Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 4 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 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 91 91 25 2919 2919 418 Max 93 93 27 2923 2923 421 Sum 3283 3283 913 105115 105115 15085 bravais-lattice index = 14 lattice parameter (alat) = 15.4202 a.u. unit-cell volume = 2202.5404 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 15.420164 celldm(2)= 1.000000 celldm(3)= 0.693627 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 0.693627 ) 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 1.441696 ) 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 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) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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 ) ( 0.3468137 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2883392), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5766784), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2883392), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5766784), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2883392), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5766784), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2883392), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5766784), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 105115 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 742, 70) NL pseudopotentials 2.06 Mb ( 371, 364) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2920) G-vector shells 0.01 Mb ( 1228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 742, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.78 Mb ( 364, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 57.96478, renormalised to 58.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 49.8 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 total cpu time spent up to now is 12.1 secs total energy = -127.75310319 Ry Harris-Foulkes estimate = -128.80685091 Ry estimated scf accuracy < 1.31211987 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 10.2 total cpu time spent up to now is 22.8 secs total energy = -125.64783887 Ry Harris-Foulkes estimate = -132.90317454 Ry estimated scf accuracy < 38.27122451 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 8.5 total cpu time spent up to now is 31.7 secs total energy = -128.47669298 Ry Harris-Foulkes estimate = -128.59020645 Ry estimated scf accuracy < 0.87031703 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 2.8 total cpu time spent up to now is 35.8 secs total energy = -128.35649719 Ry Harris-Foulkes estimate = -128.53028105 Ry estimated scf accuracy < 0.47325096 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 6.8 total cpu time spent up to now is 44.1 secs total energy = -128.59350157 Ry Harris-Foulkes estimate = -128.94696972 Ry estimated scf accuracy < 2.29599647 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 2.2 total cpu time spent up to now is 48.3 secs total energy = -128.61812059 Ry Harris-Foulkes estimate = -128.68131001 Ry estimated scf accuracy < 0.53457039 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 52.1 secs total energy = -128.61295458 Ry Harris-Foulkes estimate = -128.64141243 Ry estimated scf accuracy < 0.13004153 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 5.5 total cpu time spent up to now is 59.1 secs total energy = -128.66401656 Ry Harris-Foulkes estimate = -128.70450617 Ry estimated scf accuracy < 0.21007197 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 1.4 total cpu time spent up to now is 62.9 secs total energy = -128.67498589 Ry Harris-Foulkes estimate = -128.67532498 Ry estimated scf accuracy < 0.03690128 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 2.8 total cpu time spent up to now is 67.0 secs total energy = -128.67430558 Ry Harris-Foulkes estimate = -128.67709015 Ry estimated scf accuracy < 0.03365085 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 1.3 total cpu time spent up to now is 70.9 secs total energy = -128.67520246 Ry Harris-Foulkes estimate = -128.67570977 Ry estimated scf accuracy < 0.01789242 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 2.8 total cpu time spent up to now is 75.0 secs total energy = -128.67630248 Ry Harris-Foulkes estimate = -128.67648720 Ry estimated scf accuracy < 0.00954926 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 5.6 total cpu time spent up to now is 79.9 secs total energy = -128.67744715 Ry Harris-Foulkes estimate = -128.67738372 Ry estimated scf accuracy < 0.00386287 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.66E-06, avg # of iterations = 6.9 total cpu time spent up to now is 85.5 secs total energy = -128.67784298 Ry Harris-Foulkes estimate = -128.67816049 Ry estimated scf accuracy < 0.00204173 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 5.2 total cpu time spent up to now is 90.7 secs total energy = -128.67827466 Ry Harris-Foulkes estimate = -128.67829410 Ry estimated scf accuracy < 0.00011525 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 6.8 total cpu time spent up to now is 98.5 secs total energy = -128.67840348 Ry Harris-Foulkes estimate = -128.67840753 Ry estimated scf accuracy < 0.00008746 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.1 total cpu time spent up to now is 102.3 secs total energy = -128.67838762 Ry Harris-Foulkes estimate = -128.67840638 Ry estimated scf accuracy < 0.00009939 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.9 total cpu time spent up to now is 106.3 secs total energy = -128.67839799 Ry Harris-Foulkes estimate = -128.67839761 Ry estimated scf accuracy < 0.00000065 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.12E-09, avg # of iterations = 12.3 total cpu time spent up to now is 118.7 secs total energy = -128.67839824 Ry Harris-Foulkes estimate = -128.67840668 Ry estimated scf accuracy < 0.00005642 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 8.6 total cpu time spent up to now is 127.6 secs total energy = -128.67840113 Ry Harris-Foulkes estimate = -128.67840138 Ry estimated scf accuracy < 0.00000105 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.12E-09, avg # of iterations = 6.7 total cpu time spent up to now is 133.9 secs total energy = -128.67840133 Ry Harris-Foulkes estimate = -128.67840139 Ry estimated scf accuracy < 0.00000054 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-10, avg # of iterations = 1.2 total cpu time spent up to now is 137.7 secs total energy = -128.67840134 Ry Harris-Foulkes estimate = -128.67840135 Ry estimated scf accuracy < 0.00000023 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 2.2 total cpu time spent up to now is 141.7 secs total energy = -128.67840132 Ry Harris-Foulkes estimate = -128.67840135 Ry estimated scf accuracy < 0.00000020 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.8 total cpu time spent up to now is 145.8 secs total energy = -128.67840133 Ry Harris-Foulkes estimate = -128.67840134 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 6.1 total cpu time spent up to now is 153.7 secs total energy = -128.67840135 Ry Harris-Foulkes estimate = -128.67840136 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.8 total cpu time spent up to now is 158.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13159 PWs) bands (ev): 0.2513 0.2513 2.2661 2.2661 2.2844 2.2844 3.3134 3.3134 3.3213 3.3213 3.7987 3.7987 3.9614 3.9614 4.7421 4.7421 4.9475 4.9475 4.9671 4.9671 5.1677 5.1677 5.5259 5.5259 5.5571 5.5571 6.0655 6.0655 6.0933 6.0933 6.4178 6.4178 6.7114 6.7114 6.7204 6.7204 6.8201 6.8201 6.8256 6.8256 6.8788 6.8788 6.8894 6.8894 7.0523 7.0523 7.1073 7.1073 7.2625 7.2625 7.2681 7.2681 7.4528 7.4528 7.5026 7.5026 7.5401 7.5401 7.6529 7.6529 7.6700 7.6700 8.2047 8.2047 8.2140 8.2140 8.2462 8.2462 8.7156 8.7375 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 0.9940 0.9940 0.9794 0.9794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2883 ( 13176 PWs) bands (ev): 0.4638 0.4638 2.3873 2.3873 2.4058 2.4058 3.0249 3.0249 3.3380 3.3380 3.3447 3.3447 4.2353 4.2353 4.7155 4.7155 4.7509 4.7509 5.3679 5.3679 5.4622 5.4622 5.5203 5.5203 5.5582 5.5582 6.3458 6.3458 6.3832 6.3832 6.3961 6.3961 6.4250 6.4250 6.6801 6.6801 6.7804 6.7804 6.7871 6.7871 6.8697 6.8697 6.8727 6.8727 7.0941 7.0941 7.1008 7.1008 7.1091 7.1091 7.3838 7.3838 7.3871 7.3871 7.4651 7.4651 7.5113 7.5113 7.5451 7.5451 7.7490 7.7490 8.4344 8.4344 8.4720 8.4720 8.5102 8.5102 8.7567 8.7630 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 0.1253 0.1253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5767 ( 13128 PWs) bands (ev): 1.0672 1.0672 1.9690 1.9690 2.7241 2.7241 2.7417 2.7417 3.1505 3.1505 3.1621 3.1621 4.7320 4.7320 4.7750 4.7750 4.9369 4.9369 5.2160 5.2160 5.2583 5.2583 5.7212 5.7212 5.8325 5.8325 5.9740 5.9740 6.3445 6.3445 6.5476 6.5476 6.8391 6.8391 6.8446 6.8446 6.8746 6.8746 6.8831 6.8831 6.9379 6.9379 6.9402 6.9402 7.1011 7.1011 7.1174 7.1174 7.1333 7.1333 7.1361 7.1361 7.2880 7.2880 7.3258 7.3258 7.4413 7.4413 7.5111 7.5111 8.3402 8.3402 8.4956 8.4956 8.6718 8.6718 8.7103 8.7116 8.7707 8.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 13128 PWs) bands (ev): 0.4578 0.4578 1.8510 1.8510 2.1753 2.1753 3.0775 3.0775 3.3583 3.3583 3.8813 3.8813 4.2549 4.2549 4.7432 4.7432 4.8358 4.8358 5.0316 5.0316 5.5443 5.5443 5.6825 5.6825 5.7626 5.7626 5.8055 5.8055 6.1189 6.1189 6.3680 6.3680 6.5149 6.5149 6.5812 6.5812 6.7176 6.7176 6.7195 6.7195 6.8825 6.8825 6.9692 6.9692 7.2286 7.2286 7.3295 7.3295 7.4143 7.4143 7.4490 7.4490 7.5069 7.5069 7.5181 7.5181 7.5407 7.5407 7.5528 7.5528 7.8192 7.8192 7.8862 7.8862 8.2249 8.2249 8.3526 8.3526 8.5747 8.5747 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2883 ( 13171 PWs) bands (ev): 0.6651 0.6651 2.0059 2.0059 2.2919 2.2919 3.1261 3.1261 3.1451 3.1451 3.3850 3.3850 4.3556 4.3556 4.6703 4.6703 4.7371 4.7371 5.2239 5.2239 5.6545 5.6545 5.8169 5.8169 5.8621 5.8621 6.0624 6.0624 6.2323 6.2323 6.3055 6.3055 6.5527 6.5527 6.7075 6.7075 6.7234 6.7234 6.8132 6.8132 6.9402 6.9402 6.9867 6.9867 7.0572 7.0572 7.2515 7.2515 7.2788 7.2788 7.3876 7.3876 7.5287 7.5287 7.5752 7.5752 7.6083 7.6083 7.6393 7.6393 7.7383 7.7383 8.1980 8.1980 8.3372 8.3372 8.4134 8.4134 8.6052 8.6053 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 0.9998 0.9998 0.9978 0.9978 0.2392 0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5767 ( 13176 PWs) bands (ev): 1.2524 1.2524 2.1188 2.1188 2.4303 2.4303 2.6445 2.6445 2.9962 2.9962 3.0398 3.0398 4.4825 4.4825 4.7298 4.7298 4.9604 4.9604 5.0448 5.0448 5.7044 5.7044 5.8871 5.8871 5.9054 5.9054 6.0789 6.0789 6.5461 6.5461 6.6395 6.6395 6.6712 6.6712 6.6880 6.6880 6.7862 6.7862 6.8410 6.8410 6.9468 6.9468 7.0810 7.0810 7.1353 7.1353 7.1829 7.1829 7.3082 7.3082 7.3486 7.3486 7.3956 7.3956 7.5151 7.5151 7.5794 7.5794 7.6776 7.6776 8.3742 8.3742 8.4551 8.4551 8.5301 8.5301 8.6362 8.6362 8.7386 8.7387 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 0.9645 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 13120 PWs) bands (ev): 0.8915 0.8915 1.2437 1.2437 2.0927 2.0927 2.9014 2.9014 3.3355 3.3355 4.0735 4.0735 4.2838 4.2838 5.0042 5.0042 5.0245 5.0245 5.1295 5.1295 5.3140 5.3140 5.6033 5.6033 5.6874 5.6874 6.1122 6.1122 6.1655 6.1655 6.3066 6.3066 6.5022 6.5022 6.5243 6.5243 6.6359 6.6359 6.7050 6.7050 7.0724 7.0724 7.1304 7.1304 7.1652 7.1652 7.1759 7.1759 7.3126 7.3126 7.3634 7.3634 7.4516 7.4516 7.5215 7.5215 7.6702 7.6702 7.6835 7.6835 7.7980 7.7980 8.2246 8.2246 8.2587 8.2587 8.4415 8.4415 8.4683 8.4697 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 0.9792 0.9792 0.9462 0.9462 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2883 ( 13166 PWs) bands (ev): 1.0868 1.0868 1.4263 1.4263 2.2090 2.2090 2.9944 2.9944 3.1962 3.1962 3.4425 3.4425 4.2064 4.2064 4.7133 4.7133 5.1216 5.1216 5.3590 5.3590 5.3821 5.3821 5.7411 5.7411 5.9178 5.9178 6.1323 6.1323 6.2198 6.2198 6.5938 6.5938 6.5981 6.5981 6.6277 6.6277 6.6628 6.6628 6.6791 6.6791 6.9584 6.9584 7.0129 7.0129 7.2512 7.2512 7.2680 7.2680 7.3486 7.3486 7.5135 7.5135 7.5233 7.5233 7.6875 7.6875 7.7237 7.7237 7.8043 7.8043 7.8900 7.8900 8.1990 8.1990 8.2641 8.2641 8.3411 8.3411 8.3561 8.3561 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 0.9296 0.9296 0.4790 0.4790 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5767 ( 13168 PWs) bands (ev): 1.6418 1.6418 1.9269 1.9269 2.4690 2.4690 2.4759 2.4759 2.7076 2.7076 2.9449 2.9449 4.2926 4.2926 4.7051 4.7051 4.9936 4.9936 5.1311 5.1311 5.7367 5.7367 5.8806 5.8806 6.1390 6.1390 6.3631 6.3631 6.3815 6.3815 6.4850 6.4850 6.6980 6.6980 6.7341 6.7341 6.7783 6.7783 6.9330 6.9330 6.9490 6.9490 7.0620 7.0620 7.2637 7.2637 7.3725 7.3725 7.3953 7.3953 7.4869 7.4869 7.5541 7.5541 7.7803 7.7803 8.0540 8.0540 8.0616 8.0616 8.0901 8.0901 8.1566 8.1566 8.4427 8.4427 8.5545 8.5546 8.7327 8.7328 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 0.0141 0.0141 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 13159 PWs) bands (ev): 0.8288 0.8288 1.4265 1.4265 1.9163 1.9163 2.8266 2.8266 3.6040 3.6040 3.9025 3.9025 4.4716 4.4716 4.6977 4.6977 5.0046 5.0046 5.3413 5.3413 5.4343 5.4343 5.4887 5.4887 5.8553 5.8553 5.9124 5.9124 6.1225 6.1225 6.1844 6.1844 6.2596 6.2596 6.6830 6.6830 6.7589 6.7589 6.8780 6.8780 7.0077 7.0077 7.0899 7.0899 7.2366 7.2366 7.2543 7.2543 7.2759 7.2759 7.3620 7.3620 7.3936 7.3936 7.5496 7.5496 7.6687 7.6687 7.7117 7.7117 7.7634 7.7634 8.1764 8.1764 8.1955 8.1955 8.3963 8.3963 8.5129 8.5129 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 0.9813 0.9813 0.6901 0.6901 0.0474 0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2883 ( 13130 PWs) bands (ev): 1.0258 1.0258 1.6024 1.6024 2.0549 2.0549 2.8770 2.8770 3.3787 3.3787 3.4218 3.4218 4.3044 4.3044 4.7294 4.7294 5.0757 5.0757 5.1126 5.1126 5.5418 5.5418 5.7534 5.7534 5.9598 5.9598 5.9989 5.9989 6.2219 6.2219 6.4902 6.4902 6.5350 6.5350 6.7316 6.7316 6.8030 6.8030 6.8275 6.8275 6.8959 6.8959 7.0345 7.0345 7.0926 7.0926 7.2800 7.2800 7.4450 7.4450 7.5534 7.5534 7.5814 7.5814 7.6557 7.6557 7.7421 7.7421 7.7574 7.7574 7.8542 7.8542 8.0938 8.0938 8.2388 8.2388 8.3221 8.3221 8.3577 8.3577 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 0.9927 0.9927 0.1918 0.1918 0.0717 0.0717 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5767 ( 13145 PWs) bands (ev): 1.5822 1.5822 2.0938 2.0938 2.3574 2.3574 2.4681 2.4681 2.7927 2.7927 2.8324 2.8324 4.3275 4.3275 4.8891 4.8891 4.8946 4.8946 5.1983 5.1983 5.4639 5.4639 5.8262 5.8262 6.1916 6.1916 6.3310 6.3310 6.4656 6.4656 6.6446 6.6446 6.6777 6.6777 6.7155 6.7155 6.8603 6.8603 6.8685 6.8685 6.9470 6.9470 7.0180 7.0180 7.3199 7.3199 7.3697 7.3697 7.4009 7.4009 7.5310 7.5310 7.6120 7.6120 7.7399 7.7399 7.8233 7.8233 7.9696 7.9696 8.2561 8.2561 8.3173 8.3173 8.3767 8.3767 8.5171 8.5171 8.5262 8.5262 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 0.9997 0.9997 0.2188 0.2188 0.0006 0.0006 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 7.7226 ev ! total energy = -128.67840135 Ry Harris-Foulkes estimate = -128.67840135 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 68.74564106 Ry hartree contribution = 0.87106638 Ry xc contribution = -80.36251781 Ry ewald contribution = -117.93163748 Ry smearing contrib. (-TS) = -0.00095350 Ry convergence has been achieved in 26 iterations Writing output data file Zr5Al3.save init_run : 4.65s CPU 4.76s WALL ( 1 calls) electrons : 150.12s CPU 151.26s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 4.45s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 129.77s CPU 130.74s WALL ( 26 calls) sum_band : 17.56s CPU 17.69s WALL ( 26 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 27 calls) v_h : 0.00s CPU 0.01s WALL ( 27 calls) v_xc : 0.17s CPU 0.16s WALL ( 27 calls) newd : 2.45s CPU 2.48s WALL ( 27 calls) mix_rho : 0.18s CPU 0.19s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.82s WALL ( 636 calls) cegterg : 120.20s CPU 120.98s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.10s WALL ( 312 calls) addusdens : 1.09s CPU 1.09s WALL ( 26 calls) Called by *egterg: h_psi : 84.99s CPU 85.66s WALL ( 1746 calls) s_psi : 7.34s CPU 7.25s WALL ( 1746 calls) g_psi : 0.23s CPU 0.22s WALL ( 1422 calls) cdiaghg : 15.67s CPU 15.90s WALL ( 1734 calls) cegterg:over : 4.91s CPU 4.92s WALL ( 1422 calls) cegterg:upda : 4.80s CPU 4.87s WALL ( 1422 calls) cegterg:last : 2.62s CPU 2.60s WALL ( 406 calls) cdiaghg:chol : 0.88s CPU 0.94s WALL ( 1734 calls) cdiaghg:inve : 0.61s CPU 0.62s WALL ( 1734 calls) cdiaghg:para : 1.02s CPU 1.09s WALL ( 3468 calls) Called by h_psi: h_psi:vloc : 67.69s CPU 68.32s WALL ( 1746 calls) h_psi:vnl : 17.03s CPU 17.04s WALL ( 1746 calls) add_vuspsi : 8.93s CPU 8.89s WALL ( 1746 calls) General routines calbec : 10.48s CPU 10.57s WALL ( 2058 calls) fft : 0.22s CPU 0.23s WALL ( 509 calls) fftw : 74.00s CPU 74.65s WALL ( 323364 calls) Parallel routines fft_scatter : 22.20s CPU 22.50s WALL ( 323873 calls) PWSCF : 2m37.32s CPU 2m41.21s WALL This run was terminated on: 19:17:46 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=