Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 3:35 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 1867 1708 248 Max 54 51 15 1872 1729 252 Sum 3865 3643 1015 134585 123477 18009 bravais-lattice index = 14 lattice parameter (alat) = 16.2600 a.u. unit-cell volume = 2581.3778 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 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)= 16.259958 celldm(2)= 1.000000 celldm(3)= 0.693366 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 0.693366 ) 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 1.442239 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Pb 14.00 207.20000 Pb( 1.00) P 5.00 30.97380 P( 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 ) ( 0.3466831 ) 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 0.3605598), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7211197), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3605598), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7211197), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3605598), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7211197), 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: 134585 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 123477 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 440, 160) NL pseudopotentials 1.45 Mb ( 220, 432) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1870) G-vector shells 0.01 Mb ( 929) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.30 Mb ( 440, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.11 Mb ( 432, 2, 160) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 133.97186, renormalised to 134.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 68.9 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 = 6.70E-04, avg # of iterations = 1.9 total cpu time spent up to now is 25.0 secs total energy = -936.41456750 Ry Harris-Foulkes estimate = -937.12280702 Ry estimated scf accuracy < 0.92097691 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 6.8 total cpu time spent up to now is 43.8 secs total energy = -935.74807286 Ry Harris-Foulkes estimate = -938.10215113 Ry estimated scf accuracy < 9.02027089 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 5.9 total cpu time spent up to now is 60.8 secs total energy = -936.76317223 Ry Harris-Foulkes estimate = -937.08123513 Ry estimated scf accuracy < 1.15333350 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 2.8 total cpu time spent up to now is 69.9 secs total energy = -936.88640503 Ry Harris-Foulkes estimate = -936.90693520 Ry estimated scf accuracy < 0.05451271 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 7.0 total cpu time spent up to now is 87.8 secs total energy = -936.90955117 Ry Harris-Foulkes estimate = -936.91232641 Ry estimated scf accuracy < 0.00717304 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 3.3 total cpu time spent up to now is 98.5 secs total energy = -936.91020042 Ry Harris-Foulkes estimate = -936.91066354 Ry estimated scf accuracy < 0.00194509 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 4.3 total cpu time spent up to now is 109.4 secs total energy = -936.91046297 Ry Harris-Foulkes estimate = -936.91048295 Ry estimated scf accuracy < 0.00009403 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 6.1 total cpu time spent up to now is 125.7 secs total energy = -936.91050817 Ry Harris-Foulkes estimate = -936.91051772 Ry estimated scf accuracy < 0.00002335 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.1 total cpu time spent up to now is 135.3 secs total energy = -936.91051206 Ry Harris-Foulkes estimate = -936.91051326 Ry estimated scf accuracy < 0.00000576 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 4.7 total cpu time spent up to now is 145.8 secs total energy = -936.91051296 Ry Harris-Foulkes estimate = -936.91051300 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 5.6 total cpu time spent up to now is 163.0 secs total energy = -936.91051307 Ry Harris-Foulkes estimate = -936.91051308 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 3.4 total cpu time spent up to now is 172.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15445 PWs) bands (ev): -6.3858 -6.3858 -6.3845 -6.3845 -6.3782 -6.3782 -6.3728 -6.3728 -6.3670 -6.3670 -6.3648 -6.3648 -6.3575 -6.3575 -6.3548 -6.3548 -6.3465 -6.3465 -6.3464 -6.3464 -6.3364 -6.3364 -6.3317 -6.3317 -3.8835 -3.8835 -3.8802 -3.8802 -3.8774 -3.8774 -3.8771 -3.8771 -3.8717 -3.8717 -3.8650 -3.8650 -3.8565 -3.8565 -3.8416 -3.8416 -3.8334 -3.8334 -3.8268 -3.8268 -3.8164 -3.8164 -3.8107 -3.8107 -3.8007 -3.8007 -3.7961 -3.7961 -3.7927 -3.7927 -3.7893 -3.7893 -3.7771 -3.7771 -3.7754 -3.7754 -0.3594 -0.3594 1.6196 1.6196 1.8852 1.8852 2.3042 2.3042 2.3069 2.3069 2.9592 2.9592 2.9730 2.9730 3.2696 3.2696 6.2907 6.2907 6.8649 6.8649 6.9620 6.9620 6.9832 6.9832 7.4848 7.4848 7.9772 7.9772 8.1739 8.1739 8.1746 8.1746 8.3809 8.3809 8.6877 8.6877 8.7555 8.7555 8.8958 8.8958 9.0239 9.0239 9.0848 9.0848 9.1229 9.1229 9.1266 9.1266 10.1802 10.1802 10.4284 10.4284 10.4328 10.4328 10.5224 10.5224 10.5342 10.5342 10.5468 10.5468 10.7443 10.7443 10.7584 10.7584 10.7895 10.7895 10.8367 10.8367 10.8717 10.8717 11.0600 11.0600 11.1376 11.1376 11.3148 11.3148 12.4961 12.4961 12.6154 12.6154 12.6730 12.6730 13.2238 13.2238 13.2519 13.2519 13.3705 13.3705 13.4252 13.4252 13.5228 13.5228 13.5422 13.5422 13.5540 13.5540 13.6626 13.6626 13.6658 13.6658 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 k = 0.0000 0.0000 0.3606 ( 15391 PWs) bands (ev): -6.3854 -6.3854 -6.3820 -6.3820 -6.3778 -6.3778 -6.3723 -6.3723 -6.3714 -6.3714 -6.3676 -6.3676 -6.3570 -6.3570 -6.3496 -6.3496 -6.3459 -6.3459 -6.3446 -6.3446 -6.3370 -6.3370 -6.3357 -6.3357 -3.8825 -3.8825 -3.8822 -3.8822 -3.8751 -3.8751 -3.8748 -3.8748 -3.8665 -3.8665 -3.8654 -3.8654 -3.8546 -3.8546 -3.8392 -3.8392 -3.8388 -3.8388 -3.8257 -3.8257 -3.8229 -3.8229 -3.8215 -3.8215 -3.8093 -3.8093 -3.7913 -3.7913 -3.7897 -3.7897 -3.7779 -3.7779 -3.7775 -3.7775 -3.7772 -3.7772 -0.1281 -0.1281 1.3728 1.3728 1.8250 1.8250 2.4603 2.4603 2.4614 2.4614 2.9733 2.9733 2.9841 2.9841 3.0228 3.0228 6.4988 6.4988 6.5990 6.5990 6.9184 6.9184 7.2665 7.2665 7.3402 7.3402 7.5121 7.5121 7.9354 7.9354 8.5727 8.5727 8.6839 8.6839 8.8116 8.8116 8.8467 8.8467 8.9965 8.9965 9.2393 9.2393 9.3534 9.3534 9.4839 9.4839 9.5194 9.5194 9.6578 9.6578 10.0836 10.0836 10.1058 10.1058 10.2503 10.2503 10.4485 10.4485 10.6913 10.6913 10.7225 10.7225 10.7230 10.7230 10.8097 10.8097 10.8919 10.8919 11.1487 11.1487 11.2246 11.2246 11.4052 11.4052 11.4452 11.4452 12.2906 12.2906 12.3831 12.3831 12.4950 12.4950 13.2167 13.2167 13.2195 13.2195 13.2274 13.2274 13.2730 13.2730 13.2946 13.2946 13.4248 13.4249 13.4355 13.4355 13.5768 13.5768 13.5782 13.5782 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 k = 0.0000 0.0000-0.7211 ( 15494 PWs) bands (ev): -6.3808 -6.3808 -6.3808 -6.3808 -6.3756 -6.3756 -6.3756 -6.3756 -6.3741 -6.3741 -6.3741 -6.3741 -6.3488 -6.3488 -6.3488 -6.3488 -6.3427 -6.3427 -6.3427 -6.3427 -6.3415 -6.3415 -6.3415 -6.3415 -3.8772 -3.8772 -3.8772 -3.8772 -3.8695 -3.8695 -3.8695 -3.8695 -3.8670 -3.8670 -3.8670 -3.8670 -3.8479 -3.8479 -3.8479 -3.8479 -3.8421 -3.8421 -3.8421 -3.8421 -3.8344 -3.8344 -3.8344 -3.8344 -3.7899 -3.7899 -3.7899 -3.7899 -3.7804 -3.7804 -3.7804 -3.7804 -3.7783 -3.7783 -3.7783 -3.7783 0.5137 0.5137 0.5137 0.5137 2.3804 2.3804 2.3804 2.3804 2.7995 2.7995 2.7995 2.7995 2.8034 2.8034 2.8034 2.8034 6.5667 6.5667 6.5667 6.5667 6.6736 6.6736 6.6736 6.6736 8.1337 8.1337 8.1337 8.1337 8.3381 8.3381 8.3381 8.3381 8.7404 8.7404 8.7404 8.7404 8.7634 8.7634 8.7634 8.7634 9.2615 9.2615 9.2615 9.2615 9.8018 9.8018 9.8018 9.8018 9.8967 9.8967 9.8967 9.8967 9.9697 9.9697 9.9697 9.9697 10.3229 10.3229 10.3229 10.3229 10.6550 10.6550 10.6550 10.6550 11.0803 11.0803 11.0803 11.0803 11.0881 11.0881 11.0881 11.0881 11.8012 11.8012 11.8012 11.8012 12.6581 12.6581 12.6581 12.6581 12.6976 12.6976 12.6976 12.6976 12.8628 12.8628 12.8628 12.8628 13.3193 13.3193 13.3193 13.3193 13.3404 13.3404 13.3404 13.3404 13.4032 13.4032 13.4032 13.4032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -6.3834 -6.3834 -6.3828 -6.3828 -6.3793 -6.3793 -6.3709 -6.3709 -6.3677 -6.3677 -6.3659 -6.3659 -6.3597 -6.3597 -6.3546 -6.3546 -6.3465 -6.3465 -6.3445 -6.3445 -6.3380 -6.3380 -6.3326 -6.3326 -3.8806 -3.8806 -3.8798 -3.8798 -3.8774 -3.8774 -3.8745 -3.8745 -3.8682 -3.8682 -3.8673 -3.8673 -3.8516 -3.8516 -3.8439 -3.8439 -3.8320 -3.8320 -3.8242 -3.8242 -3.8195 -3.8195 -3.8132 -3.8132 -3.8051 -3.8051 -3.7939 -3.7939 -3.7926 -3.7926 -3.7887 -3.7887 -3.7811 -3.7811 -3.7756 -3.7756 -0.2749 -0.2749 1.5214 1.5214 1.8813 1.8813 2.0744 2.0744 2.1870 2.1870 3.0534 3.0534 3.0887 3.0887 3.3708 3.3708 5.9450 5.9450 6.9594 6.9594 7.1018 7.1018 7.2583 7.2583 7.6334 7.6334 8.0475 8.0475 8.1785 8.1785 8.2713 8.2713 8.3409 8.3409 8.5801 8.5801 8.9250 8.9250 8.9620 8.9620 9.1577 9.1577 9.1970 9.1970 9.4052 9.4052 9.4714 9.4714 9.9112 9.9112 10.0231 10.0231 10.1951 10.1951 10.2732 10.2732 10.3953 10.3953 10.4861 10.4861 10.6131 10.6131 10.6805 10.6805 10.7513 10.7513 10.9912 10.9912 11.0567 11.0567 11.1159 11.1159 11.2202 11.2202 11.8457 11.8457 12.1375 12.1375 12.2138 12.2138 12.4786 12.4786 12.5703 12.5703 12.8056 12.8056 13.0358 13.0358 13.1836 13.1836 13.3402 13.3402 13.3691 13.3691 13.5242 13.5242 13.5501 13.5501 13.7343 13.7343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606 ( 15416 PWs) bands (ev): -6.3841 -6.3841 -6.3815 -6.3815 -6.3787 -6.3787 -6.3726 -6.3726 -6.3699 -6.3699 -6.3693 -6.3693 -6.3558 -6.3558 -6.3511 -6.3511 -6.3457 -6.3457 -6.3432 -6.3432 -6.3389 -6.3389 -6.3353 -6.3353 -3.8836 -3.8836 -3.8781 -3.8781 -3.8760 -3.8760 -3.8720 -3.8720 -3.8681 -3.8681 -3.8619 -3.8619 -3.8554 -3.8554 -3.8470 -3.8470 -3.8376 -3.8376 -3.8256 -3.8256 -3.8229 -3.8229 -3.8202 -3.8202 -3.8037 -3.8037 -3.7942 -3.7942 -3.7878 -3.7878 -3.7811 -3.7811 -3.7780 -3.7780 -3.7764 -3.7764 -0.0548 -0.0548 1.3861 1.3861 1.7577 1.7577 2.2572 2.2572 2.3530 2.3530 3.0041 3.0041 3.0260 3.0260 3.0933 3.0933 6.5389 6.5389 6.7705 6.7705 6.9200 6.9200 7.2271 7.2271 7.5658 7.5658 7.8768 7.8768 8.0223 8.0223 8.1416 8.1416 8.5147 8.5147 8.6982 8.6982 8.9359 8.9359 9.1186 9.1186 9.2695 9.2695 9.3819 9.3819 9.4640 9.4640 9.6514 9.6514 9.7785 9.7785 9.9239 9.9239 10.1528 10.1528 10.2372 10.2372 10.3609 10.3609 10.5070 10.5070 10.6672 10.6672 10.8163 10.8163 10.8799 10.8799 10.9334 10.9334 11.3032 11.3032 11.4682 11.4682 11.4780 11.4780 11.6017 11.6017 12.0212 12.0212 12.3060 12.3060 12.4186 12.4186 12.5235 12.5235 12.5860 12.5860 12.9997 12.9997 13.0418 13.0418 13.2394 13.2394 13.3106 13.3106 13.3777 13.3777 13.5292 13.5292 13.6422 13.6422 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 0.9999 0.9999 0.9999 0.9999 0.4842 0.4842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7211 ( 15398 PWs) bands (ev): -6.3809 -6.3809 -6.3807 -6.3807 -6.3776 -6.3776 -6.3770 -6.3770 -6.3731 -6.3731 -6.3728 -6.3728 -6.3477 -6.3477 -6.3477 -6.3477 -6.3437 -6.3437 -6.3430 -6.3430 -6.3413 -6.3413 -6.3407 -6.3407 -3.8763 -3.8763 -3.8748 -3.8748 -3.8723 -3.8723 -3.8711 -3.8711 -3.8672 -3.8672 -3.8669 -3.8669 -3.8523 -3.8523 -3.8515 -3.8515 -3.8409 -3.8409 -3.8406 -3.8406 -3.8321 -3.8321 -3.8317 -3.8317 -3.7865 -3.7865 -3.7865 -3.7865 -3.7822 -3.7822 -3.7819 -3.7819 -3.7777 -3.7777 -3.7776 -3.7776 0.5587 0.5587 0.5587 0.5587 2.3828 2.3828 2.3832 2.3832 2.6885 2.6885 2.6913 2.6913 2.7371 2.7371 2.7398 2.7398 6.6272 6.6272 6.6490 6.6490 7.1602 7.1602 7.2013 7.2013 8.0033 8.0033 8.0064 8.0064 8.2851 8.2851 8.3325 8.3325 8.4070 8.4070 8.4729 8.4729 8.6649 8.6649 8.7525 8.7525 9.1663 9.1663 9.2690 9.2690 9.3723 9.3723 9.4746 9.4746 9.8507 9.8507 9.8973 9.8973 10.0677 10.0677 10.0706 10.0706 10.5734 10.5734 10.6302 10.6302 10.9386 10.9386 10.9979 10.9979 11.1060 11.1060 11.1104 11.1104 11.2749 11.2749 11.2780 11.2780 11.8849 11.8849 11.8931 11.8931 12.4096 12.4096 12.4319 12.4319 12.4875 12.4875 12.5011 12.5011 12.9286 12.9286 12.9500 12.9500 13.0434 13.0434 13.0438 13.0438 13.1787 13.1787 13.2058 13.2058 13.3418 13.3419 13.3645 13.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15408 PWs) bands (ev): -6.3836 -6.3836 -6.3817 -6.3817 -6.3781 -6.3781 -6.3716 -6.3716 -6.3689 -6.3689 -6.3641 -6.3641 -6.3617 -6.3617 -6.3499 -6.3499 -6.3498 -6.3498 -6.3446 -6.3446 -6.3360 -6.3360 -6.3354 -6.3354 -3.8813 -3.8813 -3.8809 -3.8809 -3.8732 -3.8732 -3.8731 -3.8731 -3.8705 -3.8705 -3.8650 -3.8650 -3.8524 -3.8524 -3.8371 -3.8371 -3.8351 -3.8351 -3.8269 -3.8269 -3.8186 -3.8186 -3.8104 -3.8104 -3.8068 -3.8068 -3.7974 -3.7974 -3.7926 -3.7926 -3.7875 -3.7875 -3.7834 -3.7834 -3.7757 -3.7757 -0.2293 -0.2293 1.6514 1.6514 1.6580 1.6580 1.8794 1.8794 2.2696 2.2696 3.0405 3.0405 3.3025 3.3025 3.3108 3.3108 5.8167 5.8167 6.9562 6.9562 6.9738 6.9738 7.8186 7.8186 7.8380 7.8380 7.9495 7.9495 8.1217 8.1217 8.2788 8.2788 8.3232 8.3232 8.6099 8.6099 8.6366 8.6366 9.1340 9.1340 9.2754 9.2754 9.3470 9.3470 9.4728 9.4728 9.6242 9.6242 9.6317 9.6317 9.8040 9.8040 10.0154 10.0154 10.2727 10.2727 10.3586 10.3586 10.4420 10.4420 10.5823 10.5823 10.7734 10.7734 10.8405 10.8405 10.9031 10.9031 11.0315 11.0315 11.6520 11.6520 11.6624 11.6624 11.6759 11.6759 11.8082 11.8082 12.0818 12.0818 12.1551 12.1551 12.2722 12.2722 12.4885 12.4885 13.2591 13.2591 13.3800 13.3800 13.4375 13.4375 13.4401 13.4401 13.4639 13.4639 13.4728 13.4728 13.4813 13.4813 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 0.0227 0.0227 0.0107 0.0107 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606 ( 15387 PWs) bands (ev): -6.3832 -6.3832 -6.3828 -6.3828 -6.3772 -6.3772 -6.3734 -6.3734 -6.3713 -6.3713 -6.3679 -6.3679 -6.3562 -6.3562 -6.3478 -6.3478 -6.3475 -6.3475 -6.3441 -6.3441 -6.3372 -6.3372 -6.3370 -6.3370 -3.8836 -3.8836 -3.8764 -3.8764 -3.8752 -3.8752 -3.8734 -3.8734 -3.8684 -3.8684 -3.8603 -3.8603 -3.8580 -3.8580 -3.8447 -3.8447 -3.8385 -3.8385 -3.8251 -3.8251 -3.8247 -3.8247 -3.8187 -3.8187 -3.7997 -3.7997 -3.7974 -3.7974 -3.7871 -3.7871 -3.7818 -3.7818 -3.7782 -3.7782 -3.7771 -3.7771 -0.0157 -0.0157 1.3926 1.3926 1.8856 1.8856 1.8915 1.8915 2.4139 2.4139 2.9945 2.9945 3.0931 3.0931 3.0988 3.0988 6.5833 6.5833 6.7665 6.7665 6.8403 6.8403 7.6037 7.6037 7.7651 7.7651 7.8921 7.8921 8.0286 8.0286 8.0352 8.0352 8.3183 8.3183 8.4686 8.4686 8.9525 8.9525 9.1463 9.1463 9.2484 9.2484 9.3432 9.3432 9.5681 9.5681 9.7064 9.7064 9.8801 9.8801 9.9506 9.9506 10.0858 10.0858 10.2533 10.2533 10.2861 10.2861 10.3952 10.3952 10.4888 10.4888 10.8738 10.8738 11.2226 11.2226 11.2701 11.2701 11.3503 11.3503 11.5132 11.5132 11.5138 11.5138 11.6469 11.6469 11.9388 11.9388 12.0577 12.0577 12.3165 12.3165 12.3221 12.3221 12.4998 12.4998 12.6294 12.6294 13.0200 13.0200 13.0257 13.0257 13.3803 13.3803 13.4957 13.4957 13.5477 13.5477 13.7247 13.7249 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 0.9984 0.9984 0.9983 0.9983 0.0326 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7211 ( 15426 PWs) bands (ev): -6.3803 -6.3803 -6.3803 -6.3803 -6.3787 -6.3787 -6.3787 -6.3787 -6.3723 -6.3723 -6.3723 -6.3723 -6.3481 -6.3481 -6.3481 -6.3481 -6.3419 -6.3419 -6.3419 -6.3419 -6.3418 -6.3418 -6.3418 -6.3418 -3.8744 -3.8744 -3.8744 -3.8744 -3.8705 -3.8705 -3.8705 -3.8705 -3.8704 -3.8704 -3.8704 -3.8704 -3.8533 -3.8533 -3.8533 -3.8533 -3.8397 -3.8397 -3.8397 -3.8397 -3.8308 -3.8308 -3.8308 -3.8308 -3.7854 -3.7854 -3.7854 -3.7854 -3.7820 -3.7820 -3.7820 -3.7820 -3.7780 -3.7780 -3.7780 -3.7780 0.5818 0.5818 0.5818 0.5818 2.4876 2.4876 2.4876 2.4876 2.4921 2.4921 2.4921 2.4921 2.7430 2.7430 2.7430 2.7430 6.9941 6.9941 6.9941 6.9941 7.0989 7.0989 7.0989 7.0989 8.0069 8.0069 8.0069 8.0069 8.2600 8.2600 8.2600 8.2600 8.4076 8.4076 8.4076 8.4076 8.4407 8.4407 8.4407 8.4407 9.2927 9.2927 9.2927 9.2927 9.3395 9.3395 9.3395 9.3395 9.6917 9.6917 9.6917 9.6917 10.5146 10.5146 10.5146 10.5146 10.6345 10.6345 10.6345 10.6345 11.0268 11.0268 11.0268 11.0268 11.2748 11.2748 11.2748 11.2748 11.3537 11.3537 11.3537 11.3537 11.3900 11.3900 11.3900 11.3900 12.7055 12.7055 12.7055 12.7055 12.8552 12.8552 12.8552 12.8552 12.8642 12.8642 12.8642 12.8642 12.9059 12.9059 12.9059 12.9059 12.9899 12.9899 12.9899 12.9899 13.0193 13.0193 13.0193 13.0193 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 the Fermi energy is 11.6008 ev ! total energy = -936.91051308 Ry Harris-Foulkes estimate = -936.91051308 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.67020392 Ry hartree contribution = 205.83403944 Ry xc contribution = -268.76104145 Ry ewald contribution = -662.31278535 Ry smearing contrib. (-TS) = -0.00052181 Ry convergence has been achieved in 12 iterations Writing output data file Zr5PPb3.save init_run : 5.54s CPU 5.68s WALL ( 1 calls) electrons : 162.70s CPU 163.80s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.22s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 145.00s CPU 145.92s WALL ( 13 calls) sum_band : 16.02s CPU 16.16s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.52s CPU 1.56s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 243 calls) cegterg : 142.20s CPU 143.06s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.22s WALL ( 117 calls) addusdens : 0.68s CPU 0.70s WALL ( 13 calls) Called by *egterg: h_psi : 83.15s CPU 83.82s WALL ( 638 calls) s_psi : 6.70s CPU 6.71s WALL ( 638 calls) g_psi : 0.07s CPU 0.10s WALL ( 512 calls) cdiaghg : 42.14s CPU 42.16s WALL ( 620 calls) cegterg:over : 5.96s CPU 5.96s WALL ( 512 calls) cegterg:upda : 4.16s CPU 4.25s WALL ( 512 calls) cegterg:last : 1.56s CPU 1.60s WALL ( 123 calls) cdiaghg:chol : 1.78s CPU 1.77s WALL ( 620 calls) cdiaghg:inve : 1.54s CPU 1.53s WALL ( 620 calls) cdiaghg:para : 3.16s CPU 3.13s WALL ( 1240 calls) Called by h_psi: h_psi:vloc : 69.92s CPU 70.63s WALL ( 638 calls) h_psi:vnl : 13.08s CPU 13.06s WALL ( 638 calls) add_vuspsi : 6.52s CPU 6.50s WALL ( 638 calls) General routines calbec : 8.65s CPU 8.67s WALL ( 755 calls) fft : 0.27s CPU 0.25s WALL ( 397 calls) ffts : 0.05s CPU 0.06s WALL ( 104 calls) fftw : 79.28s CPU 80.11s WALL ( 264248 calls) interpolate : 0.14s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 51.85s CPU 52.30s WALL ( 264749 calls) PWSCF : 2m55.64s CPU 2m59.86s WALL This run was terminated on: 9: 6:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=