Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:33:19 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 68 50 13 2672 1646 239 Max 69 51 14 2677 1660 244 Sum 4957 3619 1003 192611 118891 17457 bravais-lattice index = 14 lattice parameter (alat) = 16.1666 a.u. unit-cell volume = 2489.3740 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 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)= 16.166606 celldm(2)= 1.000000 celldm(3)= 0.680304 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 0.680304 ) 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 1.469931 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 ) ( 0.3401520 ) 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 0.3674828), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7349656), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3674828), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7349656), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3674828), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7349656), 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: 192611 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 118891 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 424, 112) NL pseudopotentials 1.40 Mb ( 212, 432) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2677) G-vector shells 0.01 Mb ( 1264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 424, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 1.48 Mb ( 432, 2, 112) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 93.96802, renormalised to 94.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.6 total cpu time spent up to now is 22.3 secs total energy = -514.88911251 Ry Harris-Foulkes estimate = -515.15780184 Ry estimated scf accuracy < 0.39859356 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 5.2 total cpu time spent up to now is 33.9 secs total energy = -514.74516178 Ry Harris-Foulkes estimate = -515.24501887 Ry estimated scf accuracy < 1.37307504 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 5.1 total cpu time spent up to now is 45.5 secs total energy = -514.94247039 Ry Harris-Foulkes estimate = -515.15041077 Ry estimated scf accuracy < 0.88181955 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 4.0 total cpu time spent up to now is 53.6 secs total energy = -515.03659634 Ry Harris-Foulkes estimate = -515.05114175 Ry estimated scf accuracy < 0.03384931 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 5.7 total cpu time spent up to now is 66.0 secs total energy = -515.05449021 Ry Harris-Foulkes estimate = -515.05700394 Ry estimated scf accuracy < 0.00659913 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 7.02E-06, avg # of iterations = 6.4 total cpu time spent up to now is 76.2 secs total energy = -515.05525990 Ry Harris-Foulkes estimate = -515.05576019 Ry estimated scf accuracy < 0.00299493 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.19E-06, avg # of iterations = 6.4 total cpu time spent up to now is 84.2 secs total energy = -515.05514550 Ry Harris-Foulkes estimate = -515.05548390 Ry estimated scf accuracy < 0.00139135 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 6.7 total cpu time spent up to now is 95.1 secs total energy = -515.05546458 Ry Harris-Foulkes estimate = -515.05550361 Ry estimated scf accuracy < 0.00006676 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 6.4 total cpu time spent up to now is 108.0 secs total energy = -515.05551003 Ry Harris-Foulkes estimate = -515.05551036 Ry estimated scf accuracy < 0.00000154 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 5.7 total cpu time spent up to now is 120.8 secs total energy = -515.05551159 Ry Harris-Foulkes estimate = -515.05551159 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 4.3 total cpu time spent up to now is 129.5 secs total energy = -515.05551172 Ry Harris-Foulkes estimate = -515.05551169 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 5.3 total cpu time spent up to now is 140.5 secs total energy = -515.05551174 Ry Harris-Foulkes estimate = -515.05551177 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 5.4 total cpu time spent up to now is 151.0 secs total energy = -515.05551177 Ry Harris-Foulkes estimate = -515.05551177 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 157.8 secs total energy = -515.05551177 Ry Harris-Foulkes estimate = -515.05551177 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 4.1 total cpu time spent up to now is 165.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14797 PWs) bands (ev): -1.4349 -1.4349 -0.3716 -0.3716 -0.3688 -0.3688 0.5756 0.5756 0.5816 0.5816 0.8545 0.8545 2.6754 2.6754 2.7616 2.7616 2.8066 2.8066 2.8837 2.8837 3.0726 3.0726 3.1699 3.1699 3.1943 3.1943 3.2829 3.2829 3.3581 3.3581 3.3685 3.3685 4.1482 4.1482 4.4363 4.4363 4.8927 4.8927 5.3709 5.3709 5.5193 5.5193 5.7528 5.7528 5.8932 5.8932 6.0586 6.0586 6.0903 6.0903 6.4822 6.4822 6.6918 6.6918 6.8141 6.8141 6.8856 6.8856 7.0350 7.0350 7.2440 7.2440 7.6187 7.6187 7.7671 7.7671 7.9022 7.9022 8.0433 8.0433 8.2270 8.2270 8.3084 8.3084 8.4540 8.4540 8.6454 8.6454 8.6558 8.6558 9.1203 9.1203 9.1252 9.1252 9.1780 9.1780 9.4058 9.4058 9.4061 9.4061 9.7765 9.7765 9.7796 9.7796 9.8579 9.8579 10.4195 10.4195 10.5095 10.5095 11.5122 11.5122 11.8723 11.8723 11.8955 11.8955 11.9004 11.9005 11.9471 11.9471 11.9831 12.0102 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 0.0000 0.0000 0.0000 0.0000 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 0.3675 ( 14887 PWs) bands (ev): -1.1717 -1.1717 -0.2042 -0.2042 -0.2021 -0.2021 0.4090 0.4090 0.5003 0.5003 0.5048 0.5048 2.7698 2.7698 2.7993 2.7993 2.8271 2.8271 2.8778 2.8778 3.0984 3.0984 3.1617 3.1617 3.1972 3.1972 3.2587 3.2587 3.3135 3.3135 3.3198 3.3198 4.3085 4.3085 4.7560 4.7560 4.8109 4.8109 4.8710 4.8710 5.3214 5.3214 5.6399 5.6399 5.8116 5.8116 5.9024 5.9024 6.4292 6.4292 6.5886 6.5886 6.6140 6.6140 6.6882 6.6882 6.7534 6.7534 6.9567 6.9567 7.2938 7.2938 7.4300 7.4300 7.6288 7.6288 7.6341 7.6341 8.0055 8.0055 8.4871 8.4871 8.7022 8.7022 8.7186 8.7186 9.0739 9.0739 9.0806 9.0806 9.2071 9.2071 9.3229 9.3229 9.4345 9.4345 9.5733 9.5733 9.5784 9.5784 9.6002 9.6002 9.8357 9.8357 9.8918 9.8918 10.6513 10.6513 10.7394 10.7394 11.5514 11.5514 11.5550 11.5550 11.6509 11.6509 11.7719 11.7719 11.7932 11.7933 11.8915 11.8916 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7350 ( 14892 PWs) bands (ev): -0.4627 -0.4627 -0.4627 -0.4627 0.1893 0.1893 0.1893 0.1893 0.1898 0.1898 0.1898 0.1898 2.8588 2.8588 2.8588 2.8588 2.8597 2.8597 2.8597 2.8597 3.1905 3.1905 3.1905 3.1905 3.1937 3.1937 3.1937 3.1937 3.2274 3.2274 3.2274 3.2274 4.8610 4.8610 4.8610 4.8610 4.9678 4.9678 4.9678 4.9678 5.0405 5.0405 5.0405 5.0405 5.6105 5.6105 5.6105 5.6105 6.3264 6.3264 6.3264 6.3264 6.5820 6.5820 6.5820 6.5820 6.6861 6.6861 6.6861 6.6861 7.7876 7.7876 7.7876 7.7876 7.7997 7.7997 7.7997 7.7997 7.9623 7.9623 7.9623 7.9623 8.8526 8.8526 8.8526 8.8526 8.8788 8.8788 8.8788 8.8788 9.7687 9.7687 9.7687 9.7687 9.7965 9.7965 9.7965 9.7965 10.0720 10.0720 10.0720 10.0720 10.0969 10.0969 10.0969 10.0969 11.3983 11.3983 11.3983 11.3984 11.4376 11.4376 11.4376 11.4376 11.6886 11.6887 11.6888 11.6888 11.7811 11.7811 11.7813 11.7815 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 0.0000 0.0000 0.0000 0.0000 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 ( 14882 PWs) bands (ev): -1.2025 -1.2025 -0.6322 -0.6322 -0.4291 -0.4291 0.4698 0.4698 0.6391 0.6391 0.8651 0.8651 2.6658 2.6658 2.7798 2.7798 2.8254 2.8254 2.8785 2.8785 3.0896 3.0896 3.1688 3.1688 3.1957 3.1957 3.2812 3.2812 3.3603 3.3603 3.3691 3.3691 3.9832 3.9832 4.7199 4.7199 5.0098 5.0098 5.4538 5.4538 5.5789 5.5789 5.8194 5.8194 5.9213 5.9213 6.0900 6.0900 6.2878 6.2878 6.4314 6.4314 6.4480 6.4480 6.7509 6.7509 6.8303 6.8303 6.9904 6.9904 7.1431 7.1431 7.4036 7.4036 7.5661 7.5661 7.9124 7.9124 8.0343 8.0343 8.4446 8.4446 8.4960 8.4960 8.6636 8.6636 8.7963 8.7963 8.8177 8.8177 8.8505 8.8505 9.0089 9.0089 9.1001 9.1001 9.2409 9.2409 9.3886 9.3886 9.5196 9.5196 10.1330 10.1330 10.3582 10.3582 10.5197 10.5197 10.6543 10.6543 11.3165 11.3165 11.4659 11.4659 11.4791 11.4791 11.5729 11.5729 11.6299 11.6299 11.7966 11.7966 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 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 0.3675 ( 14859 PWs) bands (ev): -0.9534 -0.9534 -0.4340 -0.4340 -0.2651 -0.2651 0.4145 0.4145 0.4623 0.4623 0.5375 0.5375 2.7659 2.7659 2.8154 2.8154 2.8392 2.8392 2.8624 2.8624 3.1156 3.1156 3.1608 3.1608 3.1807 3.1807 3.2549 3.2549 3.3145 3.3145 3.3204 3.3204 3.8665 3.8665 4.7767 4.7767 4.8777 4.8777 5.1399 5.1399 5.2995 5.2995 5.6869 5.6869 6.0684 6.0684 6.2433 6.2433 6.4066 6.4066 6.5087 6.5087 6.6321 6.6321 6.7726 6.7726 6.9142 6.9142 6.9571 6.9571 7.3336 7.3336 7.3900 7.3900 7.6762 7.6762 7.7435 7.7435 7.9014 7.9014 7.9133 7.9133 8.6363 8.6363 8.6739 8.6739 9.1149 9.1149 9.1968 9.1968 9.3370 9.3370 9.3480 9.3480 9.5059 9.5059 9.5283 9.5283 9.6308 9.6308 9.6680 9.6680 9.7925 9.7925 10.3637 10.3637 10.4165 10.4165 10.7498 10.7498 10.8808 10.8808 11.3388 11.3388 11.4213 11.4213 11.5006 11.5006 11.5166 11.5166 11.6972 11.6972 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7350 ( 14856 PWs) bands (ev): -0.2958 -0.2958 -0.2956 -0.2956 0.0475 0.0475 0.0485 0.0485 0.1384 0.1384 0.1392 0.1392 2.8500 2.8500 2.8507 2.8507 2.8697 2.8697 2.8708 2.8708 3.1792 3.1792 3.1810 3.1810 3.2024 3.2024 3.2076 3.2076 3.2257 3.2257 3.2285 3.2285 4.1899 4.1899 4.1921 4.1921 4.8475 4.8475 4.8509 4.8509 5.6691 5.6691 5.6834 5.6834 6.1709 6.1709 6.1774 6.1774 6.2397 6.2397 6.2957 6.2957 6.6372 6.6372 6.7070 6.7070 6.8057 6.8057 6.8102 6.8102 7.5589 7.5589 7.5950 7.5950 7.8092 7.8092 7.8277 7.8277 7.8887 7.8887 7.8908 7.8908 8.9689 8.9689 8.9835 8.9835 9.0100 9.0100 9.0215 9.0215 9.4514 9.4514 9.4589 9.4589 9.8026 9.8026 9.8133 9.8133 10.1256 10.1256 10.1470 10.1470 10.2961 10.2961 10.3146 10.3146 10.6798 10.6798 10.7111 10.7111 11.0599 11.0599 11.0842 11.0842 11.1798 11.1798 11.2026 11.2026 11.5896 11.5896 11.5955 11.5956 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 0.9999 0.9999 0.2514 0.2514 0.0796 0.0796 0.0000 0.0000 0.0000 0.0000 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 ( 14862 PWs) bands (ev): -0.8869 -0.8869 -0.8838 -0.8838 -0.5418 -0.5418 0.3716 0.3716 0.7914 0.7914 0.7957 0.7957 2.6618 2.6618 2.7992 2.7992 2.8293 2.8293 2.8765 2.8765 3.1035 3.1035 3.1686 3.1686 3.1963 3.1963 3.2805 3.2805 3.3622 3.3622 3.3694 3.3694 3.9581 3.9581 5.1650 5.1650 5.1661 5.1661 5.2372 5.2372 5.2570 5.2570 5.7780 5.7780 5.8869 5.8869 5.9170 5.9170 6.0939 6.0939 6.5291 6.5291 6.8088 6.8088 6.8928 6.8928 6.9939 6.9939 7.1593 7.1593 7.1626 7.1626 7.1907 7.1907 7.3781 7.3781 8.0669 8.0669 8.0896 8.0896 8.2492 8.2492 8.3589 8.3589 8.3809 8.3809 8.8895 8.8895 8.9655 8.9655 9.0079 9.0079 9.0794 9.0794 9.0833 9.0833 9.1321 9.1321 9.1367 9.1367 10.1163 10.1163 10.1435 10.1435 10.3977 10.3977 10.4682 10.4682 10.9357 10.9357 11.0011 11.0011 11.1289 11.1289 11.4375 11.4376 11.6299 11.6299 11.6683 11.6684 11.8502 11.8503 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3675 ( 14871 PWs) bands (ev): -0.6611 -0.6611 -0.6581 -0.6581 -0.3688 -0.3688 0.3175 0.3175 0.5451 0.5451 0.5479 0.5479 2.7640 2.7640 2.8317 2.8317 2.8398 2.8398 2.8563 2.8563 3.1280 3.1280 3.1595 3.1595 3.1742 3.1742 3.2522 3.2522 3.3164 3.3164 3.3195 3.3195 3.7605 3.7605 4.9083 4.9083 4.9297 4.9297 5.0296 5.0296 5.3354 5.3354 5.3902 5.3902 6.2013 6.2013 6.4046 6.4046 6.5011 6.5011 6.6248 6.6248 6.7911 6.7911 6.8703 6.8703 6.9568 6.9568 7.0725 7.0725 7.2767 7.2767 7.2885 7.2885 7.6699 7.6699 7.7234 7.7234 7.7527 7.7527 7.8994 7.8994 8.6478 8.6478 8.6568 8.6568 9.0087 9.0087 9.2046 9.2046 9.2168 9.2168 9.2964 9.2964 9.5670 9.5670 9.5975 9.5975 9.6116 9.6116 9.7230 9.7230 9.7434 9.7434 10.5566 10.5566 10.5713 10.5713 10.7816 10.7816 10.9319 10.9319 11.2050 11.2050 11.2462 11.2462 11.3885 11.3885 11.3934 11.3934 11.4978 11.4978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7350 ( 14862 PWs) bands (ev): -0.0773 -0.0773 -0.0773 -0.0773 -0.0748 -0.0748 -0.0748 -0.0748 0.0281 0.0281 0.0281 0.0281 2.8483 2.8483 2.8483 2.8483 2.8736 2.8736 2.8736 2.8736 3.1766 3.1766 3.1766 3.1766 3.2105 3.2105 3.2105 3.2105 3.2276 3.2276 3.2276 3.2276 4.0204 4.0204 4.0204 4.0204 5.1408 5.1408 5.1408 5.1408 5.1989 5.1989 5.1989 5.1989 6.5592 6.5592 6.5592 6.5592 6.6187 6.6187 6.6187 6.6187 6.6875 6.6875 6.6875 6.6875 6.8729 6.8729 6.8729 6.8729 7.5382 7.5382 7.5382 7.5382 7.5401 7.5401 7.5401 7.5401 7.9654 7.9654 7.9654 7.9654 9.0101 9.0101 9.0101 9.0101 9.0180 9.0180 9.0180 9.0180 9.3860 9.3860 9.3860 9.3860 9.8519 9.8519 9.8519 9.8519 9.8641 9.8641 9.8641 9.8641 10.2817 10.2817 10.2817 10.2817 11.0694 11.0694 11.0694 11.0694 11.0930 11.0930 11.0930 11.0930 11.0996 11.0996 11.0996 11.0996 11.1787 11.1787 11.1787 11.1787 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 0.4911 0.4911 0.4911 0.4911 0.0000 0.0000 0.0000 0.0000 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 10.2813 ev ! total energy = -515.05551177 Ry Harris-Foulkes estimate = -515.05551177 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -161.85526404 Ry hartree contribution = 160.35384914 Ry xc contribution = -234.33977919 Ry ewald contribution = -279.21386346 Ry smearing contrib. (-TS) = -0.00045423 Ry convergence has been achieved in 15 iterations Writing output data file Zr5ZnSb3.save init_run : 5.28s CPU 5.43s WALL ( 1 calls) electrons : 156.54s CPU 157.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 4.84s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 137.98s CPU 138.99s WALL ( 16 calls) sum_band : 16.12s CPU 16.26s WALL ( 16 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.14s WALL ( 16 calls) newd : 2.14s CPU 2.17s WALL ( 16 calls) mix_rho : 0.17s CPU 0.17s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 297 calls) cegterg : 134.81s CPU 135.73s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.39s WALL ( 144 calls) addusdens : 1.23s CPU 1.24s WALL ( 16 calls) Called by *egterg: h_psi : 81.38s CPU 82.25s WALL ( 853 calls) s_psi : 5.78s CPU 5.83s WALL ( 853 calls) g_psi : 0.12s CPU 0.09s WALL ( 700 calls) cdiaghg : 39.38s CPU 39.45s WALL ( 835 calls) cegterg:over : 5.11s CPU 5.11s WALL ( 700 calls) cegterg:upda : 3.46s CPU 3.51s WALL ( 700 calls) cegterg:last : 1.28s CPU 1.28s WALL ( 159 calls) cdiaghg:chol : 1.32s CPU 1.36s WALL ( 835 calls) cdiaghg:inve : 1.01s CPU 1.05s WALL ( 835 calls) cdiaghg:para : 2.64s CPU 2.62s WALL ( 1670 calls) Called by h_psi: h_psi:vloc : 69.64s CPU 70.45s WALL ( 853 calls) h_psi:vnl : 11.64s CPU 11.68s WALL ( 853 calls) add_vuspsi : 5.74s CPU 5.75s WALL ( 853 calls) General routines calbec : 7.69s CPU 7.75s WALL ( 997 calls) fft : 0.50s CPU 0.51s WALL ( 490 calls) ffts : 0.09s CPU 0.09s WALL ( 128 calls) fftw : 78.48s CPU 79.35s WALL ( 238224 calls) interpolate : 0.20s CPU 0.21s WALL ( 128 calls) Parallel routines fft_scatter : 54.38s CPU 54.62s WALL ( 238842 calls) PWSCF : 2m48.12s CPU 2m51.00s WALL This run was terminated on: 9:36:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=