Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:23 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 128 102 28 4766 3404 498 Max 129 103 29 4769 3419 501 Sum 4615 3679 1027 171601 122791 17973 bravais-lattice index = 14 lattice parameter (alat) = 16.3556 a.u. unit-cell volume = 2570.2381 (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 = 250.0000 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)= 16.355578 celldm(2)= 1.000000 celldm(3)= 0.678336 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 0.678336 ) 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 1.474195 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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 ) ( -0.3391681 ) 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 ) ( 0.3391681 ) 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 ) ( -0.3391681 ) 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 ) ( -0.3391681 ) 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 ) ( 0.3391681 ) 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 ) ( 0.3391681 ) 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 ) ( 0.3391681 ) 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 ) ( -0.3391681 ) 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 ) ( 0.3391681 ) 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 ) ( 0.3391681 ) 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 ) ( -0.3391681 ) 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 ) ( -0.3391681 ) 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 0.3685488), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7370976), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3685488), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7370976), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3685488), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7370976), 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: 171601 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 122791 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.05 Mb ( 860, 156) NL pseudopotentials 2.83 Mb ( 430, 432) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4768) G-vector shells 0.02 Mb ( 2266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.19 Mb ( 860, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 2.06 Mb ( 432, 2, 156) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 129.96727, renormalised to 130.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 70.3 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 = 2.97E-04, avg # of iterations = 2.6 total cpu time spent up to now is 28.7 secs total energy = -1086.24883891 Ry Harris-Foulkes estimate = -1086.53235659 Ry estimated scf accuracy < 0.41797471 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 4.6 total cpu time spent up to now is 44.3 secs total energy = -1086.24075489 Ry Harris-Foulkes estimate = -1086.54971182 Ry estimated scf accuracy < 0.69189135 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 4.7 total cpu time spent up to now is 57.0 secs total energy = -1086.33381763 Ry Harris-Foulkes estimate = -1086.45635406 Ry estimated scf accuracy < 0.45128886 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 3.7 total cpu time spent up to now is 66.9 secs total energy = -1086.39293242 Ry Harris-Foulkes estimate = -1086.40908152 Ry estimated scf accuracy < 0.05079867 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 4.4 total cpu time spent up to now is 78.8 secs total energy = -1086.40322262 Ry Harris-Foulkes estimate = -1086.40403482 Ry estimated scf accuracy < 0.00173067 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.33E-06, avg # of iterations = 9.6 total cpu time spent up to now is 101.1 secs total energy = -1086.40409133 Ry Harris-Foulkes estimate = -1086.40418719 Ry estimated scf accuracy < 0.00037889 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 4.2 total cpu time spent up to now is 111.4 secs total energy = -1086.40415269 Ry Harris-Foulkes estimate = -1086.40415769 Ry estimated scf accuracy < 0.00002807 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 4.7 total cpu time spent up to now is 123.1 secs total energy = -1086.40415584 Ry Harris-Foulkes estimate = -1086.40415931 Ry estimated scf accuracy < 0.00001274 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 3.9 total cpu time spent up to now is 132.7 secs total energy = -1086.40415779 Ry Harris-Foulkes estimate = -1086.40415787 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 7.0 total cpu time spent up to now is 152.5 secs total energy = -1086.40415795 Ry Harris-Foulkes estimate = -1086.40415804 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 4.2 total cpu time spent up to now is 164.1 secs total energy = -1086.40415799 Ry Harris-Foulkes estimate = -1086.40415804 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.9 total cpu time spent up to now is 173.1 secs total energy = -1086.40415800 Ry Harris-Foulkes estimate = -1086.40415801 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 5.1 total cpu time spent up to now is 186.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15397 PWs) bands (ev): -10.9501 -10.9501 -10.9475 -10.9475 -10.9470 -10.9470 -10.9353 -10.9353 -10.9348 -10.9348 -10.9342 -10.9342 -10.9233 -10.9233 -10.9228 -10.9228 -10.9204 -10.9204 -10.9178 -10.9178 -10.9164 -10.9164 -10.9152 -10.9152 -9.9273 -9.9273 -9.9270 -9.9270 -9.9267 -9.9267 -9.9196 -9.9196 -9.9189 -9.9189 -9.9157 -9.9157 -9.9008 -9.9008 -9.8968 -9.8968 -9.8924 -9.8924 -9.8914 -9.8914 -9.8898 -9.8898 -9.8896 -9.8896 -9.8892 -9.8892 -9.8846 -9.8846 -9.8839 -9.8839 -9.8803 -9.8803 -9.8780 -9.8780 -9.8771 -9.8771 0.9829 0.9829 2.5292 2.5292 2.5336 2.5336 3.3235 3.3235 3.3330 3.3330 3.7543 3.7543 4.1373 4.1373 6.0045 6.0045 6.5094 6.5094 6.7090 6.7090 6.8263 6.8263 6.9012 6.9012 7.4520 7.4520 7.6212 7.6212 7.7356 7.7356 7.7744 7.7744 7.8630 7.8630 7.8658 7.8658 8.0206 8.0206 8.0472 8.0472 8.5524 8.5524 8.6068 8.6068 8.8963 8.8963 8.9113 8.9113 9.3626 9.3626 9.4497 9.4497 9.4847 9.4847 9.4972 9.4972 9.5759 9.5759 9.7859 9.7859 9.8033 9.8033 9.8579 9.8579 9.8921 9.8921 9.8984 9.8984 10.0148 10.0148 10.5245 10.5245 10.5464 10.5464 11.1131 11.1131 11.4534 11.4534 11.5277 11.5277 11.9724 11.9724 12.4371 12.4371 12.4920 12.4920 12.5286 12.5286 12.5382 12.5382 12.7124 12.7124 12.8190 12.8190 12.8416 12.8419 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 0.6324 0.6324 0.2556 0.2556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3685 ( 15349 PWs) bands (ev): -10.9482 -10.9482 -10.9466 -10.9466 -10.9458 -10.9458 -10.9380 -10.9380 -10.9372 -10.9372 -10.9368 -10.9368 -10.9220 -10.9220 -10.9213 -10.9213 -10.9187 -10.9187 -10.9180 -10.9180 -10.9167 -10.9167 -10.9157 -10.9157 -9.9273 -9.9273 -9.9260 -9.9260 -9.9259 -9.9259 -9.9188 -9.9188 -9.9176 -9.9176 -9.9160 -9.9160 -9.9015 -9.9015 -9.8995 -9.8995 -9.8972 -9.8972 -9.8951 -9.8951 -9.8928 -9.8928 -9.8925 -9.8925 -9.8845 -9.8845 -9.8821 -9.8821 -9.8792 -9.8792 -9.8790 -9.8790 -9.8769 -9.8769 -9.8768 -9.8768 1.2780 1.2780 2.7103 2.7103 2.7139 2.7139 3.1587 3.1587 3.3490 3.3490 3.3562 3.3562 4.3243 4.3243 5.7378 5.7378 6.2676 6.2676 6.3025 6.3025 6.3452 6.3452 7.1221 7.1221 7.1559 7.1559 7.2167 7.2167 7.9565 7.9565 8.0963 8.0963 8.2264 8.2264 8.3565 8.3565 8.3630 8.3630 8.4175 8.4175 8.6328 8.6328 8.6770 8.6770 8.6919 8.6919 8.8355 8.8355 8.8509 8.8509 9.4958 9.4958 9.5140 9.5140 9.6794 9.6794 9.8323 9.8323 9.9321 9.9321 9.9433 9.9433 10.0250 10.0250 10.0374 10.0374 10.2473 10.2473 10.4163 10.4163 10.5419 10.5419 10.5440 10.5440 10.5698 10.5698 11.4349 11.4349 11.5098 11.5098 12.2799 12.2799 12.2811 12.2811 12.4044 12.4044 12.4106 12.4106 12.4551 12.4551 12.4832 12.4832 12.6504 12.6504 12.6560 12.6560 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 0.9998 0.9998 0.3232 0.3232 0.2905 0.2905 0.0581 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7371 ( 15300 PWs) bands (ev): -10.9431 -10.9431 -10.9431 -10.9431 -10.9428 -10.9428 -10.9428 -10.9428 -10.9421 -10.9421 -10.9421 -10.9421 -10.9195 -10.9195 -10.9195 -10.9195 -10.9183 -10.9183 -10.9183 -10.9183 -10.9169 -10.9169 -10.9169 -10.9169 -9.9226 -9.9226 -9.9226 -9.9226 -9.9215 -9.9215 -9.9215 -9.9215 -9.9210 -9.9210 -9.9210 -9.9210 -9.9010 -9.9010 -9.9010 -9.9010 -9.8984 -9.8984 -9.8984 -9.8984 -9.8956 -9.8956 -9.8956 -9.8956 -9.8791 -9.8791 -9.8791 -9.8791 -9.8776 -9.8776 -9.8776 -9.8776 -9.8772 -9.8772 -9.8772 -9.8772 2.0938 2.0938 2.0938 2.0938 3.1269 3.1269 3.1269 3.1269 3.1271 3.1271 3.1271 3.1271 4.8702 4.8702 4.8702 4.8702 6.3375 6.3375 6.3375 6.3375 6.3790 6.3790 6.3790 6.3790 7.2278 7.2278 7.2278 7.2278 8.1072 8.1072 8.1072 8.1072 8.2465 8.2465 8.2465 8.2465 8.2781 8.2781 8.2781 8.2781 8.9585 8.9585 8.9585 8.9585 9.0057 9.0057 9.0057 9.0057 9.0588 9.0588 9.0588 9.0588 9.6908 9.6908 9.6908 9.6908 9.7152 9.7152 9.7152 9.7152 10.3877 10.3877 10.3877 10.3877 10.3941 10.3941 10.3941 10.3941 10.5069 10.5069 10.5069 10.5069 10.9422 10.9422 10.9422 10.9422 11.9942 11.9942 11.9942 11.9942 12.0312 12.0312 12.0312 12.0312 12.5027 12.5027 12.5027 12.5027 12.6182 12.6184 12.6185 12.6188 12.6263 12.6264 12.6264 12.6264 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 0.8625 0.8625 0.8625 0.8625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15374 PWs) bands (ev): -10.9494 -10.9494 -10.9478 -10.9478 -10.9471 -10.9471 -10.9353 -10.9353 -10.9348 -10.9348 -10.9343 -10.9343 -10.9234 -10.9234 -10.9213 -10.9213 -10.9202 -10.9202 -10.9183 -10.9183 -10.9170 -10.9170 -10.9158 -10.9158 -9.9275 -9.9275 -9.9269 -9.9269 -9.9261 -9.9261 -9.9189 -9.9189 -9.9183 -9.9183 -9.9166 -9.9166 -9.8988 -9.8988 -9.8966 -9.8966 -9.8955 -9.8955 -9.8908 -9.8908 -9.8899 -9.8899 -9.8890 -9.8890 -9.8875 -9.8875 -9.8859 -9.8859 -9.8842 -9.8842 -9.8802 -9.8802 -9.8787 -9.8787 -9.8771 -9.8771 1.2920 1.2920 2.0689 2.0689 2.4151 2.4151 3.0468 3.0468 3.4411 3.4411 3.8331 3.8331 4.3512 4.3512 6.2741 6.2741 6.4982 6.4982 6.5909 6.5909 6.8405 6.8405 7.1562 7.1562 7.3821 7.3821 7.4681 7.4681 7.5183 7.5183 7.8249 7.8249 7.9364 7.9364 8.0595 8.0595 8.2032 8.2032 8.4070 8.4070 8.5530 8.5530 8.8185 8.8185 8.9563 8.9563 9.1164 9.1164 9.1602 9.1602 9.3149 9.3149 9.4118 9.4118 9.4200 9.4200 9.4876 9.4876 9.5719 9.5719 9.6694 9.6694 9.7952 9.7952 9.9504 9.9504 9.9964 9.9964 10.1377 10.1377 10.2037 10.2037 10.8053 10.8053 11.1571 11.1571 11.2570 11.2570 11.3608 11.3608 11.7902 11.7902 12.1367 12.1367 12.2617 12.2617 12.3405 12.3405 12.3967 12.3967 12.6061 12.6061 12.7167 12.7167 12.7862 12.7862 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 k = 0.0000 0.3849 0.3685 ( 15361 PWs) bands (ev): -10.9479 -10.9479 -10.9468 -10.9468 -10.9457 -10.9457 -10.9379 -10.9379 -10.9377 -10.9377 -10.9366 -10.9366 -10.9219 -10.9219 -10.9204 -10.9204 -10.9192 -10.9192 -10.9179 -10.9179 -10.9170 -10.9170 -10.9159 -10.9159 -9.9269 -9.9269 -9.9264 -9.9264 -9.9257 -9.9257 -9.9184 -9.9184 -9.9176 -9.9176 -9.9163 -9.9163 -9.9011 -9.9011 -9.8992 -9.8992 -9.8973 -9.8973 -9.8961 -9.8961 -9.8937 -9.8937 -9.8914 -9.8914 -9.8838 -9.8838 -9.8816 -9.8816 -9.8801 -9.8801 -9.8794 -9.8794 -9.8777 -9.8777 -9.8756 -9.8756 1.5748 1.5748 2.3027 2.3027 2.5982 2.5982 3.1586 3.1586 3.2683 3.2683 3.4383 3.4383 4.2907 4.2907 5.4416 5.4416 6.3163 6.3163 6.4164 6.4164 6.8815 6.8815 6.9670 6.9670 7.5409 7.5409 7.6666 7.6666 7.8276 7.8276 7.9158 7.9158 8.1061 8.1061 8.3294 8.3294 8.3585 8.3585 8.4338 8.4338 8.6758 8.6758 8.7245 8.7245 8.9093 8.9093 8.9641 8.9641 9.1052 9.1052 9.1299 9.1299 9.4804 9.4804 9.5031 9.5031 9.5525 9.5525 9.8691 9.8691 9.9818 9.9818 10.0314 10.0314 10.0930 10.0930 10.3693 10.3693 10.4737 10.4737 10.5734 10.5734 10.6303 10.6303 10.9600 10.9600 11.1274 11.1274 11.5290 11.5290 11.7230 11.7230 12.0747 12.0747 12.1429 12.1429 12.1767 12.1767 12.2063 12.2063 12.4526 12.4526 12.4948 12.4948 12.7323 12.7324 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 0.9863 0.9863 0.0452 0.0452 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7371 ( 15316 PWs) bands (ev): -10.9436 -10.9436 -10.9436 -10.9436 -10.9429 -10.9429 -10.9429 -10.9429 -10.9415 -10.9415 -10.9415 -10.9415 -10.9198 -10.9198 -10.9198 -10.9198 -10.9180 -10.9180 -10.9177 -10.9177 -10.9171 -10.9171 -10.9169 -10.9169 -9.9225 -9.9225 -9.9223 -9.9223 -9.9220 -9.9220 -9.9218 -9.9218 -9.9211 -9.9211 -9.9211 -9.9211 -9.9010 -9.9010 -9.9007 -9.9007 -9.8991 -9.8991 -9.8984 -9.8984 -9.8956 -9.8956 -9.8953 -9.8953 -9.8797 -9.8797 -9.8795 -9.8795 -9.8783 -9.8783 -9.8780 -9.8780 -9.8759 -9.8759 -9.8759 -9.8759 2.3421 2.3421 2.3423 2.3423 2.8815 2.8815 2.8827 2.8827 3.0463 3.0463 3.0473 3.0473 4.5593 4.5593 4.5599 4.5599 6.2853 6.2853 6.2928 6.2928 7.0627 7.0627 7.0774 7.0774 7.5599 7.5599 7.5654 7.5654 7.7886 7.7886 7.8158 7.8158 8.1901 8.1901 8.2638 8.2638 8.4658 8.4658 8.4898 8.4898 8.6663 8.6663 8.6738 8.6738 8.8957 8.8957 8.9200 8.9200 9.1443 9.1443 9.1511 9.1511 9.6718 9.6718 9.6849 9.6849 9.8377 9.8377 9.8468 9.8468 10.3296 10.3296 10.3315 10.3315 10.4899 10.4899 10.4985 10.4985 10.6302 10.6302 10.6424 10.6424 11.1197 11.1197 11.1222 11.1222 11.5488 11.5488 11.5805 11.5805 11.7608 11.7608 11.7855 11.7855 12.0079 12.0079 12.0346 12.0346 12.3177 12.3177 12.3198 12.3198 12.3400 12.3400 12.3607 12.3607 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 0.9564 0.9564 0.9210 0.9210 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15348 PWs) bands (ev): -10.9492 -10.9492 -10.9476 -10.9476 -10.9472 -10.9472 -10.9359 -10.9359 -10.9345 -10.9345 -10.9341 -10.9341 -10.9243 -10.9243 -10.9193 -10.9193 -10.9190 -10.9190 -10.9180 -10.9180 -10.9178 -10.9178 -10.9175 -10.9175 -9.9275 -9.9275 -9.9272 -9.9272 -9.9255 -9.9255 -9.9194 -9.9194 -9.9177 -9.9177 -9.9165 -9.9165 -9.8989 -9.8989 -9.8976 -9.8976 -9.8944 -9.8944 -9.8904 -9.8904 -9.8900 -9.8900 -9.8882 -9.8882 -9.8873 -9.8873 -9.8862 -9.8862 -9.8850 -9.8850 -9.8806 -9.8806 -9.8793 -9.8793 -9.8767 -9.8767 1.7793 1.7793 1.7838 1.7838 1.9900 1.9900 2.9760 2.9760 3.7277 3.7277 3.7358 3.7358 4.4071 4.4071 6.4918 6.4918 6.5624 6.5624 6.6417 6.6417 6.6504 6.6504 7.0583 7.0583 7.0759 7.0759 7.5002 7.5002 7.6125 7.6125 7.8780 7.8780 8.1587 8.1587 8.2722 8.2722 8.4382 8.4382 8.4621 8.4621 8.6159 8.6159 8.6909 8.6909 9.0082 9.0082 9.0548 9.0548 9.0782 9.0782 9.1752 9.1752 9.1761 9.1761 9.4252 9.4252 9.5930 9.5930 9.6122 9.6122 9.6696 9.6696 9.8584 9.8584 9.8753 9.8753 9.8891 9.8891 9.9962 9.9962 10.8095 10.8095 10.8386 10.8386 11.0149 11.0149 11.0708 11.0708 11.5272 11.5272 11.5541 11.5541 11.6091 11.6091 12.4957 12.4957 12.5121 12.5121 12.6522 12.6522 12.6572 12.6572 12.6649 12.6649 12.6871 12.6872 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 0.3685 ( 15309 PWs) bands (ev): -10.9477 -10.9477 -10.9470 -10.9470 -10.9455 -10.9455 -10.9382 -10.9382 -10.9377 -10.9377 -10.9363 -10.9363 -10.9226 -10.9226 -10.9187 -10.9187 -10.9187 -10.9187 -10.9184 -10.9184 -10.9172 -10.9172 -10.9167 -10.9167 -9.9266 -9.9266 -9.9266 -9.9266 -9.9257 -9.9257 -9.9184 -9.9184 -9.9175 -9.9175 -9.9163 -9.9163 -9.9005 -9.9005 -9.9004 -9.9004 -9.8965 -9.8965 -9.8965 -9.8965 -9.8931 -9.8931 -9.8919 -9.8919 -9.8829 -9.8829 -9.8823 -9.8823 -9.8800 -9.8800 -9.8791 -9.8791 -9.8786 -9.8786 -9.8752 -9.8752 2.0364 2.0364 2.0407 2.0407 2.2252 2.2252 3.0347 3.0347 3.4601 3.4601 3.4653 3.4653 4.2782 4.2782 5.3312 5.3312 6.3978 6.3978 6.4243 6.4243 6.9999 6.9999 7.0433 7.0433 7.4469 7.4469 7.8150 7.8150 7.9288 7.9288 7.9747 7.9747 8.2727 8.2727 8.3348 8.3348 8.3605 8.3605 8.4821 8.4821 8.5158 8.5158 8.6485 8.6485 8.8513 8.8513 9.0819 9.0819 9.0890 9.0890 9.2087 9.2087 9.4369 9.4369 9.4442 9.4442 9.6661 9.6661 9.6687 9.6687 9.9306 9.9306 9.9599 9.9599 10.3294 10.3294 10.3848 10.3848 10.3931 10.3931 10.5217 10.5217 10.5537 10.5537 11.3410 11.3410 11.3681 11.3681 11.4583 11.4583 11.7092 11.7092 11.7670 11.7670 11.7863 11.7863 12.1472 12.1472 12.1485 12.1485 12.1608 12.1608 12.6422 12.6423 12.6721 12.6722 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 0.6786 0.6786 0.1672 0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7371 ( 15342 PWs) bands (ev): -10.9435 -10.9435 -10.9435 -10.9435 -10.9434 -10.9434 -10.9434 -10.9434 -10.9412 -10.9412 -10.9412 -10.9412 -10.9200 -10.9200 -10.9200 -10.9200 -10.9176 -10.9176 -10.9176 -10.9176 -10.9171 -10.9171 -10.9171 -10.9171 -9.9223 -9.9223 -9.9223 -9.9223 -9.9219 -9.9219 -9.9219 -9.9219 -9.9214 -9.9214 -9.9214 -9.9214 -9.9005 -9.9005 -9.9005 -9.9005 -9.8993 -9.8993 -9.8993 -9.8993 -9.8952 -9.8952 -9.8952 -9.8952 -9.8796 -9.8796 -9.8796 -9.8796 -9.8785 -9.8785 -9.8785 -9.8785 -9.8754 -9.8754 -9.8754 -9.8754 2.7178 2.7178 2.7178 2.7178 2.7216 2.7216 2.7216 2.7216 2.7728 2.7728 2.7728 2.7728 4.4568 4.4568 4.4568 4.4568 6.6730 6.6730 6.6730 6.6730 6.7159 6.7159 6.7159 6.7159 7.7662 7.7662 7.7662 7.7662 8.1871 8.1871 8.1871 8.1871 8.2110 8.2110 8.2110 8.2110 8.5032 8.5032 8.5032 8.5032 8.5913 8.5913 8.5913 8.5913 8.6622 8.6622 8.6622 8.6622 8.9972 8.9972 8.9972 8.9972 9.8451 9.8451 9.8451 9.8451 9.8617 9.8617 9.8617 9.8617 10.3530 10.3530 10.3530 10.3530 10.6365 10.6365 10.6365 10.6365 10.6409 10.6409 10.6409 10.6409 10.8256 10.8256 10.8256 10.8256 11.8591 11.8591 11.8591 11.8591 11.9392 11.9392 11.9392 11.9392 11.9648 11.9648 11.9648 11.9648 11.9722 11.9722 11.9722 11.9722 12.2605 12.2611 12.2630 12.2645 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 0.0005 0.0005 0.0005 0.0005 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.5319 ev ! total energy = -1086.40415801 Ry Harris-Foulkes estimate = -1086.40415801 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.07193632 Ry hartree contribution = 285.80197766 Ry xc contribution = -359.59163572 Ry ewald contribution = -632.54171800 Ry smearing contrib. (-TS) = -0.00084563 Ry convergence has been achieved in 13 iterations Writing output data file Zr5AlSn3.save init_run : 6.44s CPU 6.75s WALL ( 1 calls) electrons : 173.60s CPU 177.41s WALL ( 1 calls) Called by init_run: wfcinit : 5.50s CPU 5.69s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 152.40s CPU 153.83s WALL ( 14 calls) sum_band : 18.55s CPU 19.77s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.14s WALL ( 14 calls) newd : 2.40s CPU 3.62s WALL ( 14 calls) mix_rho : 0.14s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.49s WALL ( 261 calls) cegterg : 145.30s CPU 146.61s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.30s WALL ( 126 calls) addusdens : 1.30s CPU 2.45s WALL ( 14 calls) Called by *egterg: h_psi : 85.44s CPU 86.01s WALL ( 706 calls) s_psi : 9.15s CPU 9.19s WALL ( 706 calls) g_psi : 0.19s CPU 0.19s WALL ( 571 calls) cdiaghg : 34.72s CPU 35.21s WALL ( 688 calls) cegterg:over : 7.34s CPU 7.34s WALL ( 571 calls) cegterg:upda : 6.95s CPU 6.94s WALL ( 571 calls) cegterg:last : 2.40s CPU 2.40s WALL ( 130 calls) cdiaghg:chol : 2.30s CPU 2.32s WALL ( 688 calls) cdiaghg:inve : 1.76s CPU 1.77s WALL ( 688 calls) cdiaghg:para : 3.27s CPU 3.26s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 67.63s CPU 68.14s WALL ( 706 calls) h_psi:vnl : 17.30s CPU 17.35s WALL ( 706 calls) add_vuspsi : 8.76s CPU 8.77s WALL ( 706 calls) General routines calbec : 11.41s CPU 11.44s WALL ( 832 calls) fft : 0.29s CPU 0.28s WALL ( 428 calls) ffts : 0.06s CPU 0.06s WALL ( 112 calls) fftw : 75.02s CPU 75.32s WALL ( 265892 calls) interpolate : 0.15s CPU 0.14s WALL ( 112 calls) Parallel routines fft_scatter : 20.44s CPU 20.58s WALL ( 266432 calls) PWSCF : 3m 5.00s CPU 3m10.82s WALL This run was terminated on: 19:18:34 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=