Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:34: 3 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 53 50 14 1869 1706 248 Max 54 51 15 1874 1723 252 Sum 3853 3631 1015 134669 123345 18021 bravais-lattice index = 14 lattice parameter (alat) = 16.2118 a.u. unit-cell volume = 2581.8856 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 212.0000 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)= 16.211770 celldm(2)= 1.000000 celldm(3)= 0.699705 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 0.699705 ) 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 1.429174 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 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 S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 ) ( 0.3498525 ) 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 0.3572934), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7145868), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3572934), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7145868), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3572934), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7145868), 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: 134669 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 123345 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 434, 164) NL pseudopotentials 1.43 Mb ( 217, 432) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1871) G-vector shells 0.01 Mb ( 962) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 434, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.16 Mb ( 432, 2, 164) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 135.97211, renormalised to 136.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 68.7 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 = 8.76E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.2 secs total energy = -950.02209547 Ry Harris-Foulkes estimate = -950.97442607 Ry estimated scf accuracy < 1.21061173 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 7.6 total cpu time spent up to now is 37.6 secs total energy = -948.86671066 Ry Harris-Foulkes estimate = -952.96868878 Ry estimated scf accuracy < 17.50070671 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 6.4 total cpu time spent up to now is 52.8 secs total energy = -950.66547968 Ry Harris-Foulkes estimate = -950.85691755 Ry estimated scf accuracy < 0.53752426 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 2.6 total cpu time spent up to now is 60.5 secs total energy = -950.72841735 Ry Harris-Foulkes estimate = -950.74217510 Ry estimated scf accuracy < 0.04145847 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 6.6 total cpu time spent up to now is 74.4 secs total energy = -950.74165800 Ry Harris-Foulkes estimate = -950.74573667 Ry estimated scf accuracy < 0.00962419 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 3.8 total cpu time spent up to now is 83.3 secs total energy = -950.74290859 Ry Harris-Foulkes estimate = -950.74351980 Ry estimated scf accuracy < 0.00171080 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.26E-06, avg # of iterations = 8.7 total cpu time spent up to now is 96.1 secs total energy = -950.74325566 Ry Harris-Foulkes estimate = -950.74326702 Ry estimated scf accuracy < 0.00004821 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 7.2 total cpu time spent up to now is 111.2 secs total energy = -950.74328286 Ry Harris-Foulkes estimate = -950.74328819 Ry estimated scf accuracy < 0.00001992 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.9 total cpu time spent up to now is 118.4 secs total energy = -950.74328374 Ry Harris-Foulkes estimate = -950.74328455 Ry estimated scf accuracy < 0.00000302 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 5.1 total cpu time spent up to now is 129.2 secs total energy = -950.74328468 Ry Harris-Foulkes estimate = -950.74328482 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 2.8 total cpu time spent up to now is 136.7 secs total energy = -950.74328473 Ry Harris-Foulkes estimate = -950.74328474 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 5.1 total cpu time spent up to now is 147.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15469 PWs) bands (ev): -6.3082 -6.3082 -6.3051 -6.3051 -6.2997 -6.2997 -6.2957 -6.2957 -6.2901 -6.2901 -6.2876 -6.2876 -6.2808 -6.2808 -6.2751 -6.2751 -6.2680 -6.2680 -6.2663 -6.2663 -6.2568 -6.2568 -6.2522 -6.2522 -3.8057 -3.8057 -3.8028 -3.8028 -3.8005 -3.8005 -3.7982 -3.7982 -3.7973 -3.7973 -3.7874 -3.7874 -3.7853 -3.7853 -3.7822 -3.7822 -3.7574 -3.7574 -3.7499 -3.7499 -3.7378 -3.7378 -3.7327 -3.7327 -3.7238 -3.7238 -3.7167 -3.7167 -3.7143 -3.7143 -3.7107 -3.7107 -3.7000 -3.7000 -3.6968 -3.6968 -2.9410 -2.9410 -1.6073 -1.6073 1.3874 1.3874 2.3878 2.3878 2.3903 2.3903 2.9626 2.9626 2.9785 2.9785 3.2394 3.2394 5.2632 5.2632 6.1585 6.1585 6.1832 6.1832 6.9037 6.9037 6.9407 6.9407 7.0596 7.0596 7.5330 7.5330 8.0331 8.0331 8.4087 8.4087 8.6316 8.6316 8.7254 8.7254 8.8296 8.8296 9.0373 9.0373 9.0695 9.0695 9.1079 9.1079 9.1754 9.1754 9.8682 9.8682 10.1759 10.1759 10.4214 10.4214 10.4548 10.4548 10.5092 10.5092 10.6016 10.6016 10.6225 10.6225 10.6350 10.6350 10.7761 10.7761 10.8017 10.8017 10.8489 10.8489 10.9065 10.9065 10.9968 10.9968 11.1826 11.1826 12.5031 12.5031 12.5967 12.5967 12.6536 12.6536 13.1245 13.1245 13.1635 13.1635 13.2750 13.2750 13.3995 13.3995 13.4060 13.4060 13.4300 13.4300 13.4501 13.4502 13.4628 13.4629 13.5316 13.5316 13.6447 13.6447 13.6465 13.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 0.3573 ( 15404 PWs) bands (ev): -6.3076 -6.3076 -6.3033 -6.3033 -6.2993 -6.2993 -6.2950 -6.2950 -6.2941 -6.2941 -6.2903 -6.2903 -6.2789 -6.2789 -6.2701 -6.2701 -6.2674 -6.2674 -6.2656 -6.2656 -6.2575 -6.2575 -6.2564 -6.2564 -3.8085 -3.8085 -3.8037 -3.8037 -3.8006 -3.8006 -3.8002 -3.8002 -3.7897 -3.7897 -3.7864 -3.7864 -3.7783 -3.7783 -3.7735 -3.7735 -3.7632 -3.7632 -3.7468 -3.7468 -3.7452 -3.7452 -3.7437 -3.7437 -3.7324 -3.7324 -3.7143 -3.7143 -3.7107 -3.7107 -3.7006 -3.7006 -3.7001 -3.7001 -3.6994 -3.6994 -2.7866 -2.7866 -1.8592 -1.8592 1.6203 1.6203 2.5395 2.5395 2.5402 2.5402 2.9521 2.9521 2.9970 2.9970 3.0098 3.0098 5.7260 5.7260 5.9117 5.9117 5.9418 5.9418 6.5538 6.5538 6.5646 6.5646 7.3747 7.3747 7.9372 7.9372 8.2627 8.2627 8.5315 8.5315 8.5348 8.5348 8.7278 8.7278 8.8295 8.8295 9.0403 9.0403 9.0802 9.0802 9.3629 9.3629 9.4947 9.4947 9.5855 9.5855 9.6837 9.6837 10.0414 10.0414 10.0689 10.0689 10.1968 10.1968 10.5628 10.5628 10.7563 10.7563 10.7723 10.7723 10.7998 10.7998 10.8619 10.8619 11.1241 11.1241 11.1767 11.1767 11.4500 11.4500 11.5035 11.5035 11.9231 11.9231 12.3167 12.3167 12.3684 12.3684 12.9129 12.9129 13.1737 13.1737 13.1904 13.1904 13.2028 13.2028 13.2201 13.2202 13.2282 13.2282 13.4035 13.4035 13.4212 13.4212 13.4239 13.4239 13.4469 13.4469 13.5675 13.5675 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7146 ( 15434 PWs) bands (ev): -6.3032 -6.3032 -6.3032 -6.3032 -6.2979 -6.2979 -6.2979 -6.2979 -6.2957 -6.2957 -6.2957 -6.2957 -6.2699 -6.2699 -6.2699 -6.2699 -6.2642 -6.2642 -6.2642 -6.2642 -6.2621 -6.2621 -6.2621 -6.2621 -3.8049 -3.8049 -3.8049 -3.8049 -3.7939 -3.7939 -3.7939 -3.7939 -3.7888 -3.7888 -3.7888 -3.7888 -3.7709 -3.7709 -3.7709 -3.7709 -3.7643 -3.7643 -3.7643 -3.7643 -3.7584 -3.7584 -3.7584 -3.7584 -3.7126 -3.7126 -3.7126 -3.7126 -3.7021 -3.7021 -3.7021 -3.7021 -3.7019 -3.7019 -3.7019 -3.7019 -2.3683 -2.3683 -2.3683 -2.3683 2.2422 2.2422 2.2422 2.2422 2.8608 2.8608 2.8608 2.8608 2.8658 2.8658 2.8658 2.8658 5.9590 5.9590 5.9590 5.9590 5.9924 5.9924 5.9924 5.9924 7.0794 7.0794 7.0794 7.0794 8.1807 8.1807 8.1807 8.1807 8.4379 8.4379 8.4379 8.4379 8.6521 8.6521 8.6521 8.6521 9.1371 9.1371 9.1371 9.1371 9.5870 9.5870 9.5870 9.5870 9.7959 9.7959 9.7959 9.7959 9.9477 9.9477 9.9477 9.9477 10.1236 10.1236 10.1236 10.1236 10.4474 10.4474 10.4474 10.4474 11.0768 11.0768 11.0768 11.0768 11.0903 11.0903 11.0903 11.0903 11.8205 11.8205 11.8205 11.8205 12.5275 12.5275 12.5275 12.5275 12.5623 12.5623 12.5623 12.5623 12.5971 12.5971 12.5971 12.5971 13.2267 13.2267 13.2267 13.2267 13.2544 13.2544 13.2544 13.2544 13.4329 13.4329 13.4329 13.4329 13.7140 13.7141 13.7142 13.7144 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 0.9448 0.9448 0.9448 0.9448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15420 PWs) bands (ev): -6.3049 -6.3049 -6.3044 -6.3044 -6.3007 -6.3007 -6.2940 -6.2940 -6.2904 -6.2904 -6.2886 -6.2886 -6.2813 -6.2813 -6.2763 -6.2763 -6.2680 -6.2680 -6.2646 -6.2646 -6.2583 -6.2583 -6.2529 -6.2529 -3.8035 -3.8035 -3.8026 -3.8026 -3.7999 -3.7999 -3.7963 -3.7963 -3.7892 -3.7892 -3.7880 -3.7880 -3.7807 -3.7807 -3.7767 -3.7767 -3.7565 -3.7565 -3.7471 -3.7471 -3.7425 -3.7425 -3.7350 -3.7350 -3.7273 -3.7273 -3.7174 -3.7174 -3.7142 -3.7142 -3.7101 -3.7101 -3.7038 -3.7038 -3.6977 -3.6977 -2.9452 -2.9452 -1.6095 -1.6095 1.4817 1.4817 2.0925 2.0925 2.2509 2.2509 3.0589 3.0589 3.0770 3.0770 3.3941 3.3941 4.9967 4.9967 6.2228 6.2228 6.2728 6.2728 6.9175 6.9175 6.9472 6.9472 7.2207 7.2207 7.7106 7.7106 8.1110 8.1110 8.3138 8.3138 8.5441 8.5441 8.9242 8.9242 8.9652 8.9652 9.1097 9.1097 9.1991 9.1991 9.3911 9.3911 9.4840 9.4840 9.6938 9.6938 10.0219 10.0219 10.0816 10.0816 10.2591 10.2591 10.2892 10.2892 10.4213 10.4213 10.5281 10.5281 10.6862 10.6862 10.7706 10.7706 10.9340 10.9340 11.0685 11.0685 11.0951 11.0951 11.1346 11.1346 11.2170 11.2170 12.0618 12.0618 12.1966 12.1966 12.3166 12.3166 12.4507 12.4507 12.4746 12.4746 12.9527 12.9527 13.1558 13.1558 13.2554 13.2554 13.2646 13.2646 13.3778 13.3778 13.4667 13.4667 13.5038 13.5038 13.8393 13.8394 13.8688 13.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3573 ( 15422 PWs) bands (ev): -6.3059 -6.3059 -6.3031 -6.3031 -6.3005 -6.3005 -6.2954 -6.2954 -6.2922 -6.2922 -6.2918 -6.2918 -6.2773 -6.2773 -6.2722 -6.2722 -6.2670 -6.2670 -6.2639 -6.2639 -6.2594 -6.2594 -6.2559 -6.2559 -3.8064 -3.8064 -3.8015 -3.8015 -3.7991 -3.7991 -3.7946 -3.7946 -3.7901 -3.7901 -3.7855 -3.7855 -3.7808 -3.7808 -3.7755 -3.7755 -3.7621 -3.7621 -3.7480 -3.7480 -3.7452 -3.7452 -3.7428 -3.7428 -3.7263 -3.7263 -3.7165 -3.7165 -3.7099 -3.7099 -3.7042 -3.7042 -3.7005 -3.7005 -3.6985 -3.6985 -2.7906 -2.7906 -1.8623 -1.8623 1.7232 1.7232 2.2784 2.2784 2.4108 2.4108 2.9929 2.9929 3.0365 3.0365 3.1257 3.1257 5.5334 5.5334 6.0207 6.0207 6.2067 6.2067 6.5682 6.5682 6.7428 6.7428 7.5321 7.5321 7.7605 7.7605 7.9881 7.9881 8.2339 8.2339 8.5367 8.5367 8.7610 8.7610 8.9534 8.9534 9.1124 9.1124 9.2732 9.2732 9.4149 9.4149 9.4662 9.4662 9.6342 9.6342 9.8973 9.8973 10.0480 10.0480 10.1677 10.1677 10.2186 10.2186 10.4205 10.4205 10.5058 10.5058 10.6517 10.6517 10.8381 10.8381 10.8962 10.8962 11.3246 11.3246 11.4199 11.4199 11.5328 11.5328 11.6299 11.6299 12.0075 12.0075 12.1394 12.1394 12.2980 12.2980 12.3452 12.3452 12.5618 12.5618 12.9150 12.9150 13.0075 13.0075 13.0790 13.0790 13.1773 13.1773 13.3025 13.3025 13.3201 13.3201 13.5025 13.5025 13.6921 13.6921 13.7763 13.7766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7146 ( 15426 PWs) bands (ev): -6.3031 -6.3031 -6.3028 -6.3028 -6.2997 -6.2997 -6.2991 -6.2991 -6.2951 -6.2951 -6.2947 -6.2947 -6.2687 -6.2687 -6.2687 -6.2687 -6.2648 -6.2648 -6.2644 -6.2644 -6.2622 -6.2622 -6.2617 -6.2617 -3.8018 -3.8018 -3.8002 -3.8002 -3.7955 -3.7955 -3.7934 -3.7934 -3.7904 -3.7904 -3.7891 -3.7891 -3.7754 -3.7754 -3.7740 -3.7740 -3.7641 -3.7641 -3.7640 -3.7640 -3.7561 -3.7561 -3.7557 -3.7557 -3.7086 -3.7086 -3.7085 -3.7085 -3.7041 -3.7041 -3.7038 -3.7038 -3.7013 -3.7013 -3.7009 -3.7009 -2.3719 -2.3719 -2.3719 -2.3719 2.3579 2.3579 2.3584 2.3584 2.7113 2.7113 2.7146 2.7146 2.7909 2.7909 2.7939 2.7939 6.0369 6.0369 6.0476 6.0476 6.3585 6.3585 6.3716 6.3716 7.0112 7.0112 7.0124 7.0124 7.9719 7.9719 7.9719 7.9720 8.1024 8.1024 8.1054 8.1054 8.5051 8.5051 8.5103 8.5103 9.1778 9.1778 9.2207 9.2207 9.3463 9.3463 9.5163 9.5163 9.6976 9.6976 9.8418 9.8418 10.0073 10.0073 10.0211 10.0211 10.4559 10.4559 10.5284 10.5284 10.7317 10.7317 10.8280 10.8280 11.1025 11.1025 11.1033 11.1033 11.2658 11.2658 11.2810 11.2810 11.8540 11.8540 11.8577 11.8577 12.3714 12.3714 12.3922 12.3922 12.4342 12.4342 12.4746 12.4746 12.8659 12.8659 12.8684 12.8684 12.9884 12.9884 12.9994 12.9994 13.0249 13.0249 13.0400 13.0400 13.3082 13.3082 13.3184 13.3185 13.5116 13.5116 13.5213 13.5213 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 0.5924 0.5924 0.5253 0.5253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15366 PWs) bands (ev): -6.3046 -6.3046 -6.3040 -6.3040 -6.2992 -6.2992 -6.2946 -6.2946 -6.2920 -6.2920 -6.2851 -6.2851 -6.2845 -6.2845 -6.2714 -6.2714 -6.2714 -6.2714 -6.2649 -6.2649 -6.2561 -6.2561 -6.2557 -6.2557 -3.8038 -3.8038 -3.8029 -3.8029 -3.7973 -3.7973 -3.7953 -3.7953 -3.7924 -3.7924 -3.7857 -3.7857 -3.7767 -3.7767 -3.7644 -3.7644 -3.7624 -3.7624 -3.7481 -3.7481 -3.7408 -3.7408 -3.7370 -3.7370 -3.7280 -3.7280 -3.7187 -3.7187 -3.7161 -3.7161 -3.7094 -3.7094 -3.7063 -3.7063 -3.6977 -3.6977 -2.9474 -2.9474 -1.6106 -1.6106 1.7073 1.7073 1.7147 1.7147 2.2647 2.2647 2.9931 2.9931 3.3435 3.3435 3.3521 3.3521 4.8730 4.8730 6.2148 6.2148 6.2240 6.2240 6.9244 6.9244 6.9533 6.9533 7.8709 7.8709 7.9081 7.9081 7.9792 7.9792 8.0083 8.0083 8.5574 8.5574 8.5628 8.5628 9.0171 9.0171 9.3247 9.3247 9.3499 9.3499 9.4186 9.4186 9.6040 9.6040 9.6356 9.6356 9.7369 9.7369 10.0411 10.0411 10.2910 10.2910 10.3371 10.3371 10.3633 10.3633 10.4650 10.4650 10.7946 10.7946 10.8883 10.8883 10.9147 10.9147 10.9869 10.9869 11.1113 11.1113 11.5346 11.5346 11.6602 11.6602 11.6614 11.6614 11.6788 11.6788 12.0641 12.0641 12.1506 12.1506 12.2154 12.2154 13.2169 13.2169 13.2379 13.2379 13.3419 13.3419 13.3630 13.3630 13.3942 13.3942 13.4096 13.4096 13.4119 13.4119 13.4160 13.4160 13.7431 13.7431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3573 ( 15408 PWs) bands (ev): -6.3051 -6.3051 -6.3040 -6.3040 -6.2990 -6.2990 -6.2961 -6.2961 -6.2942 -6.2942 -6.2899 -6.2899 -6.2777 -6.2777 -6.2691 -6.2691 -6.2689 -6.2689 -6.2648 -6.2648 -6.2577 -6.2577 -6.2576 -6.2576 -3.8062 -3.8062 -3.7977 -3.7977 -3.7971 -3.7971 -3.7962 -3.7962 -3.7903 -3.7903 -3.7870 -3.7870 -3.7828 -3.7828 -3.7687 -3.7687 -3.7648 -3.7648 -3.7475 -3.7475 -3.7466 -3.7466 -3.7415 -3.7415 -3.7216 -3.7216 -3.7205 -3.7205 -3.7091 -3.7091 -3.7056 -3.7056 -3.6998 -3.6998 -3.6997 -3.6997 -2.7927 -2.7927 -1.8638 -1.8638 1.9398 1.9398 1.9465 1.9465 2.4063 2.4063 2.9532 2.9532 3.1392 3.1392 3.1453 3.1453 5.4627 5.4627 6.1369 6.1369 6.1510 6.1510 6.7524 6.7524 6.7575 6.7575 7.8170 7.8170 7.8266 7.8266 7.9438 7.9438 8.0491 8.0491 8.1008 8.1008 8.6577 8.6577 8.9531 8.9531 9.1113 9.1113 9.3712 9.3712 9.4258 9.4258 9.5481 9.5481 9.7103 9.7103 9.9416 9.9416 10.0502 10.0502 10.2194 10.2194 10.2399 10.2399 10.3918 10.3918 10.4089 10.4089 10.9203 10.9203 10.9913 10.9913 11.1758 11.1758 11.2284 11.2284 11.4027 11.4027 11.5386 11.5386 11.5403 11.5403 11.8677 11.8677 11.9816 11.9816 12.2844 12.2844 12.2871 12.2871 12.4258 12.4258 12.6442 12.6442 12.9545 12.9545 13.0050 13.0050 13.0258 13.0258 13.4791 13.4791 13.5322 13.5323 13.6773 13.6773 13.6916 13.6916 13.7405 13.7406 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 0.3463 0.3463 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 k = 0.3333 0.5774-0.7146 ( 15408 PWs) bands (ev): -6.3025 -6.3025 -6.3025 -6.3025 -6.3006 -6.3006 -6.3006 -6.3006 -6.2943 -6.2943 -6.2943 -6.2943 -6.2690 -6.2690 -6.2690 -6.2690 -6.2631 -6.2631 -6.2631 -6.2631 -6.2627 -6.2627 -6.2627 -6.2627 -3.7991 -3.7991 -3.7991 -3.7991 -3.7931 -3.7931 -3.7931 -3.7931 -3.7922 -3.7922 -3.7922 -3.7922 -3.7754 -3.7754 -3.7754 -3.7754 -3.7655 -3.7655 -3.7655 -3.7655 -3.7534 -3.7534 -3.7534 -3.7534 -3.7069 -3.7069 -3.7069 -3.7069 -3.7037 -3.7037 -3.7037 -3.7037 -3.7019 -3.7019 -3.7019 -3.7019 -2.3738 -2.3738 -2.3738 -2.3738 2.5382 2.5382 2.5382 2.5382 2.5433 2.5433 2.5433 2.5433 2.7263 2.7263 2.7263 2.7263 6.3292 6.3292 6.3292 6.3292 6.3533 6.3533 6.3533 6.3533 6.9523 6.9523 6.9523 6.9523 7.9008 7.9008 7.9008 7.9008 8.0327 8.0327 8.0327 8.0327 8.1923 8.1923 8.1923 8.1923 9.3278 9.3278 9.3278 9.3278 9.3748 9.3748 9.3748 9.3748 9.7422 9.7422 9.7422 9.7422 10.3609 10.3609 10.3609 10.3609 10.5483 10.5483 10.5483 10.5483 10.8383 10.8383 10.8383 10.8383 11.2926 11.2926 11.2926 11.2926 11.3431 11.3431 11.3431 11.3431 11.3528 11.3528 11.3528 11.3528 12.6513 12.6513 12.6513 12.6513 12.8248 12.8248 12.8248 12.8248 12.8591 12.8591 12.8591 12.8591 12.8925 12.8925 12.8925 12.8925 12.9354 12.9354 12.9354 12.9354 12.9478 12.9478 12.9478 12.9478 13.5342 13.5356 13.5368 13.5377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8591 ev ! total energy = -950.74328474 Ry Harris-Foulkes estimate = -950.74328475 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.95699849 Ry hartree contribution = 205.55046896 Ry xc contribution = -270.27579346 Ry ewald contribution = -678.06033259 Ry smearing contrib. (-TS) = -0.00062917 Ry convergence has been achieved in 12 iterations Writing output data file Zr5Pb3S.save init_run : 4.63s CPU 4.76s WALL ( 1 calls) electrons : 139.38s CPU 140.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.28s CPU 4.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 124.21s CPU 125.14s WALL ( 13 calls) sum_band : 13.52s CPU 13.64s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.53s CPU 1.56s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 243 calls) cegterg : 121.38s CPU 122.25s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.21s WALL ( 117 calls) addusdens : 0.70s CPU 0.70s WALL ( 13 calls) Called by *egterg: h_psi : 68.04s CPU 68.82s WALL ( 691 calls) s_psi : 6.83s CPU 6.84s WALL ( 691 calls) g_psi : 0.08s CPU 0.10s WALL ( 565 calls) cdiaghg : 36.06s CPU 36.21s WALL ( 673 calls) cegterg:over : 5.60s CPU 5.67s WALL ( 565 calls) cegterg:upda : 4.16s CPU 4.13s WALL ( 565 calls) cegterg:last : 1.61s CPU 1.60s WALL ( 124 calls) cdiaghg:chol : 1.89s CPU 1.90s WALL ( 673 calls) cdiaghg:inve : 1.51s CPU 1.53s WALL ( 673 calls) cdiaghg:para : 2.91s CPU 2.98s WALL ( 1346 calls) Called by h_psi: h_psi:vloc : 54.93s CPU 55.74s WALL ( 691 calls) h_psi:vnl : 12.93s CPU 12.94s WALL ( 691 calls) add_vuspsi : 6.67s CPU 6.69s WALL ( 691 calls) General routines calbec : 8.30s CPU 8.29s WALL ( 808 calls) fft : 0.18s CPU 0.18s WALL ( 397 calls) ffts : 0.04s CPU 0.05s WALL ( 104 calls) fftw : 62.01s CPU 62.78s WALL ( 269468 calls) interpolate : 0.10s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 34.16s CPU 34.51s WALL ( 269969 calls) PWSCF : 2m29.90s CPU 2m33.25s WALL This run was terminated on: 8:36:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=