Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:49 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 1879 1721 252 Max 54 51 15 1886 1735 255 Sum 3877 3667 1027 135581 124437 18201 bravais-lattice index = 14 lattice parameter (alat) = 16.3106 a.u. unit-cell volume = 2603.4044 (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)= 16.310603 celldm(2)= 1.000000 celldm(3)= 0.692789 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 0.692789 ) 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 1.443441 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 ) ( 0.3463945 ) 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 0.3608603), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7217205), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3608603), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7217205), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3608603), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7217205), 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: 135581 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 124437 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 436, 164) NL pseudopotentials 1.30 Mb ( 218, 392) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1886) G-vector shells 0.01 Mb ( 884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.36 Mb ( 436, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.96 Mb ( 392, 2, 164) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 135.97203, renormalised to 136.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 66.2 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 = 8.55E-04, avg # of iterations = 1.8 total cpu time spent up to now is 24.5 secs total energy = -949.70141262 Ry Harris-Foulkes estimate = -950.64655648 Ry estimated scf accuracy < 1.18706144 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-04, avg # of iterations = 7.1 total cpu time spent up to now is 44.2 secs total energy = -948.42718892 Ry Harris-Foulkes estimate = -952.80819681 Ry estimated scf accuracy < 19.43193123 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-04, avg # of iterations = 6.4 total cpu time spent up to now is 63.2 secs total energy = -950.36752478 Ry Harris-Foulkes estimate = -950.52375052 Ry estimated scf accuracy < 0.42898021 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.6 total cpu time spent up to now is 73.0 secs total energy = -950.41264254 Ry Harris-Foulkes estimate = -950.42416010 Ry estimated scf accuracy < 0.03965713 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 6.6 total cpu time spent up to now is 90.2 secs total energy = -950.42401801 Ry Harris-Foulkes estimate = -950.42848936 Ry estimated scf accuracy < 0.01136081 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-06, avg # of iterations = 3.6 total cpu time spent up to now is 100.5 secs total energy = -950.42514699 Ry Harris-Foulkes estimate = -950.42601057 Ry estimated scf accuracy < 0.00297625 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.19E-06, avg # of iterations = 9.8 total cpu time spent up to now is 116.5 secs total energy = -950.42554870 Ry Harris-Foulkes estimate = -950.42558895 Ry estimated scf accuracy < 0.00009229 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 6.6 total cpu time spent up to now is 133.0 secs total energy = -950.42560749 Ry Harris-Foulkes estimate = -950.42560870 Ry estimated scf accuracy < 0.00000418 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 4.2 total cpu time spent up to now is 146.1 secs total energy = -950.42560883 Ry Harris-Foulkes estimate = -950.42560892 Ry estimated scf accuracy < 0.00000050 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 4.3 total cpu time spent up to now is 157.3 secs total energy = -950.42560886 Ry Harris-Foulkes estimate = -950.42560894 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.4 total cpu time spent up to now is 168.7 secs total energy = -950.42560889 Ry Harris-Foulkes estimate = -950.42560890 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.1 total cpu time spent up to now is 179.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15553 PWs) bands (ev): -6.1908 -6.1908 -6.1899 -6.1899 -6.1844 -6.1844 -6.1773 -6.1773 -6.1727 -6.1727 -6.1707 -6.1707 -6.1625 -6.1625 -6.1575 -6.1575 -6.1499 -6.1499 -6.1497 -6.1497 -6.1398 -6.1398 -6.1351 -6.1351 -3.7810 -3.7810 -3.6865 -3.6865 -3.6862 -3.6862 -3.6841 -3.6841 -3.6805 -3.6805 -3.6716 -3.6716 -3.6698 -3.6698 -3.6631 -3.6631 -3.6381 -3.6381 -3.6300 -3.6300 -3.6191 -3.6191 -3.6135 -3.6135 -3.6059 -3.6059 -3.5988 -3.5988 -3.5966 -3.5966 -3.5919 -3.5919 -3.5831 -3.5831 -3.5812 -3.5812 -3.4046 -3.4046 -1.9112 -1.9112 1.5239 1.5239 2.4998 2.4998 2.5022 2.5022 3.0328 3.0328 3.0403 3.0403 3.2773 3.2773 4.9871 4.9871 6.1106 6.1106 6.1896 6.1896 6.9279 6.9279 7.0925 7.0925 7.1866 7.1866 7.6800 7.6800 8.1411 8.1411 8.5156 8.5156 8.7615 8.7615 8.7987 8.7987 8.9608 8.9608 9.1728 9.1728 9.1729 9.1729 9.2133 9.2133 9.2505 9.2505 10.3066 10.3066 10.4015 10.4015 10.5578 10.5578 10.5615 10.5615 10.6703 10.6703 10.7052 10.7052 10.7211 10.7211 10.7469 10.7469 10.8979 10.8979 10.8980 10.8980 10.9429 10.9429 11.0579 11.0579 11.1556 11.1556 11.2739 11.2739 12.5982 12.5982 12.7129 12.7130 12.7288 12.7288 13.2024 13.2024 13.2485 13.2485 13.4453 13.4453 13.4889 13.4890 13.5299 13.5299 13.5502 13.5502 13.5922 13.5922 13.6132 13.6132 13.6606 13.7197 13.7199 13.7237 13.7237 13.9180 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 0.0000 0.3609 ( 15541 PWs) bands (ev): -6.1904 -6.1904 -6.1880 -6.1880 -6.1837 -6.1837 -6.1777 -6.1777 -6.1767 -6.1767 -6.1738 -6.1738 -6.1602 -6.1602 -6.1526 -6.1526 -6.1493 -6.1493 -6.1489 -6.1489 -6.1404 -6.1404 -6.1390 -6.1390 -3.7370 -3.7370 -3.6896 -3.6896 -3.6857 -3.6857 -3.6828 -3.6828 -3.6700 -3.6700 -3.6694 -3.6694 -3.6650 -3.6650 -3.6606 -3.6606 -3.6439 -3.6439 -3.6278 -3.6278 -3.6271 -3.6271 -3.6261 -3.6261 -3.6138 -3.6138 -3.5957 -3.5957 -3.5935 -3.5935 -3.5876 -3.5876 -3.5825 -3.5825 -3.5819 -3.5819 -3.2703 -3.2703 -2.2251 -2.2251 1.7600 1.7600 2.6539 2.6539 2.6545 2.6545 3.0666 3.0666 3.0855 3.0855 3.0931 3.0931 5.4965 5.4965 5.8661 5.8661 5.9297 5.9297 6.5454 6.5454 6.6346 6.6346 7.5043 7.5043 8.0649 8.0649 8.4193 8.4193 8.6505 8.6505 8.6972 8.6972 8.9045 8.9045 8.9577 8.9577 9.1211 9.1211 9.3062 9.3062 9.4177 9.4177 9.6274 9.6274 9.7251 9.7251 9.8167 9.8167 10.1637 10.1637 10.2199 10.2199 10.3374 10.3374 10.7091 10.7091 10.8741 10.8741 10.8834 10.8834 10.9346 10.9346 11.0104 11.0104 11.2451 11.2451 11.3114 11.3114 11.5808 11.5808 11.6090 11.6090 12.1374 12.1374 12.4012 12.4012 12.4507 12.4507 13.1003 13.1003 13.2564 13.2564 13.2684 13.2684 13.2696 13.2696 13.2955 13.2955 13.3068 13.3068 13.5153 13.5153 13.5344 13.5344 13.5636 13.5636 13.5699 13.5699 13.7261 13.7261 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 0.0000-0.7217 ( 15566 PWs) bands (ev): -6.1859 -6.1859 -6.1859 -6.1859 -6.1820 -6.1820 -6.1820 -6.1820 -6.1796 -6.1796 -6.1796 -6.1796 -6.1518 -6.1518 -6.1518 -6.1518 -6.1465 -6.1465 -6.1465 -6.1465 -6.1448 -6.1448 -6.1448 -6.1448 -3.7016 -3.7016 -3.7016 -3.7016 -3.6762 -3.6762 -3.6762 -3.6762 -3.6714 -3.6714 -3.6714 -3.6714 -3.6539 -3.6539 -3.6539 -3.6539 -3.6455 -3.6455 -3.6455 -3.6455 -3.6403 -3.6403 -3.6403 -3.6403 -3.5947 -3.5947 -3.5947 -3.5947 -3.5873 -3.5873 -3.5873 -3.5873 -3.5842 -3.5842 -3.5842 -3.5842 -2.8257 -2.8257 -2.8257 -2.8257 2.3856 2.3856 2.3856 2.3856 2.9745 2.9745 2.9745 2.9745 2.9788 2.9788 2.9788 2.9788 5.9107 5.9107 5.9107 5.9107 5.9769 5.9769 5.9769 5.9769 7.1000 7.1000 7.1000 7.1000 8.3077 8.3077 8.3077 8.3077 8.6066 8.6066 8.6066 8.6066 8.7700 8.7700 8.7700 8.7700 9.2646 9.2646 9.2646 9.2646 9.7190 9.7190 9.7190 9.7190 9.8838 9.8838 9.8838 9.8838 10.0573 10.0573 10.0573 10.0573 10.2911 10.2911 10.2911 10.2911 10.6074 10.6074 10.6074 10.6074 11.2138 11.2138 11.2138 11.2138 11.2225 11.2225 11.2225 11.2225 11.9398 11.9398 11.9398 11.9398 12.6243 12.6243 12.6243 12.6243 12.6713 12.6713 12.6713 12.6713 12.7638 12.7638 12.7638 12.7638 13.3704 13.3704 13.3705 13.3705 13.3927 13.3927 13.3927 13.3927 13.4893 13.4893 13.4893 13.4893 13.8236 13.8243 13.8482 13.8485 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 0.9111 0.9111 0.9111 0.9111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15538 PWs) bands (ev): -6.1888 -6.1888 -6.1880 -6.1880 -6.1849 -6.1849 -6.1761 -6.1761 -6.1729 -6.1729 -6.1714 -6.1714 -6.1632 -6.1632 -6.1582 -6.1582 -6.1499 -6.1499 -6.1477 -6.1477 -6.1414 -6.1414 -6.1362 -6.1362 -3.7520 -3.7520 -3.6853 -3.6853 -3.6824 -3.6824 -3.6794 -3.6794 -3.6776 -3.6776 -3.6722 -3.6722 -3.6706 -3.6706 -3.6579 -3.6579 -3.6379 -3.6379 -3.6287 -3.6287 -3.6236 -3.6236 -3.6161 -3.6161 -3.6081 -3.6081 -3.6011 -3.6011 -3.5964 -3.5964 -3.5925 -3.5925 -3.5881 -3.5881 -3.5818 -3.5818 -3.4304 -3.4304 -1.9136 -1.9136 1.5982 1.5982 2.2059 2.2059 2.3496 2.3496 3.1302 3.1302 3.1878 3.1878 3.4793 3.4793 4.6903 4.6903 6.1498 6.1498 6.2726 6.2726 6.9379 6.9379 7.0995 7.0995 7.3475 7.3475 7.8630 7.8630 8.2366 8.2366 8.4513 8.4513 8.6901 8.6901 9.0258 9.0258 9.0671 9.0671 9.2248 9.2248 9.3443 9.3443 9.4929 9.4929 9.5751 9.5751 9.8214 9.8214 10.1335 10.1335 10.3239 10.3239 10.3989 10.3989 10.4918 10.4918 10.5668 10.5668 10.6653 10.6653 10.7963 10.7963 10.8666 10.8666 11.1410 11.1410 11.1818 11.1818 11.2058 11.2058 11.2802 11.2802 11.3558 11.3558 12.1561 12.1561 12.2650 12.2650 12.4299 12.4299 12.5723 12.5723 12.6018 12.6018 13.1141 13.1141 13.2123 13.2123 13.3406 13.3406 13.4478 13.4478 13.4674 13.4674 13.5470 13.5470 13.6336 13.6336 13.9427 13.9439 13.9754 13.9757 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 0.3609 ( 15538 PWs) bands (ev): -6.1892 -6.1892 -6.1870 -6.1870 -6.1844 -6.1844 -6.1780 -6.1780 -6.1756 -6.1756 -6.1748 -6.1748 -6.1591 -6.1591 -6.1543 -6.1543 -6.1491 -6.1491 -6.1467 -6.1467 -6.1423 -6.1423 -6.1388 -6.1388 -3.7177 -3.7177 -3.6904 -3.6904 -3.6814 -3.6814 -3.6790 -3.6790 -3.6740 -3.6740 -3.6703 -3.6703 -3.6622 -3.6622 -3.6591 -3.6591 -3.6436 -3.6436 -3.6300 -3.6300 -3.6276 -3.6276 -3.6253 -3.6253 -3.6082 -3.6082 -3.5991 -3.5991 -3.5932 -3.5932 -3.5889 -3.5889 -3.5837 -3.5837 -3.5819 -3.5819 -3.2911 -3.2911 -2.2292 -2.2292 1.8436 1.8436 2.3947 2.3947 2.5164 2.5164 3.0956 3.0956 3.1534 3.1534 3.2405 3.2405 5.3063 5.3063 5.9807 5.9807 6.1788 6.1788 6.5935 6.5935 6.8017 6.8017 7.6663 7.6663 7.8848 7.8848 8.1020 8.1020 8.3703 8.3703 8.7049 8.7049 8.9298 8.9298 9.1090 9.1090 9.2468 9.2468 9.3970 9.3970 9.5315 9.5315 9.5963 9.5963 9.7421 9.7421 10.0169 10.0169 10.1799 10.1799 10.2932 10.2932 10.3467 10.3467 10.5723 10.5723 10.6812 10.6812 10.7793 10.7793 10.9594 10.9594 11.0013 11.0013 11.4336 11.4336 11.5392 11.5392 11.6455 11.6455 11.7405 11.7405 12.0887 12.0887 12.2823 12.2823 12.4137 12.4137 12.4669 12.4669 12.6362 12.6362 13.0505 13.0505 13.0870 13.0870 13.2196 13.2196 13.2824 13.2824 13.4007 13.4007 13.4361 13.4361 13.5609 13.5609 13.7590 13.7590 13.9341 13.9343 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 0.0002 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 k = 0.0000 0.3849-0.7217 ( 15530 PWs) bands (ev): -6.1860 -6.1860 -6.1857 -6.1857 -6.1830 -6.1830 -6.1823 -6.1823 -6.1794 -6.1794 -6.1790 -6.1790 -6.1511 -6.1511 -6.1510 -6.1510 -6.1469 -6.1469 -6.1465 -6.1465 -6.1447 -6.1447 -6.1442 -6.1442 -3.6934 -3.6934 -3.6926 -3.6926 -3.6776 -3.6776 -3.6756 -3.6756 -3.6738 -3.6738 -3.6720 -3.6720 -3.6566 -3.6566 -3.6556 -3.6556 -3.6466 -3.6466 -3.6466 -3.6466 -3.6389 -3.6389 -3.6387 -3.6387 -3.5908 -3.5908 -3.5906 -3.5906 -3.5876 -3.5876 -3.5867 -3.5867 -3.5855 -3.5855 -3.5842 -3.5842 -2.8347 -2.8347 -2.8347 -2.8347 2.4872 2.4872 2.4877 2.4877 2.8322 2.8322 2.8352 2.8352 2.9047 2.9047 2.9073 2.9073 6.0158 6.0158 6.0190 6.0190 6.3552 6.3552 6.3570 6.3570 7.0366 7.0366 7.0411 7.0411 8.0881 8.0881 8.0933 8.0933 8.2318 8.2318 8.2362 8.2362 8.6323 8.6323 8.6345 8.6345 9.2914 9.2914 9.3449 9.3449 9.4644 9.4644 9.6301 9.6301 9.8308 9.8308 9.9642 9.9642 10.1065 10.1065 10.1285 10.1285 10.5829 10.5829 10.6672 10.6672 10.9015 10.9015 11.0031 11.0031 11.2348 11.2348 11.2381 11.2381 11.3998 11.3998 11.4118 11.4118 11.9676 11.9676 11.9712 11.9712 12.4898 12.4898 12.4935 12.4935 12.5723 12.5723 12.5874 12.5874 12.9612 12.9612 12.9653 12.9653 13.1071 13.1071 13.1111 13.1111 13.1406 13.1406 13.1482 13.1482 13.4153 13.4154 13.4259 13.4259 13.5954 13.5954 13.6132 13.6132 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 0.5718 0.5718 0.5058 0.5058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15540 PWs) bands (ev): -6.1886 -6.1886 -6.1872 -6.1872 -6.1838 -6.1838 -6.1769 -6.1769 -6.1742 -6.1742 -6.1681 -6.1681 -6.1666 -6.1666 -6.1532 -6.1532 -6.1530 -6.1530 -6.1476 -6.1476 -6.1394 -6.1394 -6.1392 -6.1392 -3.7356 -3.7356 -3.6850 -3.6850 -3.6838 -3.6838 -3.6767 -3.6767 -3.6767 -3.6767 -3.6712 -3.6712 -3.6586 -3.6586 -3.6585 -3.6585 -3.6432 -3.6432 -3.6280 -3.6280 -3.6247 -3.6247 -3.6212 -3.6212 -3.6088 -3.6088 -3.5998 -3.5998 -3.5989 -3.5989 -3.5928 -3.5928 -3.5905 -3.5905 -3.5816 -3.5816 -3.4448 -3.4448 -1.9149 -1.9149 1.8111 1.8111 1.8155 1.8155 2.3834 2.3834 3.0981 3.0981 3.4505 3.4505 3.4577 3.4577 4.5376 4.5376 6.1228 6.1228 6.2363 6.2363 6.9435 6.9435 7.1059 7.1059 8.0044 8.0044 8.0558 8.0558 8.1250 8.1250 8.1255 8.1255 8.6903 8.6903 8.7159 8.7159 9.1560 9.1560 9.3871 9.3871 9.4771 9.4771 9.5717 9.5717 9.7157 9.7157 9.7222 9.7222 9.8744 9.8744 10.1468 10.1468 10.3944 10.3944 10.4802 10.4802 10.5733 10.5733 10.6238 10.6238 10.8909 10.8909 11.0181 11.0181 11.0778 11.0778 11.2066 11.2066 11.3270 11.3270 11.7031 11.7031 11.7457 11.7457 11.7560 11.7560 11.7789 11.7789 12.1376 12.1376 12.2165 12.2165 12.2962 12.2962 13.2809 13.2809 13.4268 13.4268 13.4747 13.4747 13.4755 13.4755 13.4914 13.4914 13.5123 13.5123 13.5140 13.5140 13.5326 13.5326 13.7666 13.7666 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 0.3609 ( 15528 PWs) bands (ev): -6.1882 -6.1882 -6.1879 -6.1879 -6.1830 -6.1830 -6.1788 -6.1788 -6.1771 -6.1771 -6.1732 -6.1732 -6.1600 -6.1600 -6.1509 -6.1509 -6.1507 -6.1507 -6.1473 -6.1473 -6.1409 -6.1409 -6.1406 -6.1406 -3.7071 -3.7071 -3.6894 -3.6894 -3.6796 -3.6796 -3.6788 -3.6788 -3.6770 -3.6770 -3.6721 -3.6721 -3.6628 -3.6628 -3.6488 -3.6488 -3.6480 -3.6480 -3.6297 -3.6297 -3.6284 -3.6284 -3.6249 -3.6249 -3.6049 -3.6049 -3.6028 -3.6028 -3.5920 -3.5920 -3.5896 -3.5896 -3.5839 -3.5839 -3.5827 -3.5827 -3.3023 -3.3023 -2.2313 -2.2313 2.0474 2.0474 2.0515 2.0515 2.5292 2.5292 3.0767 3.0767 3.2548 3.2548 3.2601 3.2601 5.2293 5.2293 6.0682 6.0682 6.1563 6.1563 6.7409 6.7409 6.8637 6.8637 7.9330 7.9330 7.9461 7.9461 8.0602 8.0602 8.1725 8.1725 8.2504 8.2504 8.8990 8.8990 9.1141 9.1141 9.2253 9.2253 9.4973 9.4973 9.5591 9.5591 9.6407 9.6407 9.8202 9.8202 10.0609 10.0609 10.1780 10.1780 10.3323 10.3323 10.3625 10.3625 10.5182 10.5182 10.5423 10.5423 11.0273 11.0273 11.1987 11.1987 11.3153 11.3153 11.3904 11.3904 11.5125 11.5125 11.6284 11.6284 11.6338 11.6338 11.9755 11.9755 12.0964 12.0964 12.3425 12.3425 12.3435 12.3435 12.5476 12.5476 12.7167 12.7167 13.1018 13.1018 13.1038 13.1038 13.1699 13.1699 13.5374 13.5375 13.5792 13.5792 13.7815 13.7816 13.7838 13.7838 13.8460 13.8460 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 0.4274 0.4274 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 0.5774-0.7217 ( 15528 PWs) bands (ev): -6.1853 -6.1853 -6.1853 -6.1853 -6.1839 -6.1839 -6.1839 -6.1839 -6.1785 -6.1785 -6.1785 -6.1785 -6.1514 -6.1514 -6.1514 -6.1514 -6.1454 -6.1454 -6.1454 -6.1454 -6.1451 -6.1451 -6.1451 -6.1451 -3.6885 -3.6885 -3.6885 -3.6885 -3.6752 -3.6752 -3.6752 -3.6752 -3.6749 -3.6749 -3.6749 -3.6749 -3.6560 -3.6560 -3.6560 -3.6560 -3.6509 -3.6509 -3.6509 -3.6509 -3.6356 -3.6356 -3.6356 -3.6356 -3.5892 -3.5892 -3.5892 -3.5892 -3.5862 -3.5862 -3.5862 -3.5862 -3.5860 -3.5860 -3.5860 -3.5860 -2.8393 -2.8393 -2.8393 -2.8393 2.6544 2.6544 2.6544 2.6544 2.6580 2.6580 2.6580 2.6580 2.8567 2.8567 2.8567 2.8567 6.2820 6.2820 6.2820 6.2820 6.3747 6.3747 6.3747 6.3747 6.9881 6.9881 6.9881 6.9881 8.0086 8.0086 8.0086 8.0086 8.1769 8.1769 8.1769 8.1769 8.3076 8.3076 8.3076 8.3076 9.4270 9.4270 9.4270 9.4270 9.4900 9.4900 9.4900 9.4900 9.8462 9.8462 9.8462 9.8462 10.4900 10.4900 10.4900 10.4900 10.6845 10.6845 10.6845 10.6845 11.0077 11.0077 11.0077 11.0077 11.4186 11.4186 11.4186 11.4186 11.4661 11.4661 11.4661 11.4661 11.4883 11.4883 11.4883 11.4883 12.7806 12.7806 12.7806 12.7806 12.9295 12.9295 12.9295 12.9295 12.9743 12.9743 12.9743 12.9743 12.9873 12.9873 12.9873 12.9873 13.0171 13.0171 13.0171 13.0171 13.0317 13.0318 13.0318 13.0318 13.6142 13.6165 13.6188 13.6196 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 11.9715 ev ! total energy = -950.42560890 Ry Harris-Foulkes estimate = -950.42560890 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.04653209 Ry hartree contribution = 204.96895926 Ry xc contribution = -273.20061130 Ry ewald contribution = -676.14677972 Ry smearing contrib. (-TS) = -0.00064505 Ry convergence has been achieved in 12 iterations Writing output data file Zr5Pb3Se.save init_run : 5.48s CPU 5.70s WALL ( 1 calls) electrons : 170.45s CPU 171.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.94s CPU 5.05s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 152.09s CPU 153.07s WALL ( 13 calls) sum_band : 17.07s CPU 17.23s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 1.12s CPU 1.13s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 243 calls) cegterg : 149.64s CPU 150.60s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.99s WALL ( 117 calls) addusdens : 0.40s CPU 0.41s WALL ( 13 calls) Called by *egterg: h_psi : 85.96s CPU 86.82s WALL ( 688 calls) s_psi : 5.77s CPU 5.71s WALL ( 688 calls) g_psi : 0.11s CPU 0.10s WALL ( 562 calls) cdiaghg : 46.63s CPU 46.84s WALL ( 670 calls) cegterg:over : 6.36s CPU 6.36s WALL ( 562 calls) cegterg:upda : 4.42s CPU 4.39s WALL ( 562 calls) cegterg:last : 1.79s CPU 1.80s WALL ( 126 calls) cdiaghg:chol : 1.87s CPU 1.94s WALL ( 670 calls) cdiaghg:inve : 1.62s CPU 1.64s WALL ( 670 calls) cdiaghg:para : 3.45s CPU 3.47s WALL ( 1340 calls) Called by h_psi: h_psi:vloc : 73.91s CPU 74.67s WALL ( 688 calls) h_psi:vnl : 11.88s CPU 11.97s WALL ( 688 calls) add_vuspsi : 5.78s CPU 5.85s WALL ( 688 calls) General routines calbec : 8.10s CPU 8.12s WALL ( 805 calls) fft : 0.26s CPU 0.26s WALL ( 397 calls) ffts : 0.06s CPU 0.07s WALL ( 104 calls) fftw : 84.87s CPU 85.77s WALL ( 268360 calls) interpolate : 0.13s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 56.49s CPU 57.46s WALL ( 268861 calls) PWSCF : 3m 3.05s CPU 3m 6.52s WALL This run was terminated on: 8:36:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=