853 1069 148157 131115 19083 bravais-lattice index = 14 lattice parameter (alat) = 16.7161 a.u. unit-cell volume = 2743.2980 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 217.0000 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)= 16.716138 celldm(2)= 1.000000 celldm(3)= 0.678164 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 0.678164 ) 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 1.474570 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 ) ( 0.3390818 ) 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 0.3686426), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7372852), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3686426), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7372852), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3686426), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7372852), 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: 148157 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 131115 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 458, 180) NL pseudopotentials 1.51 Mb ( 229, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2060) G-vector shells 0.01 Mb ( 1059) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.03 Mb ( 458, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.37 Mb ( 432, 2, 180) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 149.96632, renormalised to 150.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.7 total cpu time spent up to now is 25.3 secs total energy = -1188.61946878 Ry Harris-Foulkes estimate = -1189.02960010 Ry estimated scf accuracy < 0.56953026 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.2 total cpu time spent up to now is 42.4 secs total energy = -1188.33539752 Ry Harris-Foulkes estimate = -1189.14007185 Ry estimated scf accuracy < 2.39999132 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.3 total cpu time spent up to now is 58.0 secs total energy = -1188.66075091 Ry Harris-Foulkes estimate = -1189.07464918 Ry estimated scf accuracy < 1.99655279 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.1 total cpu time spent up to now is 69.0 secs total energy = -1188.84177598 Ry Harris-Foulkes estimate = -1188.85255225 Ry estimated scf accuracy < 0.02616325 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 9.6 total cpu time spent up to now is 89.1 secs total energy = -1188.85048849 Ry Harris-Foulkes estimate = -1188.85410934 Ry estimated scf accuracy < 0.00784348 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 3.0 total cpu time spent up to now is 98.0 secs total energy = -1188.85183543 Ry Harris-Foulkes estimate = -1188.85204137 Ry estimated scf accuracy < 0.00052758 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.52E-07, avg # of iterations = 7.2 total cpu time spent up to now is 112.6 secs total energy = -1188.85204709 Ry Harris-Foulkes estimate = -1188.85208903 Ry estimated scf accuracy < 0.00019225 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.7 total cpu time spent up to now is 120.3 secs total energy = -1188.85204877 Ry Harris-Foulkes estimate = -1188.85206092 Ry estimated scf accuracy < 0.00004315 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 4.9 total cpu time spent up to now is 131.3 secs total energy = -1188.85206100 Ry Harris-Foulkes estimate = -1188.85206277 Ry estimated scf accuracy < 0.00000753 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 139.7 secs total energy = -1188.85206141 Ry Harris-Foulkes estimate = -1188.85206176 Ry estimated scf accuracy < 0.00000110 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-10, avg # of iterations = 4.9 total cpu time spent up to now is 151.2 secs total energy = -1188.85206177 Ry Harris-Foulkes estimate = -1188.85206183 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.2 total cpu time spent up to now is 159.7 secs total energy = -1188.85206179 Ry Harris-Foulkes estimate = -1188.85206180 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 5.2 total cpu time spent up to now is 172.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16363 PWs) bands (ev): -6.4944 -6.4944 -6.4917 -6.4917 -6.4879 -6.4879 -6.4822 -6.4822 -6.4756 -6.4756 -6.4753 -6.4753 -6.4745 -6.4745 -6.4728 -6.4728 -6.4668 -6.4668 -6.4642 -6.4642 -6.4592 -6.4592 -6.4551 -6.4551 -3.9835 -3.9835 -3.9812 -3.9812 -3.9803 -3.9803 -3.9771 -3.9771 -3.9766 -3.9766 -3.9667 -3.9667 -3.9594 -3.9594 -3.9490 -3.9490 -3.9427 -3.9427 -3.9352 -3.9352 -3.9280 -3.9280 -3.9214 -3.9214 -3.9148 -3.9148 -3.9139 -3.9139 -3.9087 -3.9087 -3.9031 -3.9031 -3.8890 -3.8890 -3.8888 -3.8888 -3.7580 -3.7580 -3.6414 -3.6414 -3.6049 -3.6049 -3.5598 -3.5598 -2.8987 -2.8987 -2.8924 -2.8924 -2.7439 -2.7439 -2.6810 -2.6810 -2.6402 -2.6402 -2.5487 -2.5487 1.0191 1.0191 2.2984 2.2984 2.2985 2.2985 3.0026 3.0026 3.0076 3.0076 3.3207 3.3207 4.1981 4.1981 6.8761 6.8761 6.9020 6.9020 7.4753 7.4753 7.5601 7.5601 7.7101 7.7101 8.0319 8.0319 8.2832 8.2832 8.4741 8.4741 8.7100 8.7100 8.8499 8.8499 9.0265 9.0265 9.1843 9.1843 9.2503 9.2503 9.2697 9.2697 9.3948 9.3948 9.5933 9.5933 9.7862 9.7862 10.3066 10.3066 10.3228 10.3228 10.3462 10.3462 10.4446 10.4446 10.4827 10.4827 10.6256 10.6256 10.7194 10.7194 10.7212 10.7212 10.8299 10.8299 10.9048 10.9048 10.9202 10.9202 11.2591 11.2591 11.3787 11.3787 11.8340 11.8340 12.2662 12.2662 12.3337 12.3337 12.8393 12.8393 13.0729 13.0729 13.0923 13.0923 13.1701 13.1701 13.3004 13.3004 13.3722 13.3722 13.4499 13.4499 13.4678 13.4678 13.4813 13.4813 13.7321 13.7321 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 0.9619 0.9619 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 0.3686 ( 16376 PWs) bands (ev): -6.4917 -6.4917 -6.4917 -6.4917 -6.4876 -6.4876 -6.4815 -6.4815 -6.4800 -6.4800 -6.4773 -6.4773 -6.4749 -6.4749 -6.4694 -6.4694 -6.4656 -6.4656 -6.4627 -6.4627 -6.4597 -6.4597 -6.4582 -6.4582 -3.9868 -3.9868 -3.9829 -3.9829 -3.9788 -3.9788 -3.9747 -3.9747 -3.9678 -3.9678 -3.9670 -3.9670 -3.9552 -3.9552 -3.9483 -3.9483 -3.9426 -3.9426 -3.9370 -3.9370 -3.9316 -3.9316 -3.9310 -3.9310 -3.9206 -3.9206 -3.9087 -3.9087 -3.9080 -3.9080 -3.8939 -3.8939 -3.8932 -3.8932 -3.8925 -3.8925 -3.7036 -3.7036 -3.6276 -3.6276 -3.5949 -3.5949 -3.5634 -3.5634 -2.8834 -2.8834 -2.8661 -2.8661 -2.7402 -2.7402 -2.6890 -2.6890 -2.6833 -2.6833 -2.6265 -2.6265 1.2858 1.2858 2.4490 2.4490 2.4496 2.4496 2.8910 2.8910 2.9920 2.9920 2.9962 2.9962 4.3752 4.3752 5.9218 5.9218 7.0100 7.0100 7.1549 7.1549 7.1899 7.1899 7.7994 7.7994 7.8455 7.8455 8.1942 8.1942 8.8493 8.8493 8.8579 8.8579 9.1151 9.1151 9.2090 9.2090 9.2725 9.2725 9.4925 9.4925 9.5301 9.5301 9.5985 9.5985 9.7130 9.7130 9.8121 9.8121 9.8344 9.8344 10.3657 10.3657 10.4625 10.4625 10.6043 10.6043 10.6823 10.6823 10.8717 10.8717 10.8757 10.8757 10.8971 10.8971 10.9262 10.9262 11.0571 11.0571 11.1908 11.1908 11.3322 11.3322 11.3976 11.3976 11.4454 11.4454 12.3425 12.3425 12.4275 12.4275 12.9133 12.9133 12.9863 12.9863 13.0058 13.0058 13.0783 13.0783 13.1990 13.1990 13.2435 13.2435 13.4171 13.4172 13.4430 13.4430 13.4998 13.4998 13.6417 13.6417 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 0.9987 0.9987 0.8633 0.8633 0.1576 0.1576 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 0.0000-0.7373 ( 16406 PWs) bands (ev): -6.4883 -6.4883 -6.4883 -6.4883 -6.4849 -6.4849 -6.4849 -6.4849 -6.4841 -6.4841 -6.4841 -6.4841 -6.4678 -6.4678 -6.4678 -6.4678 -6.4630 -6.4630 -6.4630 -6.4630 -6.4623 -6.4623 -6.4623 -6.4623 -3.9769 -3.9769 -3.9769 -3.9769 -3.9741 -3.9741 -3.9741 -3.9741 -3.9716 -3.9716 -3.9716 -3.9716 -3.9519 -3.9519 -3.9519 -3.9519 -3.9465 -3.9465 -3.9465 -3.9465 -3.9397 -3.9397 -3.9397 -3.9397 -3.9057 -3.9057 -3.9057 -3.9057 -3.8993 -3.8993 -3.8993 -3.8993 -3.8951 -3.8951 -3.8951 -3.8951 -3.6292 -3.6292 -3.6292 -3.6292 -3.5758 -3.5758 -3.5758 -3.5758 -2.8057 -2.8057 -2.8057 -2.8057 -2.7801 -2.7801 -2.7801 -2.7801 -2.7030 -2.7030 -2.7030 -2.7030 2.0103 2.0103 2.0103 2.0103 2.7866 2.7866 2.7866 2.7866 2.7888 2.7888 2.7888 2.7888 4.9324 4.9324 4.9324 4.9324 7.0848 7.0848 7.0848 7.0848 7.2399 7.2399 7.2399 7.2399 8.0704 8.0704 8.0704 8.0704 8.6539 8.6539 8.6539 8.6539 9.2210 9.2210 9.2210 9.2210 9.2225 9.2225 9.2225 9.2225 9.9732 9.9732 9.9732 9.9732 9.9901 9.9901 9.9901 9.9901 10.1611 10.1611 10.1611 10.1611 10.5987 10.5987 10.5987 10.5987 10.6678 10.6678 10.6678 10.6678 11.1983 11.1983 11.1983 11.1983 11.2847 11.2847 11.2847 11.2847 11.4417 11.4417 11.4417 11.4417 11.6652 11.6652 11.6652 11.6652 12.9566 12.9566 12.9566 12.9566 13.0099 13.0099 13.0099 13.0099 13.0253 13.0253 13.0253 13.0253 13.0693 13.0693 13.0693 13.0693 13.3360 13.3360 13.3360 13.3360 13.3561 13.3562 13.3562 13.3563 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 0.1979 0.1979 0.1979 0.1979 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 ( 16360 PWs) bands (ev): -6.4923 -6.4923 -6.4899 -6.4899 -6.4882 -6.4882 -6.4804 -6.4804 -6.4784 -6.4784 -6.4765 -6.4765 -6.4762 -6.4762 -6.4713 -6.4713 -6.4667 -6.4667 -6.4639 -6.4639 -6.4599 -6.4599 -6.4558 -6.4558 -3.9837 -3.9837 -3.9808 -3.9808 -3.9787 -3.9787 -3.9772 -3.9772 -3.9726 -3.9726 -3.9717 -3.9717 -3.9532 -3.9532 -3.9471 -3.9471 -3.9414 -3.9414 -3.9331 -3.9331 -3.9277 -3.9277 -3.9265 -3.9265 -3.9206 -3.9206 -3.9121 -3.9121 -3.9100 -3.9100 -3.9041 -3.9041 -3.8928 -3.8928 -3.8915 -3.8915 -3.7579 -3.7579 -3.6363 -3.6363 -3.6022 -3.6022 -3.5616 -3.5616 -2.8975 -2.8975 -2.8925 -2.8925 -2.7443 -2.7443 -2.6810 -2.6810 -2.6402 -2.6402 -2.5485 -2.5485 1.2913 1.2913 1.9437 1.9437 2.1921 2.1921 2.8222 2.8222 3.0954 3.0954 3.3907 3.3907 4.3174 4.3174 6.8928 6.8928 7.0897 7.0897 7.2735 7.2735 7.7209 7.7209 7.9322 7.9322 8.0097 8.0097 8.1871 8.1871 8.4058 8.4058 8.6321 8.6321 8.9450 8.9450 8.9843 8.9843 9.2618 9.2618 9.2987 9.2987 9.5256 9.5256 9.7017 9.7017 9.7221 9.7221 9.9299 9.9299 10.0336 10.0336 10.1576 10.1576 10.3044 10.3044 10.3953 10.3953 10.4593 10.4593 10.5024 10.5024 10.5257 10.5257 10.6792 10.6792 10.7725 10.7725 10.8428 10.8428 11.0645 11.0645 11.1622 11.1622 11.4717 11.4717 12.0743 12.0743 12.2428 12.2428 12.3054 12.3054 12.6343 12.6343 12.8151 12.8151 12.9207 12.9207 13.0213 13.0213 13.1290 13.1290 13.1571 13.1571 13.2551 13.2551 13.3221 13.3221 13.7123 13.7123 13.7759 13.7861 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 0.0264 0.0264 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 0.3686 ( 16375 PWs) bands (ev): -6.4920 -6.4920 -6.4896 -6.4896 -6.4877 -6.4877 -6.4818 -6.4818 -6.4805 -6.4805 -6.4790 -6.4790 -6.4728 -6.4728 -6.4698 -6.4698 -6.4658 -6.4658 -6.4628 -6.4628 -6.4606 -6.4606 -6.4577 -6.4577 -3.9860 -3.9860 -3.9809 -3.9809 -3.9785 -3.9785 -3.9758 -3.9758 -3.9705 -3.9705 -3.9660 -3.9660 -3.9565 -3.9565 -3.9488 -3.9488 -3.9421 -3.9421 -3.9364 -3.9364 -3.9331 -3.9331 -3.9312 -3.9312 -3.9174 -3.9174 -3.9114 -3.9114 -3.9044 -3.9044 -3.8970 -3.8970 -3.8955 -3.8955 -3.8928 -3.8928 -3.7032 -3.7032 -3.6238 -3.6238 -3.5932 -3.5932 -3.5648 -3.5648 -2.8834 -2.8834 -2.8653 -2.8653 -2.7406 -2.7406 -2.6891 -2.6891 -2.6832 -2.6832 -2.6264 -2.6264 1.5450 1.5450 2.1441 2.1441 2.3490 2.3490 2.8678 2.8678 2.9558 2.9558 3.0887 3.0887 4.3250 4.3250 5.6960 5.6960 7.1014 7.1014 7.2079 7.2079 7.6190 7.6190 7.7595 7.7595 8.2780 8.2780 8.4360 8.4360 8.6450 8.6450 8.8262 8.8262 8.9966 8.9966 9.1956 9.1956 9.2613 9.2613 9.3297 9.3297 9.5497 9.5497 9.6465 9.6465 9.8053 9.8053 9.9492 9.9492 10.0068 10.0068 10.0974 10.0974 10.4038 10.4038 10.4132 10.4132 10.5231 10.5231 10.7651 10.7651 10.8264 10.8264 10.8936 10.8936 10.9271 10.9271 11.2549 11.2549 11.2807 11.2807 11.4846 11.4846 11.5523 11.5523 11.8122 11.8122 12.0926 12.0926 12.3382 12.3382 12.5037 12.5037 12.7085 12.7085 12.8574 12.8574 12.9270 12.9270 12.9530 12.9530 13.1861 13.1861 13.2423 13.2423 13.4244 13.4244 13.4741 13.4741 13.6557 13.6557 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 0.0104 0.0104 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 0.3849-0.7373 ( 16372 PWs) bands (ev): -6.4886 -6.4886 -6.4885 -6.4885 -6.4863 -6.4863 -6.4861 -6.4861 -6.4833 -6.4833 -6.4832 -6.4832 -6.4667 -6.4667 -6.4666 -6.4666 -6.4640 -6.4640 -6.4631 -6.4631 -6.4626 -6.4626 -6.4617 -6.4617 -3.9786 -3.9786 -3.9782 -3.9782 -3.9754 -3.9754 -3.9742 -3.9742 -3.9714 -3.9714 -3.9699 -3.9699 -3.9549 -3.9549 -3.9541 -3.9541 -3.9467 -3.9467 -3.9463 -3.9463 -3.9389 -3.9389 -3.9386 -3.9386 -3.9034 -3.9034 -3.9030 -3.9030 -3.9001 -3.9001 -3.9000 -3.9000 -3.8954 -3.8954 -3.8949 -3.8949 -3.6273 -3.6273 -3.6273 -3.6273 -3.5760 -3.5760 -3.5760 -3.5760 -2.8058 -2.8058 -2.8058 -2.8058 -2.7796 -2.7796 -2.7796 -2.7796 -2.7031 -2.7031 -2.7031 -2.7031 2.2144 2.2144 2.2145 2.2145 2.6206 2.6206 2.6220 2.6220 2.7297 2.7297 2.7309 2.7309 4.6927 4.6927 4.6932 4.6932 7.0653 7.0653 7.0863 7.0863 7.7566 7.7566 7.8036 7.8036 8.2264 8.2264 8.2291 8.2291 8.6568 8.6568 8.6796 8.6796 9.0620 9.0620 9.2131 9.2131 9.3643 9.3643 9.3720 9.3720 9.5142 9.5142 9.6231 9.6231 9.9025 9.9025 9.9387 9.9387 10.1352 10.1352 10.1479 10.1479 10.6352 10.6352 10.6574 10.6574 10.8028 10.8028 10.8056 10.8056 11.1698 11.1698 11.2052 11.2052 11.2975 11.2975 11.3240 11.3240 11.5389 11.5389 11.5425 11.5425 11.8972 11.8972 11.9046 11.9046 12.3781 12.3781 12.4008 12.4008 12.6311 12.6311 12.6462 12.6462 12.7950 12.7950 12.8553 12.8553 12.9909 12.9909 13.0116 13.0116 13.1168 13.1168 13.1373 13.1373 13.3009 13.3009 13.3037 13.3037 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 0.9999 0.9999 0.9993 0.9993 0.0002 0.0002 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 16395 PWs) bands (ev): -6.4917 -6.4917 -6.4890 -6.4890 -6.4877 -6.4877 -6.4813 -6.4813 -6.4800 -6.4800 -6.4775 -6.4775 -6.4733 -6.4733 -6.4695 -6.4695 -6.4692 -6.4692 -6.4644 -6.4644 -6.4586 -6.4586 -6.4575 -6.4575 -3.9860 -3.9860 -3.9828 -3.9828 -3.9772 -3.9772 -3.9760 -3.9760 -3.9717 -3.9717 -3.9688 -3.9688 -3.9525 -3.9525 -3.9429 -3.9429 -3.9389 -3.9389 -3.9353 -3.9353 -3.9327 -3.9327 -3.9240 -3.9240 -3.9200 -3.9200 -3.9150 -3.9150 -3.9116 -3.9116 -3.9035 -3.9035 -3.8979 -3.8979 -3.8907 -3.8907 -3.7580 -3.7580 -3.6338 -3.6338 -3.6010 -3.6010 -3.5625 -3.5625 -2.8970 -2.8970 -2.8926 -2.8926 -2.7445 -2.7445 -2.6810 -2.6810 -2.6403 -2.6403 -2.5485 -2.5485 1.7098 1.7098 1.7127 1.7127 1.8686 1.8686 2.7213 2.7213 3.3191 3.3191 3.3254 3.3254 4.3611 4.3611 6.8881 6.8881 7.2487 7.2487 7.4034 7.4034 7.4156 7.4156 7.8573 7.8573 8.0134 8.0134 8.2837 8.2837 8.3653 8.3653 8.6981 8.6981 8.9762 8.9762 9.2243 9.2243 9.4227 9.4227 9.4306 9.4306 9.5243 9.5243 9.6439 9.6439 9.7169 9.7169 9.9236 9.9236 9.9286 9.9286 10.0560 10.0560 10.1188 10.1188 10.3444 10.3444 10.5090 10.5090 10.5301 10.5301 10.5566 10.5566 10.7048 10.7048 10.7097 10.7097 10.7388 10.7388 10.8535 10.8535 11.7623 11.7623 11.7810 11.7810 11.9385 11.9385 12.0000 12.0000 12.3390 12.3390 12.3706 12.3706 12.4979 12.4979 12.9568 12.9568 13.1420 13.1420 13.1609 13.1609 13.2725 13.2725 13.2857 13.2857 13.4674 13.4674 13.4915 13.4916 13.5155 13.5157 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 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 0.3686 ( 16389 PWs) bands (ev): -6.4910 -6.4910 -6.4910 -6.4910 -6.4866 -6.4866 -6.4816 -6.4816 -6.4814 -6.4814 -6.4797 -6.4797 -6.4713 -6.4713 -6.4680 -6.4680 -6.4679 -6.4679 -6.4640 -6.4640 -6.4592 -6.4592 -6.4585 -6.4585 -3.9855 -3.9855 -3.9813 -3.9813 -3.9780 -3.9780 -3.9761 -3.9761 -3.9732 -3.9732 -3.9630 -3.9630 -3.9577 -3.9577 -3.9466 -3.9466 -3.9428 -3.9428 -3.9361 -3.9361 -3.9357 -3.9357 -3.9301 -3.9301 -3.9158 -3.9158 -3.9125 -3.9125 -3.9031 -3.9031 -3.8987 -3.8987 -3.8968 -3.8968 -3.8929 -3.8929 -3.7030 -3.7030 -3.6218 -3.6218 -3.5925 -3.5925 -3.5655 -3.5655 -2.8834 -2.8834 -2.8650 -2.8650 -2.7408 -2.7408 -2.6891 -2.6891 -2.6831 -2.6831 -2.6265 -2.6265 1.9362 1.9362 1.9385 1.9385 2.0694 2.0694 2.7434 2.7434 3.1049 3.1049 3.1085 3.1085 4.3093 4.3093 5.5985 5.5985 7.1988 7.1988 7.2308 7.2308 7.7278 7.7278 7.8449 7.8449 8.2231 8.2231 8.5011 8.5011 8.7642 8.7642 8.8998 8.8998 9.0363 9.0363 9.2063 9.2063 9.2412 9.2412 9.3010 9.3010 9.4843 9.4843 9.6339 9.6339 9.6909 9.6909 10.0140 10.0140 10.0226 10.0226 10.1514 10.1514 10.3981 10.3981 10.4146 10.4146 10.4822 10.4822 10.5777 10.5777 10.7728 10.7728 10.8421 10.8421 11.1947 11.1947 11.1981 11.1981 11.2477 11.2477 11.5371 11.5371 11.5598 11.5598 12.0849 12.0849 12.2041 12.2041 12.3718 12.3718 12.4221 12.4221 12.5103 12.5103 12.5521 12.5521 12.9043 12.9043 12.9263 12.9263 12.9294 12.9294 13.3881 13.3881 13.4204 13.4204 13.4789 13.4789 13.5236 13.5236 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 0.0002 0.0002 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 0.5774-0.7373 ( 16410 PWs) bands (ev): -6.4886 -6.4886 -6.4886 -6.4886 -6.4869 -6.4869 -6.4869 -6.4869 -6.4828 -6.4828 -6.4828 -6.4828 -6.4667 -6.4667 -6.4667 -6.4667 -6.4629 -6.4629 -6.4629 -6.4629 -6.4625 -6.4625 -6.4625 -6.4625 -3.9765 -3.9765 -3.9765 -3.9765 -3.9757 -3.9757 -3.9757 -3.9757 -3.9731 -3.9731 -3.9731 -3.9731 -3.9558 -3.9558 -3.9558 -3.9558 -3.9454 -3.9454 -3.9454 -3.9454 -3.9382 -3.9382 -3.9382 -3.9382 -3.9026 -3.9026 -3.9026 -3.9026 -3.9002 -3.9002 -3.9002 -3.9002 -3.8951 -3.8951 -3.8951 -3.8951 -3.6264 -3.6264 -3.6264 -3.6264 -3.5762 -3.5762 -3.5762 -3.5762 -2.8060 -2.8060 -2.8060 -2.8060 -2.7794 -2.7794 -2.7794 -2.7794 -2.7032 -2.7032 -2.7032 -2.7032 2.5149 2.5149 2.5149 2.5149 2.5157 2.5157 2.5157 2.5157 2.5192 2.5192 2.5192 2.5192 4.5951 4.5951 4.5951 4.5951 7.3862 7.3862 7.3862 7.3862 7.4845 7.4845 7.4845 7.4845 8.4127 8.4127 8.4127 8.4127 8.9761 8.9761 8.9761 8.9761 9.1503 9.1503 9.1503 9.1503 9.3135 9.3135 9.3135 9.3135 9.4984 9.4984 9.4984 9.4984 9.7105 9.7105 9.7105 9.7105 10.0542 10.0542 10.0542 10.0542 10.7906 10.7906 10.7906 10.7906 10.8111 10.8111 10.8111 10.8111 11.1588 11.1588 11.1588 11.1588 11.4559 11.4559 11.4559 11.4559 11.5386 11.5386 11.5386 11.5386 11.7347 11.7347 11.7347 11.7347 12.5972 12.5972 12.5972 12.5972 12.6838 12.6838 12.6838 12.6838 12.6942 12.6942 12.6942 12.6942 12.7748 12.7748 12.7748 12.7748 13.0619 13.0619 13.0619 13.0619 13.0751 13.0751 13.0751 13.0751 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 0.0800 0.0800 0.0800 0.0800 0.0002 0.0002 0.0002 0.0002 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 11.4226 ev ! total energy = -1188.85206179 Ry Harris-Foulkes estimate = -1188.85206180 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -326.85743376 Ry hartree contribution = 279.99920709 Ry xc contribution = -352.15103472 Ry ewald contribution = -789.84249583 Ry smearing contrib. (-TS) = -0.00030457 Ry convergence has been achieved in 13 iterations Writing output data file Zr5InPb3.save init_run : 4.94s CPU 5.11s WALL ( 1 calls) electrons : 161.79s CPU 163.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 4.64s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 144.24s CPU 145.24s WALL ( 14 calls) sum_band : 15.74s CPU 15.94s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.08s WALL ( 14 calls) newd : 1.68s CPU 1.72s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.23s WALL ( 261 calls) cegterg : 140.97s CPU 141.90s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.35s WALL ( 126 calls) addusdens : 0.82s CPU 0.83s WALL ( 14 calls) Called by *egterg: h_psi : 77.34s CPU 78.20s WALL ( 729 calls) s_psi : 7.89s CPU 7.93s WALL ( 729 calls) g_psi : 0.14s CPU 0.12s WALL ( 594 calls) cdiaghg : 43.02s CPU 43.19s WALL ( 711 calls) cegterg:over : 6.54s CPU 6.53s WALL ( 594 calls) cegterg:upda : 4.88s CPU 4.87s WALL ( 594 calls) cegterg:last : 1.70s CPU 1.71s WALL ( 126 calls) cdiaghg:chol : 2.29s CPU 2.31s WALL ( 711 calls) cdiaghg:inve : 1.84s CPU 1.86s WALL ( 711 calls) cdiaghg:para : 3.62s CPU 3.63s WALL ( 1422 calls) Called by h_psi: h_psi:vloc : 62.08s CPU 62.97s WALL ( 729 calls) h_psi:vnl : 15.07s CPU 15.02s WALL ( 729 calls) add_vuspsi : 7.78s CPU 7.72s WALL ( 729 calls) General routines calbec : 9.76s CPU 9.79s WALL ( 855 calls) fft : 0.19s CPU 0.21s WALL ( 428 calls) ffts : 0.04s CPU 0.05s WALL ( 112 calls) fftw : 69.81s CPU 71.00s WALL ( 306488 calls) interpolate : 0.10s CPU 0.11s WALL ( 112 calls) Parallel routines fft_scatter : 37.91s CPU 38.68s WALL ( 307028 calls) PWSCF : 2m53.43s CPU 3m 0.30s WALL This run was terminated on: 5:34:19 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=