Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 105 29 3892 3552 519 Max 113 106 30 3895 3574 521 Sum 4033 3805 1045 140117 128163 18747 bravais-lattice index = 14 lattice parameter (alat) = 16.6052 a.u. unit-cell volume = 2683.1391 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 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)= 16.605211 celldm(2)= 1.000000 celldm(3)= 0.676674 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 0.676674 ) 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 1.477817 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 ) ( 0.3383369 ) 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 0.3694543), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7389085), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3694543), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7389085), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3694543), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7389085), 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: 140117 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 128163 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.20 Mb ( 924, 156) NL pseudopotentials 3.05 Mb ( 462, 432) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3894) G-vector shells 0.01 Mb ( 1816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.80 Mb ( 924, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 2.06 Mb ( 432, 2, 156) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 129.96765, renormalised to 130.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 71.7 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 = 5.04E-04, avg # of iterations = 2.2 total cpu time spent up to now is 27.6 secs total energy = -918.38657148 Ry Harris-Foulkes estimate = -918.90259651 Ry estimated scf accuracy < 0.69280667 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 4.1 total cpu time spent up to now is 43.0 secs total energy = -918.46134483 Ry Harris-Foulkes estimate = -918.94266602 Ry estimated scf accuracy < 1.01997225 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.7 secs total energy = -918.67504838 Ry Harris-Foulkes estimate = -918.69237456 Ry estimated scf accuracy < 0.03352964 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 7.6 total cpu time spent up to now is 74.9 secs total energy = -918.67845134 Ry Harris-Foulkes estimate = -918.70262329 Ry estimated scf accuracy < 0.07112040 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 6.1 total cpu time spent up to now is 90.3 secs total energy = -918.68918665 Ry Harris-Foulkes estimate = -918.70080824 Ry estimated scf accuracy < 0.05778388 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 3.2 total cpu time spent up to now is 99.8 secs total energy = -918.69290734 Ry Harris-Foulkes estimate = -918.69358196 Ry estimated scf accuracy < 0.00287658 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 8.6 total cpu time spent up to now is 120.7 secs total energy = -918.69411486 Ry Harris-Foulkes estimate = -918.69420035 Ry estimated scf accuracy < 0.00072527 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-07, avg # of iterations = 1.3 total cpu time spent up to now is 128.9 secs total energy = -918.69407088 Ry Harris-Foulkes estimate = -918.69413574 Ry estimated scf accuracy < 0.00034144 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 4.0 total cpu time spent up to now is 139.0 secs total energy = -918.69411234 Ry Harris-Foulkes estimate = -918.69411297 Ry estimated scf accuracy < 0.00000180 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 7.4 total cpu time spent up to now is 158.4 secs total energy = -918.69411713 Ry Harris-Foulkes estimate = -918.69411795 Ry estimated scf accuracy < 0.00000395 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.3 total cpu time spent up to now is 168.4 secs total energy = -918.69411731 Ry Harris-Foulkes estimate = -918.69411741 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 5.1 total cpu time spent up to now is 181.0 secs total energy = -918.69411741 Ry Harris-Foulkes estimate = -918.69411742 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 2.1 total cpu time spent up to now is 189.8 secs total energy = -918.69411741 Ry Harris-Foulkes estimate = -918.69411741 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 200.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16147 PWs) bands (ev): -7.0892 -7.0892 -7.0852 -7.0852 -7.0809 -7.0809 -7.0776 -7.0776 -7.0705 -7.0705 -7.0685 -7.0685 -7.0675 -7.0675 -7.0668 -7.0668 -7.0613 -7.0613 -7.0576 -7.0576 -7.0532 -7.0532 -7.0485 -7.0485 -4.5802 -4.5802 -4.5771 -4.5771 -4.5754 -4.5754 -4.5746 -4.5746 -4.5723 -4.5723 -4.5633 -4.5633 -4.5460 -4.5460 -4.5393 -4.5393 -4.5363 -4.5363 -4.5315 -4.5315 -4.5178 -4.5178 -4.5166 -4.5166 -4.5110 -4.5110 -4.5102 -4.5102 -4.5035 -4.5035 -4.4957 -4.4957 -4.4805 -4.4805 -4.4799 -4.4799 0.4471 0.4471 1.6544 1.6544 1.6570 1.6570 2.4066 2.4066 2.4154 2.4154 2.7434 2.7434 4.4052 4.4052 6.2691 6.2691 6.7889 6.7889 6.9352 6.9352 7.0047 7.0047 7.2489 7.2489 7.3828 7.3828 7.8600 7.8600 8.0414 8.0414 8.0849 8.0849 8.1240 8.1240 8.4188 8.4188 8.5165 8.5165 8.5552 8.5552 8.7212 8.7212 8.8584 8.8584 9.1439 9.1439 9.2678 9.2678 9.7488 9.7488 9.8137 9.8137 9.8156 9.8156 9.8157 9.8157 9.8434 9.8434 10.0546 10.0546 10.1840 10.1840 10.1924 10.1924 10.2480 10.2480 10.2486 10.2486 10.2708 10.2708 10.7542 10.7542 10.8128 10.8128 11.3482 11.3482 11.7952 11.7952 11.8632 11.8632 12.2168 12.2168 12.6517 12.6517 12.7022 12.7022 12.7193 12.7193 12.7218 12.7218 12.7947 12.7947 12.9611 12.9612 12.9886 12.9888 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 0.9997 0.9997 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3695 ( 16009 PWs) bands (ev): -7.0863 -7.0863 -7.0854 -7.0854 -7.0809 -7.0809 -7.0753 -7.0753 -7.0737 -7.0737 -7.0705 -7.0705 -7.0701 -7.0701 -7.0634 -7.0634 -7.0597 -7.0597 -7.0560 -7.0560 -7.0535 -7.0535 -7.0518 -7.0518 -4.5801 -4.5801 -4.5782 -4.5782 -4.5727 -4.5727 -4.5723 -4.5723 -4.5647 -4.5647 -4.5639 -4.5639 -4.5474 -4.5474 -4.5381 -4.5381 -4.5366 -4.5366 -4.5333 -4.5333 -4.5264 -4.5264 -4.5264 -4.5264 -4.5135 -4.5135 -4.5020 -4.5020 -4.5009 -4.5009 -4.4866 -4.4866 -4.4847 -4.4847 -4.4846 -4.4846 0.7150 0.7150 1.8142 1.8142 1.8156 1.8156 2.3156 2.3156 2.3914 2.3914 2.3981 2.3981 4.5983 4.5983 6.0596 6.0596 6.4473 6.4473 6.5909 6.5909 6.6441 6.6441 7.1811 7.1811 7.2355 7.2355 7.6152 7.6152 8.2025 8.2025 8.2734 8.2734 8.5293 8.5293 8.5598 8.5598 8.6709 8.6709 8.9090 8.9090 8.9990 8.9990 9.0003 9.0003 9.1120 9.1120 9.2193 9.2193 9.2273 9.2273 9.7983 9.7983 9.8424 9.8424 10.0225 10.0225 10.1476 10.1476 10.2949 10.2949 10.3075 10.3075 10.3397 10.3397 10.3674 10.3674 10.4420 10.4420 10.6272 10.6272 10.8244 10.8244 10.8732 10.8732 10.8843 10.8843 11.7117 11.7117 11.7902 11.7902 12.5028 12.5028 12.5298 12.5298 12.5409 12.5409 12.6209 12.6209 12.6623 12.6623 12.6741 12.6741 12.7711 12.7711 12.7836 12.7836 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 0.9522 0.9522 0.3551 0.3551 0.1960 0.1959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7389 ( 15986 PWs) bands (ev): -7.0821 -7.0821 -7.0821 -7.0821 -7.0788 -7.0788 -7.0788 -7.0788 -7.0775 -7.0775 -7.0775 -7.0775 -7.0622 -7.0622 -7.0622 -7.0622 -7.0569 -7.0569 -7.0569 -7.0569 -7.0560 -7.0560 -7.0560 -7.0560 -4.5725 -4.5725 -4.5725 -4.5725 -4.5669 -4.5669 -4.5669 -4.5669 -4.5645 -4.5645 -4.5645 -4.5645 -4.5484 -4.5484 -4.5484 -4.5484 -4.5429 -4.5429 -4.5429 -4.5429 -4.5353 -4.5353 -4.5353 -4.5353 -4.4970 -4.4970 -4.4970 -4.4970 -4.4912 -4.4912 -4.4912 -4.4912 -4.4883 -4.4883 -4.4883 -4.4883 1.4393 1.4393 1.4393 1.4393 2.1714 2.1714 2.1714 2.1714 2.1735 2.1735 2.1735 2.1735 5.1632 5.1632 5.1632 5.1632 6.5014 6.5014 6.5014 6.5014 6.7038 6.7038 6.7038 6.7038 7.4915 7.4915 7.4915 7.4915 8.0414 8.0414 8.0414 8.0414 8.6168 8.6168 8.6168 8.6168 8.6431 8.6431 8.6431 8.6431 9.3015 9.3015 9.3015 9.3015 9.3077 9.3077 9.3077 9.3077 9.5092 9.5092 9.5092 9.5092 10.0653 10.0653 10.0653 10.0653 10.0966 10.0966 10.0966 10.0966 10.6796 10.6796 10.6796 10.6796 10.7103 10.7103 10.7103 10.7103 10.8508 10.8508 10.8508 10.8508 11.1634 11.1634 11.1634 11.1634 12.2293 12.2293 12.2293 12.2293 12.2621 12.2621 12.2621 12.2621 12.5363 12.5363 12.5363 12.5363 12.6158 12.6158 12.6158 12.6158 12.8274 12.8274 12.8274 12.8274 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 0.7402 0.7402 0.7402 0.7402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16042 PWs) bands (ev): -7.0866 -7.0866 -7.0833 -7.0833 -7.0815 -7.0815 -7.0755 -7.0755 -7.0723 -7.0723 -7.0713 -7.0713 -7.0696 -7.0696 -7.0650 -7.0650 -7.0610 -7.0610 -7.0575 -7.0575 -7.0536 -7.0536 -7.0491 -7.0491 -4.5784 -4.5784 -4.5773 -4.5773 -4.5735 -4.5735 -4.5731 -4.5731 -4.5679 -4.5679 -4.5661 -4.5661 -4.5428 -4.5428 -4.5399 -4.5399 -4.5373 -4.5373 -4.5273 -4.5273 -4.5230 -4.5230 -4.5205 -4.5205 -4.5158 -4.5158 -4.5075 -4.5075 -4.5046 -4.5046 -4.4921 -4.4921 -4.4837 -4.4837 -4.4795 -4.4795 0.7047 0.7047 1.3317 1.3317 1.5674 1.5674 2.2866 2.2866 2.4992 2.4992 2.7808 2.7808 4.4093 4.4093 6.4782 6.4782 6.7671 6.7671 6.8484 6.8484 7.1908 7.1908 7.4052 7.4052 7.4746 7.4746 7.6747 7.6747 7.8431 7.8431 8.0643 8.0643 8.3337 8.3337 8.3716 8.3716 8.6163 8.6163 8.7168 8.7168 8.9214 8.9214 9.1023 9.1023 9.2711 9.2711 9.4408 9.4408 9.4837 9.4837 9.6046 9.6046 9.7289 9.7289 9.8041 9.8041 9.8619 9.8619 9.9103 9.9103 9.9526 9.9526 10.1562 10.1562 10.1893 10.1893 10.2854 10.2854 10.4661 10.4661 10.5329 10.5329 10.9715 10.9715 11.4245 11.4245 11.6139 11.6139 11.6447 11.6447 12.0129 12.0129 12.2850 12.2850 12.4794 12.4794 12.5060 12.5060 12.6441 12.6441 12.7653 12.7653 12.7964 12.7964 12.9086 12.9086 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3695 ( 16014 PWs) bands (ev): -7.0861 -7.0861 -7.0834 -7.0834 -7.0814 -7.0814 -7.0761 -7.0761 -7.0740 -7.0740 -7.0723 -7.0723 -7.0674 -7.0674 -7.0640 -7.0640 -7.0600 -7.0600 -7.0566 -7.0566 -7.0542 -7.0542 -7.0511 -7.0511 -4.5798 -4.5798 -4.5770 -4.5770 -4.5733 -4.5733 -4.5700 -4.5700 -4.5663 -4.5663 -4.5609 -4.5609 -4.5487 -4.5487 -4.5432 -4.5432 -4.5362 -4.5362 -4.5318 -4.5318 -4.5277 -4.5277 -4.5263 -4.5263 -4.5105 -4.5105 -4.5044 -4.5044 -4.4984 -4.4984 -4.4870 -4.4870 -4.4855 -4.4855 -4.4848 -4.4848 0.9591 0.9591 1.5331 1.5331 1.7280 1.7280 2.2982 2.2982 2.3675 2.3675 2.4757 2.4757 4.4522 4.4522 5.7622 5.7622 6.5464 6.5464 6.6218 6.6218 7.0028 7.0028 7.2255 7.2255 7.7111 7.7111 7.8716 7.8716 8.0833 8.0833 8.2136 8.2136 8.4218 8.4218 8.6191 8.6191 8.6793 8.6793 8.7405 8.7405 8.9755 8.9755 9.0767 9.0767 9.2305 9.2305 9.3633 9.3633 9.4441 9.4441 9.5176 9.5176 9.8211 9.8211 9.8346 9.8346 9.9546 9.9546 10.2162 10.2162 10.2946 10.2946 10.3449 10.3449 10.3573 10.3573 10.6789 10.6789 10.7124 10.7124 10.9127 10.9127 10.9861 10.9861 11.2278 11.2278 11.4315 11.4315 11.7508 11.7508 11.9124 11.9124 12.2190 12.2190 12.3790 12.3790 12.4191 12.4191 12.4374 12.4374 12.6410 12.6410 12.6592 12.6592 12.9057 12.9057 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 0.0293 0.0293 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 k = 0.0000 0.3849-0.7389 ( 16018 PWs) bands (ev): -7.0825 -7.0825 -7.0825 -7.0825 -7.0799 -7.0799 -7.0799 -7.0799 -7.0769 -7.0769 -7.0769 -7.0769 -7.0608 -7.0608 -7.0607 -7.0607 -7.0581 -7.0581 -7.0570 -7.0570 -7.0564 -7.0564 -7.0554 -7.0554 -4.5719 -4.5719 -4.5705 -4.5705 -4.5696 -4.5696 -4.5686 -4.5686 -4.5652 -4.5652 -4.5650 -4.5650 -4.5507 -4.5507 -4.5504 -4.5504 -4.5424 -4.5424 -4.5416 -4.5416 -4.5342 -4.5342 -4.5336 -4.5336 -4.4950 -4.4950 -4.4950 -4.4950 -4.4920 -4.4920 -4.4916 -4.4916 -4.4880 -4.4880 -4.4878 -4.4878 1.6297 1.6297 1.6298 1.6298 2.0118 2.0118 2.0133 2.0133 2.1146 2.1146 2.1159 2.1159 4.8499 4.8499 4.8511 4.8511 6.4861 6.4861 6.5082 6.5082 7.2134 7.2134 7.2507 7.2507 7.6376 7.6376 7.6600 7.6600 8.0877 8.0877 8.0994 8.0994 8.4626 8.4626 8.6042 8.6042 8.7737 8.7737 8.7801 8.7801 8.9610 8.9610 9.0346 9.0346 9.2478 9.2478 9.3041 9.3041 9.5351 9.5351 9.5520 9.5520 10.0616 10.0616 10.0810 10.0810 10.2063 10.2063 10.2072 10.2072 10.6487 10.6487 10.6624 10.6624 10.7789 10.7789 10.7815 10.7815 10.9539 10.9539 10.9604 10.9604 11.3730 11.3730 11.3827 11.3827 11.8105 11.8105 11.8582 11.8582 12.0233 12.0233 12.0663 12.0663 12.2699 12.2699 12.3188 12.3188 12.4550 12.4550 12.4634 12.4634 12.5740 12.5740 12.6122 12.6122 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 0.9982 0.9982 0.9979 0.9979 0.0015 0.0015 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16005 PWs) bands (ev): -7.0856 -7.0856 -7.0824 -7.0824 -7.0811 -7.0811 -7.0772 -7.0772 -7.0734 -7.0734 -7.0709 -7.0709 -7.0668 -7.0668 -7.0640 -7.0640 -7.0638 -7.0638 -7.0582 -7.0582 -7.0521 -7.0521 -7.0506 -7.0506 -4.5801 -4.5801 -4.5754 -4.5754 -4.5731 -4.5731 -4.5699 -4.5699 -4.5687 -4.5687 -4.5655 -4.5655 -4.5442 -4.5442 -4.5386 -4.5386 -4.5335 -4.5335 -4.5289 -4.5289 -4.5263 -4.5263 -4.5202 -4.5202 -4.5149 -4.5149 -4.5098 -4.5098 -4.5055 -4.5055 -4.4895 -4.4895 -4.4861 -4.4861 -4.4796 -4.4796 1.0741 1.0741 1.0786 1.0786 1.3510 1.3510 2.1907 2.1907 2.6996 2.6996 2.7062 2.7062 4.4216 4.4216 6.8131 6.8131 6.8260 6.8260 6.8305 6.8305 6.8701 6.8701 7.2588 7.2588 7.4642 7.4642 7.7267 7.7267 7.8297 7.8297 8.1440 8.1440 8.4307 8.4307 8.6354 8.6354 8.7647 8.7647 8.7956 8.7956 8.9422 8.9422 9.1158 9.1158 9.1283 9.1283 9.3954 9.3954 9.4649 9.4649 9.5255 9.5255 9.5390 9.5390 9.8140 9.8140 9.9233 9.9233 9.9809 9.9809 9.9822 9.9822 10.1250 10.1250 10.1522 10.1522 10.1836 10.1836 10.2795 10.2795 11.0817 11.0817 11.0940 11.0940 11.3700 11.3700 11.3950 11.3950 11.7348 11.7348 11.7872 11.7872 11.7915 11.7915 12.5440 12.5440 12.6464 12.6464 12.6647 12.6647 12.8580 12.8584 12.8761 12.8761 12.8895 12.8898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3695 ( 16020 PWs) bands (ev): -7.0849 -7.0849 -7.0847 -7.0847 -7.0803 -7.0803 -7.0767 -7.0767 -7.0746 -7.0746 -7.0726 -7.0726 -7.0649 -7.0649 -7.0627 -7.0627 -7.0625 -7.0625 -7.0580 -7.0580 -7.0529 -7.0529 -7.0517 -7.0517 -4.5796 -4.5796 -4.5766 -4.5766 -4.5734 -4.5734 -4.5692 -4.5692 -4.5674 -4.5674 -4.5590 -4.5590 -4.5508 -4.5508 -4.5418 -4.5418 -4.5374 -4.5374 -4.5308 -4.5308 -4.5296 -4.5296 -4.5256 -4.5256 -4.5082 -4.5082 -4.5065 -4.5065 -4.4971 -4.4971 -4.4876 -4.4876 -4.4863 -4.4863 -4.4845 -4.4845 1.3039 1.3039 1.3078 1.3078 1.5374 1.5374 2.1874 2.1874 2.4884 2.4884 2.4928 2.4928 4.4066 4.4066 5.6558 5.6558 6.6082 6.6082 6.6599 6.6599 7.1149 7.1149 7.2328 7.2328 7.6718 7.6718 8.0087 8.0087 8.1718 8.1718 8.3445 8.3445 8.5457 8.5458 8.6261 8.6261 8.6646 8.6646 8.6947 8.6947 8.9067 8.9067 9.0402 9.0402 9.1300 9.1300 9.4278 9.4278 9.4290 9.4290 9.6142 9.6142 9.8059 9.8059 9.8100 9.8100 10.0150 10.0150 10.0355 10.0355 10.2136 10.2136 10.2605 10.2605 10.6265 10.6265 10.6514 10.6514 10.6846 10.6846 10.9082 10.9082 10.9388 10.9388 11.5604 11.5604 11.6109 11.6109 11.8051 11.8051 11.8578 11.8578 11.9496 11.9496 11.9502 11.9502 12.3879 12.3879 12.3880 12.3880 12.4197 12.4197 12.8184 12.8185 12.8669 12.8670 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 0.0404 0.0404 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7389 ( 16020 PWs) bands (ev): -7.0826 -7.0826 -7.0826 -7.0826 -7.0805 -7.0805 -7.0805 -7.0805 -7.0765 -7.0765 -7.0765 -7.0765 -7.0608 -7.0608 -7.0608 -7.0608 -7.0569 -7.0569 -7.0569 -7.0569 -7.0562 -7.0562 -7.0562 -7.0562 -4.5703 -4.5703 -4.5703 -4.5703 -4.5687 -4.5687 -4.5687 -4.5687 -4.5676 -4.5676 -4.5676 -4.5676 -4.5517 -4.5517 -4.5517 -4.5517 -4.5406 -4.5406 -4.5406 -4.5406 -4.5336 -4.5336 -4.5336 -4.5336 -4.4946 -4.4946 -4.4946 -4.4946 -4.4914 -4.4914 -4.4914 -4.4914 -4.4880 -4.4880 -4.4880 -4.4880 1.8930 1.8930 1.8930 1.8930 1.8960 1.8960 1.8960 1.8960 1.9506 1.9506 1.9506 1.9506 4.7340 4.7340 4.7340 4.7340 6.7835 6.7835 6.7835 6.7835 6.8893 6.8893 6.8893 6.8893 7.9036 7.9036 7.9036 7.9036 8.4391 8.4391 8.4391 8.4391 8.5480 8.5480 8.5480 8.5480 8.7249 8.7249 8.7249 8.7249 8.9085 8.9085 8.9085 8.9085 9.1165 9.1165 9.1165 9.1165 9.4129 9.4129 9.4129 9.4129 10.2288 10.2288 10.2288 10.2288 10.2355 10.2355 10.2355 10.2355 10.6079 10.6079 10.6079 10.6079 10.9481 10.9481 10.9481 10.9481 10.9888 10.9888 10.9888 10.9888 11.1504 11.1504 11.1504 11.1504 12.0865 12.0865 12.0865 12.0865 12.1797 12.1797 12.1797 12.1797 12.1885 12.1885 12.1885 12.1885 12.2560 12.2560 12.2560 12.2560 12.4649 12.4649 12.4649 12.4649 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 0.0022 0.0022 0.0022 0.0022 0.0001 0.0001 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 the Fermi energy is 10.8651 ev ! total energy = -918.69411741 Ry Harris-Foulkes estimate = -918.69411741 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -247.33609135 Ry hartree contribution = 217.68438268 Ry xc contribution = -264.76468268 Ry ewald contribution = -624.27735449 Ry smearing contrib. (-TS) = -0.00037158 Ry convergence has been achieved in 14 iterations Writing output data file Zr5AlPb3.save init_run : 6.04s CPU 6.35s WALL ( 1 calls) electrons : 187.56s CPU 191.36s WALL ( 1 calls) Called by init_run: wfcinit : 5.54s CPU 5.75s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 165.34s CPU 167.23s WALL ( 15 calls) sum_band : 19.70s CPU 20.63s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.11s WALL ( 15 calls) newd : 2.30s CPU 3.32s WALL ( 15 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.56s WALL ( 279 calls) cegterg : 157.22s CPU 159.01s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.38s WALL ( 135 calls) addusdens : 1.14s CPU 2.00s WALL ( 15 calls) Called by *egterg: h_psi : 92.32s CPU 93.03s WALL ( 721 calls) s_psi : 10.12s CPU 10.07s WALL ( 721 calls) g_psi : 0.20s CPU 0.22s WALL ( 577 calls) cdiaghg : 36.08s CPU 36.57s WALL ( 703 calls) cegterg:over : 8.25s CPU 8.21s WALL ( 577 calls) cegterg:upda : 7.65s CPU 7.66s WALL ( 577 calls) cegterg:last : 3.06s CPU 3.05s WALL ( 145 calls) cdiaghg:chol : 2.45s CPU 2.42s WALL ( 703 calls) cdiaghg:inve : 1.76s CPU 1.84s WALL ( 703 calls) cdiaghg:para : 3.41s CPU 3.42s WALL ( 1406 calls) Called by h_psi: h_psi:vloc : 72.71s CPU 73.29s WALL ( 721 calls) h_psi:vnl : 19.02s CPU 19.19s WALL ( 721 calls) add_vuspsi : 9.71s CPU 9.81s WALL ( 721 calls) General routines calbec : 12.46s CPU 12.54s WALL ( 856 calls) fft : 0.32s CPU 0.33s WALL ( 459 calls) ffts : 0.05s CPU 0.06s WALL ( 120 calls) fftw : 80.99s CPU 81.42s WALL ( 284200 calls) interpolate : 0.12s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 22.56s CPU 22.22s WALL ( 284779 calls) PWSCF : 3m18.65s CPU 3m24.68s WALL This run was terminated on: 19:18:43 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=