Program PWSCF v.5.1.1 starts on 11Nov2015 at 18: 8: 0 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 64 18 1590 1222 192 Max 77 65 20 1593 1235 193 Sum 3679 3091 913 76381 58895 9243 bravais-lattice index = 14 lattice parameter (alat) = 14.9680 a.u. unit-cell volume = 1232.0613 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.967953 celldm(2)= 1.000000 celldm(3)= 0.424243 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 0.424243 ) 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 2.357141 ) PseudoPot. # 1 for Zr read from file: /home/autes/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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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: /home/autes/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) Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2946426), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5892852), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8839278), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.1785704), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2946426), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5892852), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8839278), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.1785704), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2946426), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5892852), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8839278), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.1785704), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2946426), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5892852), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8839278), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.1785704), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 76381 G-vectors FFT dimensions: ( 75, 75, 32) Smooth grid: 58895 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 312, 46) NL pseudopotentials 0.47 Mb ( 156, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1592) G-vector shells 0.01 Mb ( 796) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 312, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.28 Mb ( 198, 2, 46) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 37.98195, renormalised to 38.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 63.7 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 73.2 secs total energy = -129.82627835 Ry Harris-Foulkes estimate = -130.41639954 Ry estimated scf accuracy < 1.24895285 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 6.8 total cpu time spent up to now is 85.7 secs total energy = -129.36909091 Ry Harris-Foulkes estimate = -132.08050585 Ry estimated scf accuracy < 28.99500955 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.2 total cpu time spent up to now is 96.6 secs total energy = -130.30698744 Ry Harris-Foulkes estimate = -130.33368239 Ry estimated scf accuracy < 0.10320314 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 5.2 total cpu time spent up to now is 106.9 secs total energy = -130.32487248 Ry Harris-Foulkes estimate = -130.33590863 Ry estimated scf accuracy < 0.07094668 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.6 total cpu time spent up to now is 112.4 secs total energy = -130.32827209 Ry Harris-Foulkes estimate = -130.33071611 Ry estimated scf accuracy < 0.00622369 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.64E-05, avg # of iterations = 5.8 total cpu time spent up to now is 123.8 secs total energy = -130.33118491 Ry Harris-Foulkes estimate = -130.33309500 Ry estimated scf accuracy < 0.00354735 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.34E-06, avg # of iterations = 7.2 total cpu time spent up to now is 135.3 secs total energy = -130.33016392 Ry Harris-Foulkes estimate = -130.33330797 Ry estimated scf accuracy < 0.02865728 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 5.0 total cpu time spent up to now is 145.7 secs total energy = -130.33223453 Ry Harris-Foulkes estimate = -130.33258106 Ry estimated scf accuracy < 0.00798819 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 1.0 total cpu time spent up to now is 151.1 secs total energy = -130.33211752 Ry Harris-Foulkes estimate = -130.33233957 Ry estimated scf accuracy < 0.00302440 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 157.1 secs total energy = -130.33217628 Ry Harris-Foulkes estimate = -130.33222887 Ry estimated scf accuracy < 0.00029846 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 5.8 total cpu time spent up to now is 171.0 secs total energy = -130.33236587 Ry Harris-Foulkes estimate = -130.33236048 Ry estimated scf accuracy < 0.00105776 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 176.4 secs total energy = -130.33236097 Ry Harris-Foulkes estimate = -130.33236978 Ry estimated scf accuracy < 0.00114139 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 181.8 secs total energy = -130.33235630 Ry Harris-Foulkes estimate = -130.33236278 Ry estimated scf accuracy < 0.00100966 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 187.1 secs total energy = -130.33238338 Ry Harris-Foulkes estimate = -130.33235764 Ry estimated scf accuracy < 0.00090960 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 192.5 secs total energy = -130.33221888 Ry Harris-Foulkes estimate = -130.33238706 Ry estimated scf accuracy < 0.00137734 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 4.2 total cpu time spent up to now is 200.1 secs total energy = -130.33230541 Ry Harris-Foulkes estimate = -130.33234038 Ry estimated scf accuracy < 0.00033597 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 205.5 secs total energy = -130.33231236 Ry Harris-Foulkes estimate = -130.33232166 Ry estimated scf accuracy < 0.00003813 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 5.8 total cpu time spent up to now is 216.3 secs total energy = -130.33232886 Ry Harris-Foulkes estimate = -130.33235195 Ry estimated scf accuracy < 0.00047256 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 222.2 secs total energy = -130.33231955 Ry Harris-Foulkes estimate = -130.33233289 Ry estimated scf accuracy < 0.00021332 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.7 total cpu time spent up to now is 230.8 secs total energy = -130.33232508 Ry Harris-Foulkes estimate = -130.33232592 Ry estimated scf accuracy < 0.00001185 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.8 total cpu time spent up to now is 239.2 secs total energy = -130.33232659 Ry Harris-Foulkes estimate = -130.33232660 Ry estimated scf accuracy < 0.00000072 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 6.8 total cpu time spent up to now is 251.1 secs total energy = -130.33232811 Ry Harris-Foulkes estimate = -130.33232774 Ry estimated scf accuracy < 0.00000165 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 4.6 total cpu time spent up to now is 260.0 secs total energy = -130.33232861 Ry Harris-Foulkes estimate = -130.33232846 Ry estimated scf accuracy < 0.00001432 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 266.4 secs total energy = -130.33232839 Ry Harris-Foulkes estimate = -130.33232862 Ry estimated scf accuracy < 0.00001581 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 272.0 secs total energy = -130.33232569 Ry Harris-Foulkes estimate = -130.33232840 Ry estimated scf accuracy < 0.00001460 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 5.8 total cpu time spent up to now is 284.0 secs total energy = -130.33232786 Ry Harris-Foulkes estimate = -130.33232804 Ry estimated scf accuracy < 0.00000561 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.1 total cpu time spent up to now is 289.3 secs total energy = -130.33232737 Ry Harris-Foulkes estimate = -130.33232788 Ry estimated scf accuracy < 0.00000498 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.1 total cpu time spent up to now is 296.5 secs total energy = -130.33232725 Ry Harris-Foulkes estimate = -130.33232751 Ry estimated scf accuracy < 0.00000137 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 305.8 secs total energy = -130.33232747 Ry Harris-Foulkes estimate = -130.33232759 Ry estimated scf accuracy < 0.00000094 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 311.2 secs total energy = -130.33232745 Ry Harris-Foulkes estimate = -130.33232750 Ry estimated scf accuracy < 0.00000023 Ry iteration # 31 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 3.6 total cpu time spent up to now is 318.7 secs total energy = -130.33232751 Ry Harris-Foulkes estimate = -130.33232751 Ry estimated scf accuracy < 0.00000007 Ry iteration # 32 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 4.8 total cpu time spent up to now is 328.8 secs total energy = -130.33232752 Ry Harris-Foulkes estimate = -130.33232753 Ry estimated scf accuracy < 0.00000014 Ry iteration # 33 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 334.2 secs total energy = -130.33232750 Ry Harris-Foulkes estimate = -130.33232752 Ry estimated scf accuracy < 0.00000009 Ry iteration # 34 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.5 total cpu time spent up to now is 340.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7335 PWs) bands (ev): 1.0932 1.0932 2.8631 2.8631 4.1626 4.1626 4.9054 4.9054 4.9517 4.9517 5.5007 5.5007 5.5347 5.5347 5.5683 5.5683 6.1910 6.1910 6.2128 6.2128 6.9848 6.9848 7.0245 7.0245 7.0544 7.0544 7.0830 7.0830 7.1072 7.1072 8.2232 8.2232 8.2261 8.2261 8.9447 8.9447 9.0786 9.0786 9.3224 9.3224 9.3845 9.3845 9.4881 9.4884 9.6024 9.6027 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 0.9358 0.9358 0.9220 0.9220 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 0.2946 ( 7353 PWs) bands (ev): 1.3346 1.3346 2.9748 2.9748 4.3645 4.3645 5.1207 5.1224 5.1669 5.1669 5.6708 5.6708 5.7509 5.7661 5.7931 5.7931 6.2603 6.2676 6.2893 6.2893 6.9430 6.9430 6.9501 6.9723 7.0975 7.1163 7.1163 7.1241 7.1719 7.1719 8.0958 8.0998 8.0998 8.1102 8.4675 8.4675 8.5269 8.5269 8.8152 8.8335 8.8650 8.8650 9.3077 9.3079 9.3554 9.3561 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 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 0.5893 ( 7340 PWs) bands (ev): 2.0245 2.0245 3.2817 3.2817 4.8906 4.8906 5.5342 5.5362 5.5645 5.5645 6.0211 6.0211 6.0243 6.0391 6.0697 6.0697 6.5021 6.5071 6.5308 6.5308 7.0890 7.0995 7.0995 7.1086 7.1610 7.1737 7.1737 7.1886 7.1886 7.1912 7.6318 7.6318 7.6404 7.6404 7.8992 7.9134 7.9134 7.9172 8.2318 8.2694 8.2694 8.2702 8.7943 8.7944 8.9271 8.9272 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 0.8858 0.3294 0.3294 0.3166 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8839 ( 7406 PWs) bands (ev): 3.0657 3.0657 3.6744 3.6744 5.4427 5.4427 5.6729 5.6747 5.6751 5.6751 5.7820 5.7820 6.0238 6.0347 6.0493 6.0493 6.5522 6.5558 6.5640 6.5640 6.7994 6.7994 6.9567 6.9567 7.2008 7.2136 7.2327 7.2327 7.2368 7.2368 7.4832 7.5129 7.5394 7.5394 7.9489 7.9796 7.9902 7.9902 8.3612 8.3612 8.5155 8.5191 8.5191 8.5516 8.5767 8.5767 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1786 ( 7346 PWs) bands (ev): 3.8853 3.8853 4.0408 4.0408 4.8036 4.8036 5.6566 5.6566 5.6655 5.6655 5.7085 5.7085 5.9978 5.9978 6.0079 6.0079 6.4363 6.4363 6.4819 6.4819 6.4881 6.4881 6.9792 6.9792 7.0705 7.0705 7.1060 7.1060 7.4730 7.4730 7.8305 7.8305 7.8306 7.8306 7.9693 7.9693 8.0984 8.0984 8.1679 8.1679 8.3874 8.3874 8.7093 8.7093 8.7380 8.7380 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 0.9988 0.9988 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7357 PWs) bands (ev): 1.3060 1.3060 2.5853 2.5854 3.9064 3.9071 4.5891 4.5946 4.9525 4.9651 5.5124 5.5192 5.7928 5.7950 5.8411 5.8446 6.0930 6.1051 6.3066 6.3228 6.9484 6.9492 6.9982 6.9987 7.1727 7.1924 7.2514 7.2602 7.3452 7.3518 8.0027 8.0058 8.0830 8.0878 9.0712 9.0726 9.0960 9.0963 9.2177 9.2199 9.3335 9.3387 9.5893 9.5958 9.6621 9.6862 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 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 0.2887 0.2946 ( 7340 PWs) bands (ev): 1.5362 1.5363 2.7252 2.7261 4.1070 4.1080 4.8220 4.8294 5.1571 5.1678 5.6877 5.6987 5.9606 5.9666 6.0663 6.0693 6.2315 6.2343 6.3601 6.3666 6.9328 6.9565 6.9649 6.9900 7.1765 7.1948 7.2456 7.2614 7.3915 7.3958 7.8463 7.8515 7.9959 8.0028 8.5737 8.5757 8.6097 8.6133 8.8195 8.8315 8.9223 8.9368 9.2049 9.2328 9.3538 9.3892 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 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 0.2887 0.5893 ( 7357 PWs) bands (ev): 2.1901 2.1902 3.1017 3.1028 4.6226 4.6245 5.3338 5.3415 5.6103 5.6140 6.0099 6.0179 6.1791 6.1812 6.2882 6.2950 6.4385 6.4602 6.5600 6.5783 6.9358 6.9410 7.0488 7.0586 7.1472 7.1556 7.3517 7.3704 7.4009 7.4195 7.6281 7.6473 7.7582 7.7836 7.8532 7.8668 7.8682 7.8863 8.2357 8.2404 8.4028 8.4239 8.6010 8.6222 8.8150 8.8547 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 0.8540 0.8054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8839 ( 7355 PWs) bands (ev): 3.1626 3.1628 3.5804 3.5810 5.1820 5.1855 5.5386 5.5507 5.7389 5.7478 5.9154 5.9229 5.9535 5.9599 6.3363 6.3375 6.3623 6.3793 6.6221 6.6351 6.8725 6.8809 7.0778 7.0945 7.1642 7.1810 7.3340 7.3422 7.3682 7.3916 7.4188 7.4459 7.4828 7.4953 7.7915 7.7962 7.8246 7.8348 8.3322 8.3427 8.3982 8.4176 8.4237 8.4359 8.4939 8.5083 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 0.0048 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-1.1786 ( 7348 PWs) bands (ev): 3.8439 3.8448 4.0318 4.0328 4.8414 4.8417 5.4992 5.5032 5.5922 5.5958 5.6740 5.6794 5.9199 5.9256 6.3374 6.3476 6.3557 6.3601 6.6141 6.6243 6.6378 6.6463 7.0254 7.0274 7.2039 7.2293 7.3072 7.3302 7.4682 7.4688 7.6138 7.6259 7.6520 7.6566 7.7129 7.7154 7.9676 7.9931 8.2924 8.2988 8.4117 8.4247 8.4387 8.4425 8.5875 8.6119 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 0.0831 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7350 PWs) bands (ev): 1.7226 1.7226 2.1085 2.1085 3.6534 3.6534 4.3887 4.3887 5.2514 5.2514 5.3912 5.3912 5.7540 5.7540 5.9596 5.9596 6.1621 6.1621 6.6012 6.6012 6.9066 6.9066 6.9771 6.9771 7.1691 7.1691 7.4214 7.4214 7.4369 7.4369 7.8909 7.8909 8.0719 8.0719 9.1234 9.1234 9.1929 9.1929 9.2952 9.2952 9.5095 9.5095 9.5565 9.5565 9.6178 9.6178 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 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 = 0.0000-0.5774 0.2946 ( 7354 PWs) bands (ev): 1.9245 1.9258 2.2934 2.2959 3.8500 3.8502 4.6279 4.6359 5.4304 5.4324 5.5487 5.5532 5.9326 5.9346 6.1820 6.1823 6.3089 6.3113 6.6637 6.6643 6.8651 6.8656 6.9515 6.9656 7.2726 7.2783 7.3058 7.3071 7.4117 7.4225 7.8234 7.8343 8.0914 8.0947 8.6216 8.6230 8.6521 8.6727 8.7637 8.7707 8.9830 8.9978 9.0189 9.0219 9.4096 9.4378 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 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 = 0.0000-0.5774 0.5893 ( 7360 PWs) bands (ev): 2.4945 2.4962 2.7927 2.7962 4.3649 4.3672 5.1904 5.1979 5.7946 5.8014 5.9008 5.9054 6.2437 6.2725 6.5070 6.5246 6.5377 6.5559 6.5951 6.6177 6.6863 6.6985 7.0135 7.0339 7.1727 7.1839 7.3982 7.4272 7.5187 7.5460 7.6913 7.6995 7.7929 7.7948 7.9315 7.9347 8.0010 8.0071 8.0951 8.0966 8.3656 8.3784 8.5977 8.6003 8.6304 8.6412 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 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8839 ( 7358 PWs) bands (ev): 3.3273 3.3281 3.4371 3.4389 4.9754 4.9785 5.4154 5.4227 5.6663 5.6777 5.9997 6.0058 6.1250 6.1257 6.2891 6.2939 6.6969 6.7152 6.7440 6.7511 6.8103 6.8203 6.9920 6.9991 7.0163 7.0271 7.3086 7.3438 7.3924 7.4014 7.5399 7.5420 7.6234 7.6454 7.8450 7.8579 7.9108 7.9155 8.0442 8.0752 8.1840 8.1907 8.2044 8.2069 8.3192 8.3442 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 0.9962 0.9938 0.9831 0.9797 0.0124 0.0020 k = 0.0000-0.5774-1.1786 ( 7388 PWs) bands (ev): 3.8173 3.8173 4.0143 4.0143 4.9543 4.9543 5.2925 5.2925 5.4530 5.4530 5.5296 5.5296 6.2367 6.2367 6.2765 6.2765 6.7433 6.7433 6.7805 6.7805 6.8841 6.8841 6.9448 6.9448 7.2084 7.2084 7.3400 7.3400 7.3674 7.3674 7.5388 7.5388 7.6662 7.6662 7.6802 7.6802 7.8235 7.8235 8.1392 8.1392 8.1688 8.1688 8.2628 8.2628 8.4670 8.4670 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 0.9999 0.9999 0.9987 0.9987 0.4440 0.4440 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7335 PWs) bands (ev): 1.6720 1.6720 2.2185 2.2185 3.4446 3.4446 4.8603 4.8603 4.8728 4.8728 5.3525 5.3525 5.8086 5.8086 6.0557 6.0557 6.1157 6.1157 6.6683 6.6683 6.9175 6.9175 6.9647 6.9647 7.2034 7.2034 7.3147 7.3147 7.3810 7.3810 7.9654 7.9654 8.0201 8.0201 9.0757 9.0757 9.3034 9.3034 9.3306 9.3306 9.4284 9.4285 9.5172 9.5173 9.7137 9.7139 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 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 0.2946 ( 7342 PWs) bands (ev): 1.8798 1.8803 2.3877 2.3890 3.6739 3.6748 5.0531 5.0541 5.0782 5.0821 5.5206 5.5295 5.9983 5.9993 6.2449 6.2550 6.2893 6.2965 6.6699 6.6717 6.9005 6.9046 6.9603 6.9680 7.2033 7.2149 7.3067 7.3128 7.3527 7.3549 7.9441 7.9504 7.9809 7.9816 8.6031 8.6120 8.6663 8.6709 8.8790 8.8903 8.9441 8.9449 9.0960 9.0984 9.2383 9.2486 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 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 0.5893 ( 7366 PWs) bands (ev): 2.4630 2.4637 2.8504 2.8521 4.2685 4.2703 5.4696 5.4733 5.5345 5.5470 5.8792 5.8865 6.3236 6.3251 6.4849 6.4991 6.5157 6.5361 6.6249 6.6277 6.8213 6.8351 6.9634 6.9688 7.2284 7.2442 7.3462 7.3495 7.3761 7.3770 7.7482 7.7572 7.8301 7.8367 7.9152 7.9210 8.0599 8.0685 8.2698 8.2755 8.3561 8.3622 8.4604 8.4836 8.5056 8.5114 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 0.3227 0.2384 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8839 ( 7378 PWs) bands (ev): 3.3050 3.3052 3.4668 3.4676 4.9512 4.9533 5.5401 5.5436 5.5829 5.5924 5.8136 5.8202 6.3014 6.3070 6.3088 6.3122 6.6664 6.6689 6.6934 6.6968 6.9089 6.9250 6.9308 6.9427 7.1413 7.1466 7.1634 7.1751 7.4971 7.5076 7.5526 7.5552 7.7150 7.7249 7.7467 7.7600 7.8394 7.8593 8.0537 8.0583 8.2217 8.2335 8.2344 8.2541 8.2615 8.2628 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 0.9421 0.8728 0.8652 0.6020 0.4668 0.4436 k = 0.2500 0.4330-1.1786 ( 7386 PWs) bands (ev): 3.8494 3.8494 3.9741 3.9741 4.9677 4.9677 5.3334 5.3334 5.3832 5.3832 5.5240 5.5240 6.2481 6.2481 6.3709 6.3709 6.7079 6.7079 6.8028 6.8028 6.8145 6.8145 6.9534 6.9534 7.2207 7.2207 7.2608 7.2608 7.4683 7.4683 7.5088 7.5088 7.5422 7.5422 7.6382 7.6382 8.0281 8.0281 8.0460 8.0460 8.2362 8.2362 8.3378 8.3378 8.4570 8.4570 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 0.8487 0.8487 0.0032 0.0032 0.0000 0.0000 the Fermi energy is 8.2597 ev ! total energy = -130.33232751 Ry Harris-Foulkes estimate = -130.33232751 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.02423696 Ry hartree contribution = 23.82730529 Ry xc contribution = -74.75286336 Ry ewald contribution = -88.43036260 Ry smearing contrib. (-TS) = -0.00064380 Ry convergence has been achieved in 34 iterations Writing output data file Zr6Al2Fe.save init_run : 11.31s CPU 23.98s WALL ( 1 calls) electrons : 272.47s CPU 277.29s WALL ( 1 calls) Called by init_run: wfcinit : 6.05s CPU 7.39s WALL ( 1 calls) potinit : 0.49s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 228.01s CPU 230.70s WALL ( 34 calls) sum_band : 35.25s CPU 35.81s WALL ( 34 calls) v_of_rho : 0.46s CPU 0.96s WALL ( 35 calls) v_h : 0.03s CPU 0.03s WALL ( 35 calls) v_xc : 0.43s CPU 0.70s WALL ( 35 calls) newd : 8.27s CPU 8.51s WALL ( 35 calls) mix_rho : 0.57s CPU 1.51s WALL ( 34 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.93s WALL ( 1380 calls) cegterg : 215.16s CPU 217.52s WALL ( 680 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.84s WALL ( 680 calls) addusdens : 3.04s CPU 3.05s WALL ( 34 calls) Called by *egterg: h_psi : 143.32s CPU 145.87s WALL ( 2948 calls) s_psi : 11.70s CPU 11.74s WALL ( 2948 calls) g_psi : 0.27s CPU 0.26s WALL ( 2248 calls) cdiaghg : 34.54s CPU 35.22s WALL ( 2928 calls) cegterg:over : 12.97s CPU 12.30s WALL ( 2248 calls) cegterg:upda : 2.92s CPU 3.85s WALL ( 2248 calls) cegterg:last : 1.72s CPU 1.97s WALL ( 748 calls) Called by h_psi: h_psi:vloc : 114.18s CPU 115.59s WALL ( 2948 calls) h_psi:vnl : 28.93s CPU 29.89s WALL ( 2948 calls) add_vuspsi : 10.74s CPU 11.82s WALL ( 2948 calls) General routines calbec : 24.33s CPU 23.92s WALL ( 3628 calls) fft : 1.10s CPU 1.88s WALL ( 1069 calls) ffts : 0.21s CPU 0.20s WALL ( 276 calls) fftw : 130.30s CPU 131.85s WALL ( 414276 calls) interpolate : 0.43s CPU 0.55s WALL ( 276 calls) Parallel routines fft_scatter : 83.52s CPU 83.83s WALL ( 415621 calls) PWSCF : 4m55.25s CPU 5m51.46s WALL This run was terminated on: 18:13:50 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=