Program PWSCF v.5.1.1 starts on 4Nov2015 at 18:55: 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P 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 84 48 13 2378 1037 159 Max 85 49 15 2381 1053 162 Sum 4033 2335 673 114199 49971 7721 bravais-lattice index = 14 lattice parameter (alat) = 12.6306 a.u. unit-cell volume = 958.6084 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 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)= 12.630551 celldm(2)= 1.000000 celldm(3)= 0.549343 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 0.549343 ) 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 1.820356 ) 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Ru 16.00 101.07000 Ru( 1.00) Si 4.00 28.08550 Si( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3033926), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6067852), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9101778), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3033926), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6067852), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9101778), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3033926), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6067852), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9101778), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3033926), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6067852), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9101778), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 114199 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 49971 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 276, 86) NL pseudopotentials 0.53 Mb ( 138, 252) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2380) G-vector shells 0.01 Mb ( 1140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 276, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.66 Mb ( 252, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.98992, renormalised to 72.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 48.3 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 62.2 secs total energy = -655.33509145 Ry Harris-Foulkes estimate = -655.71064523 Ry estimated scf accuracy < 0.84630651 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.5 total cpu time spent up to now is 76.4 secs total energy = -655.43567930 Ry Harris-Foulkes estimate = -655.74567515 Ry estimated scf accuracy < 1.43820343 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.2 total cpu time spent up to now is 86.6 secs total energy = -655.57848891 Ry Harris-Foulkes estimate = -655.58396369 Ry estimated scf accuracy < 0.12247933 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.9 total cpu time spent up to now is 97.5 secs total energy = -655.54067588 Ry Harris-Foulkes estimate = -655.58677120 Ry estimated scf accuracy < 0.31695254 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 108.5 secs total energy = -655.57501104 Ry Harris-Foulkes estimate = -655.55443954 Ry estimated scf accuracy < 0.15695518 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.0 secs total energy = -655.57008433 Ry Harris-Foulkes estimate = -655.58189963 Ry estimated scf accuracy < 0.05278121 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 127.6 secs total energy = -655.58081908 Ry Harris-Foulkes estimate = -655.57344856 Ry estimated scf accuracy < 0.05896761 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 136.9 secs total energy = -655.58125069 Ry Harris-Foulkes estimate = -655.58227856 Ry estimated scf accuracy < 0.01142988 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 1.2 total cpu time spent up to now is 145.7 secs total energy = -655.58145789 Ry Harris-Foulkes estimate = -655.58150716 Ry estimated scf accuracy < 0.00136078 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 7.2 total cpu time spent up to now is 160.9 secs total energy = -655.58179377 Ry Harris-Foulkes estimate = -655.58155936 Ry estimated scf accuracy < 0.00022836 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 3.5 total cpu time spent up to now is 172.0 secs total energy = -655.58185923 Ry Harris-Foulkes estimate = -655.58181327 Ry estimated scf accuracy < 0.00046259 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 180.9 secs total energy = -655.58197629 Ry Harris-Foulkes estimate = -655.58186447 Ry estimated scf accuracy < 0.00011277 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 189.4 secs total energy = -655.58206496 Ry Harris-Foulkes estimate = -655.58197745 Ry estimated scf accuracy < 0.00006791 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 197.8 secs total energy = -655.58211403 Ry Harris-Foulkes estimate = -655.58206538 Ry estimated scf accuracy < 0.00008275 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 206.3 secs total energy = -655.58213981 Ry Harris-Foulkes estimate = -655.58211421 Ry estimated scf accuracy < 0.00007091 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 215.5 secs total energy = -655.58216980 Ry Harris-Foulkes estimate = -655.58214026 Ry estimated scf accuracy < 0.00000946 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.4 total cpu time spent up to now is 225.4 secs total energy = -655.58221321 Ry Harris-Foulkes estimate = -655.58217038 Ry estimated scf accuracy < 0.00000885 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.2 total cpu time spent up to now is 235.9 secs total energy = -655.58220311 Ry Harris-Foulkes estimate = -655.58221436 Ry estimated scf accuracy < 0.00006872 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 246.6 secs total energy = -655.58222833 Ry Harris-Foulkes estimate = -655.58220482 Ry estimated scf accuracy < 0.00002568 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 257.0 secs total energy = -655.58223038 Ry Harris-Foulkes estimate = -655.58222889 Ry estimated scf accuracy < 0.00000958 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 265.5 secs total energy = -655.58223232 Ry Harris-Foulkes estimate = -655.58223040 Ry estimated scf accuracy < 0.00000664 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 274.0 secs total energy = -655.58223230 Ry Harris-Foulkes estimate = -655.58223233 Ry estimated scf accuracy < 0.00001086 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 282.4 secs total energy = -655.58223351 Ry Harris-Foulkes estimate = -655.58223232 Ry estimated scf accuracy < 0.00000326 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 290.9 secs total energy = -655.58223469 Ry Harris-Foulkes estimate = -655.58223352 Ry estimated scf accuracy < 0.00000098 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 299.4 secs total energy = -655.58223601 Ry Harris-Foulkes estimate = -655.58223470 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 4.1 total cpu time spent up to now is 311.0 secs total energy = -655.58223668 Ry Harris-Foulkes estimate = -655.58223602 Ry estimated scf accuracy < 0.00000026 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.1 total cpu time spent up to now is 321.9 secs total energy = -655.58223700 Ry Harris-Foulkes estimate = -655.58223668 Ry estimated scf accuracy < 0.00000114 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 333.1 secs total energy = -655.58223670 Ry Harris-Foulkes estimate = -655.58223701 Ry estimated scf accuracy < 0.00000411 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 345.4 secs total energy = -655.58223692 Ry Harris-Foulkes estimate = -655.58223671 Ry estimated scf accuracy < 0.00000092 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 353.9 secs total energy = -655.58223695 Ry Harris-Foulkes estimate = -655.58223692 Ry estimated scf accuracy < 0.00000110 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 364.4 secs total energy = -655.58223718 Ry Harris-Foulkes estimate = -655.58223696 Ry estimated scf accuracy < 0.00000019 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 372.9 secs total energy = -655.58223736 Ry Harris-Foulkes estimate = -655.58223718 Ry estimated scf accuracy < 0.00000021 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 382.6 secs total energy = -655.58223730 Ry Harris-Foulkes estimate = -655.58223736 Ry estimated scf accuracy < 0.00000086 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 393.6 secs total energy = -655.58223730 Ry Harris-Foulkes estimate = -655.58223730 Ry estimated scf accuracy < 0.00000004 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.1 total cpu time spent up to now is 405.2 secs total energy = -655.58223761 Ry Harris-Foulkes estimate = -655.58223733 Ry estimated scf accuracy < 0.00000174 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 416.4 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223762 Ry estimated scf accuracy < 0.00000007 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 424.9 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000008 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 433.3 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000006 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 441.8 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000009 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 451.0 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000005 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 459.5 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000006 Ry iteration # 42 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 467.9 secs total energy = -655.58223763 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000003 Ry iteration # 43 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 477.7 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223763 Ry estimated scf accuracy < 0.00000002 Ry iteration # 44 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 1.0 total cpu time spent up to now is 486.2 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000002 Ry iteration # 45 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 495.6 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000015 Ry iteration # 46 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 1.0 total cpu time spent up to now is 504.0 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223765 Ry estimated scf accuracy < 0.00000013 Ry iteration # 47 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 513.7 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000001 Ry iteration # 48 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 1.0 total cpu time spent up to now is 522.1 secs total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 0.00000002 Ry iteration # 49 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 1.0 total cpu time spent up to now is 530.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6227 PWs) bands (ev): -58.3827 -58.3827 -58.3628 -58.3628 -58.3628 -58.3628 -30.7531 -30.7531 -30.7474 -30.7474 -30.6949 -30.6949 -27.4752 -27.4752 -27.4332 -27.4332 -27.3263 -27.3263 -27.2952 -27.2952 -27.2816 -27.2816 -27.2579 -27.2579 3.7144 3.7144 5.3809 5.3809 6.1943 6.1943 9.0270 9.0270 9.0819 9.0819 9.4772 9.4772 9.4992 9.4992 9.6214 9.6214 10.0208 10.0208 10.7003 10.7003 10.7285 10.7285 10.7830 10.7830 11.5053 11.5053 11.5346 11.5346 11.6463 11.6463 11.8605 11.8605 11.8677 11.8677 12.1681 12.1681 12.1819 12.1819 12.4272 12.4272 12.4322 12.4322 13.8240 13.8240 14.3737 14.3737 14.4402 14.4402 14.5098 14.5098 14.6353 14.6353 14.6483 14.6483 15.2292 15.2292 15.2356 15.2356 15.7695 15.7695 15.8373 15.8373 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3034 ( 6304 PWs) bands (ev): -58.3824 -58.3824 -58.3627 -58.3627 -58.3627 -58.3627 -30.7541 -30.7541 -30.7481 -30.7480 -30.6965 -30.6965 -27.4755 -27.4755 -27.4323 -27.4323 -27.3276 -27.3264 -27.2984 -27.2974 -27.2863 -27.2863 -27.2606 -27.2606 4.0369 4.0369 5.5228 5.5228 6.0938 6.0938 9.2860 9.3106 9.3498 9.3498 9.5009 9.5009 9.7066 9.7308 9.7647 9.7647 9.9539 9.9539 10.7467 10.7508 10.7645 10.7645 10.8178 10.8178 11.1572 11.1572 11.1711 11.2233 11.3174 11.3707 11.3707 11.4418 11.5333 11.5333 12.1268 12.1268 12.1939 12.2313 12.8874 12.9267 12.9666 12.9666 12.9933 12.9933 14.0720 14.0720 14.6793 14.6793 14.7756 14.7810 14.8406 14.8406 14.9894 14.9894 15.1385 15.1544 15.1600 15.1600 15.7927 15.7927 15.8032 15.8499 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 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 0.6068 ( 6256 PWs) bands (ev): -58.3819 -58.3819 -58.3624 -58.3624 -58.3624 -58.3624 -30.7558 -30.7558 -30.7492 -30.7491 -30.6995 -30.6995 -27.4763 -27.4763 -27.4303 -27.4303 -27.3292 -27.3279 -27.3034 -27.3023 -27.2954 -27.2954 -27.2657 -27.2657 4.8700 4.8700 5.8042 5.8042 5.8983 5.8983 9.2459 9.2459 9.3996 9.3996 9.7758 9.8129 9.8157 9.8157 9.8635 9.8767 9.9263 9.9263 10.3955 10.4223 10.4613 10.4613 10.8504 10.8504 11.2835 11.2835 11.3916 11.4010 11.4010 11.4576 11.6258 11.6258 11.6408 11.6635 12.0615 12.0615 12.1184 12.1644 12.4759 12.4759 13.1151 13.1336 13.1336 13.1475 13.4674 13.4674 14.2462 14.2462 14.4839 14.5151 14.5250 14.5250 14.6782 14.6782 15.6250 15.6359 15.6570 15.6570 15.7964 15.8357 15.8602 15.8602 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 0.5643 0.5642 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 0.0000-0.9102 ( 6232 PWs) bands (ev): -58.3817 -58.3817 -58.3622 -58.3622 -58.3622 -58.3622 -30.7567 -30.7567 -30.7497 -30.7497 -30.7010 -30.7010 -27.4766 -27.4766 -27.4294 -27.4294 -27.3295 -27.3295 -27.3051 -27.3051 -27.3000 -27.3000 -27.2683 -27.2683 5.5480 5.5480 5.8025 5.8025 5.8718 5.8718 8.7014 8.7014 9.1631 9.1631 9.7603 9.7603 9.8105 9.8105 9.8806 9.8806 9.9043 9.9043 10.3837 10.3837 10.4802 10.4802 10.8971 10.8971 11.3551 11.3551 11.7070 11.7070 11.7312 11.7312 11.7677 11.7677 11.8373 11.8373 12.6722 12.6722 12.7029 12.7029 12.7632 12.7632 13.1254 13.1254 13.1475 13.1475 13.2120 13.2120 13.3039 13.3039 13.7204 13.7204 13.7364 13.7364 14.6691 14.6691 15.5396 15.5396 15.5628 15.5628 15.6812 15.6812 15.7645 15.7645 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 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 ( 6235 PWs) bands (ev): -58.3826 -58.3826 -58.3629 -58.3629 -58.3628 -58.3628 -30.7531 -30.7530 -30.7469 -30.7469 -30.6956 -30.6956 -27.4750 -27.4750 -27.4323 -27.4323 -27.3273 -27.3272 -27.2950 -27.2950 -27.2824 -27.2824 -27.2575 -27.2575 3.9970 3.9970 5.2948 5.2948 5.8720 5.8720 8.6662 8.6720 8.8696 8.8704 9.3468 9.3706 9.6588 9.6777 9.7196 9.7251 10.1051 10.1119 10.6357 10.6433 10.7596 10.7705 10.8600 10.8624 11.4546 11.4786 11.4960 11.5236 11.7553 11.7632 11.8811 11.9350 12.2568 12.2768 12.2805 12.3889 12.4199 12.5092 12.5116 12.5222 12.6454 12.6635 13.4015 13.4078 13.8205 13.8232 14.3135 14.3210 14.3594 14.4326 14.5462 14.5488 14.7304 14.8086 15.0958 15.1135 15.3511 15.3587 15.7675 15.7707 15.8780 15.9018 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 0.0091 0.0053 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3034 ( 6243 PWs) bands (ev): -58.3824 -58.3824 -58.3627 -58.3627 -58.3627 -58.3627 -30.7540 -30.7538 -30.7479 -30.7475 -30.6969 -30.6969 -27.4754 -27.4752 -27.4317 -27.4316 -27.3279 -27.3274 -27.2979 -27.2978 -27.2867 -27.2867 -27.2603 -27.2602 4.2917 4.2920 5.4406 5.4424 5.8717 5.8735 8.8699 8.8979 9.1113 9.1215 9.4037 9.4292 9.6063 9.6565 9.9149 9.9394 10.1342 10.1373 10.6415 10.6587 10.8266 10.8501 10.8696 10.8881 11.1626 11.1908 11.2507 11.2869 11.3970 11.4428 11.6986 11.7259 11.8935 11.9125 12.2172 12.2659 12.3697 12.3898 12.6467 12.7054 12.7921 12.8001 13.0419 13.0551 13.6375 13.6676 14.3690 14.3903 14.6012 14.6786 14.8021 14.8234 14.8779 14.9242 15.2353 15.2637 15.4039 15.4191 15.6735 15.7144 15.8492 15.8893 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 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 k = 0.0000 0.2887 0.6068 ( 6257 PWs) bands (ev): -58.3819 -58.3819 -58.3624 -58.3624 -58.3624 -58.3624 -30.7558 -30.7556 -30.7495 -30.7492 -30.6995 -30.6994 -27.4760 -27.4758 -27.4306 -27.4305 -27.3292 -27.3285 -27.3032 -27.3031 -27.2951 -27.2950 -27.2657 -27.2656 5.0280 5.0289 5.7564 5.7587 5.8396 5.8423 8.7717 8.7876 9.3202 9.3288 9.5761 9.6043 9.8319 9.8443 9.9282 9.9579 10.1956 10.2274 10.4434 10.4612 10.5515 10.5797 11.0183 11.0359 11.3546 11.3677 11.3793 11.3938 11.5509 11.5856 11.6053 11.6463 11.7477 11.7726 11.9689 12.0254 12.2297 12.2833 12.5546 12.5927 12.7174 12.8098 12.9114 12.9794 13.1733 13.2141 14.0378 14.0465 14.3494 14.3678 14.4779 14.5011 14.6766 14.6887 15.6198 15.6246 15.7870 15.8014 15.8961 15.9289 16.1201 16.1609 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 0.0007 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 k = 0.0000 0.2887-0.9102 ( 6272 PWs) bands (ev): -58.3817 -58.3817 -58.3622 -58.3622 -58.3622 -58.3622 -30.7566 -30.7565 -30.7502 -30.7502 -30.7007 -30.7007 -27.4763 -27.4763 -27.4300 -27.4300 -27.3297 -27.3297 -27.3055 -27.3055 -27.2993 -27.2992 -27.2683 -27.2683 5.5501 5.5502 5.8056 5.8078 5.9305 5.9329 8.5918 8.5924 8.7843 8.7843 9.5947 9.5979 10.0155 10.0320 10.0847 10.0857 10.1678 10.1990 10.3327 10.3915 10.6462 10.7055 10.9631 10.9657 11.4984 11.5246 11.6072 11.6175 11.7378 11.7386 11.7759 11.8633 12.0069 12.0272 12.3680 12.3738 12.4396 12.4511 12.6973 12.7996 12.8247 12.8433 12.9883 13.0648 13.1377 13.1597 13.1780 13.1816 13.5065 13.5208 13.5616 13.5704 14.6604 14.6661 15.6003 15.6159 15.8684 15.8830 16.0587 16.1123 16.2778 16.3334 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 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 ( 6224 PWs) bands (ev): -58.3825 -58.3825 -58.3630 -58.3630 -58.3629 -58.3629 -30.7529 -30.7529 -30.7463 -30.7463 -30.6962 -30.6962 -27.4749 -27.4749 -27.4313 -27.4313 -27.3282 -27.3282 -27.2947 -27.2947 -27.2833 -27.2833 -27.2571 -27.2571 4.6237 4.6237 4.8212 4.8212 5.5961 5.5961 8.4476 8.4476 8.6957 8.6957 9.0917 9.0917 9.8446 9.8446 9.8708 9.8708 10.3372 10.3372 10.6843 10.6843 10.7521 10.7521 10.9321 10.9321 11.1482 11.1482 11.4453 11.4453 11.9094 11.9094 12.2979 12.2979 12.3159 12.3159 12.3317 12.3317 12.7482 12.7482 12.8270 12.8270 13.0376 13.0376 13.0875 13.0875 13.3656 13.3656 13.9215 13.9215 14.2459 14.2459 14.6355 14.6355 14.8577 14.8577 15.1456 15.1456 15.4007 15.4007 15.5558 15.5558 16.0262 16.0262 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 0.5708 0.5708 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 0.3034 ( 6228 PWs) bands (ev): -58.3823 -58.3823 -58.3628 -58.3628 -58.3627 -58.3627 -30.7540 -30.7536 -30.7477 -30.7471 -30.6973 -30.6972 -27.4753 -27.4749 -27.4312 -27.4310 -27.3283 -27.3283 -27.2983 -27.2973 -27.2871 -27.2871 -27.2601 -27.2599 4.8189 4.8197 5.0595 5.0620 5.6691 5.6723 8.6135 8.6413 8.9589 8.9609 9.1402 9.1492 9.6204 9.6741 10.2566 10.2761 10.3384 10.3458 10.6109 10.6206 10.6517 10.6952 11.0115 11.0301 11.0465 11.0796 11.3448 11.3561 11.4169 11.4285 11.9561 11.9603 12.1850 12.2700 12.3212 12.3566 12.3619 12.3944 12.5421 12.5431 12.9387 12.9995 13.0538 13.1099 13.1883 13.2635 14.3461 14.3638 14.4357 14.4671 14.4750 14.4799 15.0353 15.0605 15.3034 15.3674 15.4094 15.4726 15.6974 15.7317 15.9458 15.9462 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 0.0008 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 k = 0.0000-0.5774 0.6068 ( 6240 PWs) bands (ev): -58.3819 -58.3819 -58.3624 -58.3624 -58.3624 -58.3624 -30.7557 -30.7553 -30.7499 -30.7492 -30.6994 -30.6993 -27.4758 -27.4754 -27.4309 -27.4307 -27.3291 -27.3291 -27.3039 -27.3030 -27.2948 -27.2947 -27.2656 -27.2655 5.2653 5.2685 5.6292 5.6320 5.7884 5.7939 8.4096 8.4258 9.3207 9.3227 9.4368 9.4736 9.7734 9.7883 9.9091 9.9148 10.5273 10.5598 10.5942 10.6415 10.8359 10.8639 10.9530 10.9612 11.2615 11.2875 11.3534 11.3947 11.5104 11.5195 11.7024 11.7255 11.7513 11.8532 12.0793 12.1140 12.3910 12.4145 12.4270 12.4475 12.4524 12.5093 12.9203 12.9514 12.9597 13.0191 13.7639 13.7990 14.3529 14.3753 14.5031 14.5530 14.6632 14.6642 15.6776 15.6796 15.8516 15.8968 16.1218 16.1316 16.1757 16.1869 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 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9102 ( 6280 PWs) bands (ev): -58.3818 -58.3818 -58.3622 -58.3622 -58.3622 -58.3622 -30.7564 -30.7564 -30.7506 -30.7506 -30.7004 -30.7004 -27.4759 -27.4759 -27.4306 -27.4306 -27.3299 -27.3299 -27.3058 -27.3058 -27.2985 -27.2985 -27.2683 -27.2683 5.5515 5.5515 5.8139 5.8139 5.9988 5.9988 8.2175 8.2175 8.9973 8.9973 9.3099 9.3099 10.0750 10.0750 10.1421 10.1421 10.4198 10.4198 10.8014 10.8014 10.8349 10.8349 11.0351 11.0351 11.4637 11.4637 11.5220 11.5220 11.7529 11.7529 11.8012 11.8012 12.0328 12.0328 12.1420 12.1420 12.2646 12.2646 12.4433 12.4433 12.6868 12.6868 12.7957 12.7957 13.0334 13.0334 13.1758 13.1758 13.5362 13.5362 13.6112 13.6112 14.6814 14.6814 15.8052 15.8052 16.3057 16.3057 16.3880 16.3880 16.6858 16.6858 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 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 ( 6217 PWs) bands (ev): -58.3825 -58.3825 -58.3629 -58.3629 -58.3629 -58.3629 -30.7529 -30.7529 -30.7463 -30.7463 -30.6962 -30.6962 -27.4748 -27.4748 -27.4313 -27.4313 -27.3282 -27.3282 -27.2947 -27.2947 -27.2833 -27.2833 -27.2571 -27.2571 4.4888 4.4888 5.1216 5.1216 5.4168 5.4168 8.4916 8.4916 8.7583 8.7583 8.9069 8.9069 9.8523 9.8523 10.0760 10.0760 10.1565 10.1565 10.6737 10.6737 10.8190 10.8190 10.9433 10.9433 11.1417 11.1417 11.7890 11.7890 11.8863 11.8863 11.9495 11.9495 12.2343 12.2343 12.4256 12.4256 12.5945 12.5945 12.7094 12.7094 13.0611 13.0611 13.3463 13.3463 13.6854 13.6854 13.7595 13.7595 14.2517 14.2517 14.6510 14.6510 14.7262 14.7262 14.9708 14.9708 15.1971 15.1971 15.5807 15.5807 16.1790 16.1790 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 0.4633 0.4633 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 0.3034 ( 6235 PWs) bands (ev): -58.3823 -58.3823 -58.3627 -58.3627 -58.3627 -58.3627 -30.7539 -30.7537 -30.7477 -30.7471 -30.6973 -30.6972 -27.4752 -27.4750 -27.4312 -27.4311 -27.3283 -27.3283 -27.2983 -27.2973 -27.2871 -27.2871 -27.2600 -27.2599 4.7213 4.7218 5.2890 5.2911 5.5339 5.5362 8.6564 8.6705 8.9317 8.9357 9.0447 9.0517 9.7327 9.7633 10.2476 10.2494 10.2943 10.2993 10.6619 10.6817 10.7222 10.7299 10.8970 10.9474 11.0075 11.0315 11.5054 11.5417 11.6122 11.6260 11.8253 11.8623 12.0110 12.0207 12.2723 12.2979 12.3633 12.3983 12.5994 12.6254 12.8458 12.8843 13.1012 13.1068 13.2966 13.3744 14.2528 14.2628 14.6297 14.6505 14.7147 14.7201 14.9714 14.9720 15.0418 15.0494 15.3634 15.3718 15.5604 15.6057 15.9582 15.9713 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 0.4434 0.2770 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 0.6068 ( 6262 PWs) bands (ev): -58.3819 -58.3819 -58.3624 -58.3624 -58.3624 -58.3624 -30.7556 -30.7554 -30.7499 -30.7493 -30.6994 -30.6993 -27.4757 -27.4755 -27.4308 -27.4307 -27.3291 -27.3291 -27.3039 -27.3030 -27.2947 -27.2947 -27.2656 -27.2655 5.2490 5.2506 5.6873 5.6882 5.7526 5.7549 8.4724 8.4796 9.2229 9.2249 9.2364 9.2397 9.9689 9.9919 10.1780 10.1944 10.4036 10.4072 10.6046 10.6247 10.6260 10.6434 11.0204 11.0367 11.2549 11.2701 11.4198 11.5074 11.5101 11.5362 11.7446 11.7489 11.9179 11.9809 12.0135 12.0232 12.2167 12.2334 12.3466 12.3611 12.6173 12.6292 12.8894 12.8996 12.9659 13.0200 13.8597 13.8630 14.3705 14.3903 14.4702 14.4895 14.6746 14.6830 15.6839 15.6878 15.8865 15.9022 16.0085 16.0402 16.2224 16.2275 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9102 ( 6254 PWs) bands (ev): -58.3818 -58.3818 -58.3622 -58.3622 -58.3622 -58.3622 -30.7564 -30.7564 -30.7506 -30.7506 -30.7004 -30.7004 -27.4758 -27.4758 -27.4306 -27.4306 -27.3299 -27.3299 -27.3058 -27.3058 -27.2985 -27.2985 -27.2683 -27.2683 5.5513 5.5513 5.8508 5.8508 5.9551 5.9551 8.2324 8.2324 8.9809 8.9809 9.3393 9.3393 10.1457 10.1457 10.3031 10.3031 10.3979 10.3979 10.4655 10.4655 10.8044 10.8044 10.9060 10.9060 11.4774 11.4774 11.7524 11.7524 11.8136 11.8136 11.8554 11.8554 12.1338 12.1338 12.1595 12.1595 12.1987 12.1987 12.2832 12.2832 12.7137 12.7137 12.8062 12.8062 12.9939 12.9939 13.2276 13.2276 13.5317 13.5317 13.6127 13.6127 14.6102 14.6102 15.9385 15.9385 16.2723 16.2723 16.4538 16.4538 16.6563 16.6563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2497 ev ! total energy = -655.58223764 Ry Harris-Foulkes estimate = -655.58223764 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -293.07472351 Ry hartree contribution = 185.59684058 Ry xc contribution = -125.70282121 Ry ewald contribution = -422.40120860 Ry smearing contrib. (-TS) = -0.00032490 Ry convergence has been achieved in 49 iterations Writing output data file ZrSiRu.save init_run : 11.94s CPU 23.68s WALL ( 1 calls) electrons : 467.43s CPU 482.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 6.13s WALL ( 1 calls) potinit : 0.51s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 372.55s CPU 384.26s WALL ( 49 calls) sum_band : 68.64s CPU 69.90s WALL ( 49 calls) v_of_rho : 0.58s CPU 1.46s WALL ( 50 calls) v_h : 0.05s CPU 0.05s WALL ( 50 calls) v_xc : 0.53s CPU 1.05s WALL ( 50 calls) newd : 25.88s CPU 26.17s WALL ( 50 calls) mix_rho : 0.58s CPU 1.69s WALL ( 49 calls) Called by c_bands: init_us_2 : 0.77s CPU 1.08s WALL ( 1584 calls) cegterg : 353.98s CPU 365.21s WALL ( 784 calls) Called by sum_band: sum_band:bec : 7.85s CPU 7.92s WALL ( 784 calls) addusdens : 9.06s CPU 9.07s WALL ( 49 calls) Called by *egterg: h_psi : 201.13s CPU 205.56s WALL ( 2203 calls) s_psi : 29.09s CPU 29.33s WALL ( 2203 calls) g_psi : 0.32s CPU 0.32s WALL ( 1403 calls) cdiaghg : 64.87s CPU 65.11s WALL ( 2187 calls) cegterg:over : 25.64s CPU 25.86s WALL ( 1403 calls) cegterg:upda : 5.65s CPU 6.12s WALL ( 1403 calls) cegterg:last : 4.22s CPU 4.40s WALL ( 784 calls) Called by h_psi: h_psi:vloc : 143.39s CPU 145.77s WALL ( 2203 calls) h_psi:vnl : 57.46s CPU 59.39s WALL ( 2203 calls) add_vuspsi : 24.10s CPU 25.00s WALL ( 2203 calls) General routines calbec : 48.12s CPU 49.11s WALL ( 2987 calls) fft : 1.88s CPU 3.01s WALL ( 1534 calls) ffts : 0.20s CPU 0.30s WALL ( 396 calls) fftw : 166.36s CPU 169.86s WALL ( 729624 calls) interpolate : 0.57s CPU 0.68s WALL ( 396 calls) Parallel routines fft_scatter : 105.16s CPU 106.73s WALL ( 731554 calls) PWSCF : 8m 7.33s CPU 9m 0.00s WALL This run was terminated on: 19: 4: 0 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=