Program PWSCF v.5.1.1 starts on 3Nov2015 at 20:29:50 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 57 32 9 2514 1089 164 Max 58 33 10 2518 1114 166 Sum 2751 1577 449 120747 52785 7933 bravais-lattice index = 14 lattice parameter (alat) = 9.3283 a.u. unit-cell volume = 1012.5829 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 9.328254 celldm(2)= 1.141361 celldm(3)= 1.248384 celldm(4)= 0.078285 celldm(5)= -0.370395 celldm(6)= -0.330679 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.377424 1.077152 0.000000 ) a(3) = ( -0.462396 -0.058464 1.158117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.350391 0.416953 ) b(2) = ( 0.000000 0.928374 0.046866 ) b(3) = ( 0.000000 0.000000 0.863470 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ru 16.00 101.07000 Ru( 1.00) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 42 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 0.2158676), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4317352), wk = 0.0125000 k( 4) = ( 0.0000000 0.2320936 0.0117165), wk = 0.0250000 k( 5) = ( 0.0000000 0.2320936 0.2275841), wk = 0.0250000 k( 6) = ( 0.0000000 0.2320936 -0.4200187), wk = 0.0250000 k( 7) = ( 0.0000000 0.2320936 -0.2041511), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4641872 -0.0234329), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4641872 0.1924346), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4641872 -0.4551681), wk = 0.0125000 k( 11) = ( 0.2000000 0.0700782 0.0833907), wk = 0.0250000 k( 12) = ( 0.2000000 0.0700782 0.2992583), wk = 0.0250000 k( 13) = ( 0.2000000 0.0700782 -0.3483445), wk = 0.0250000 k( 14) = ( 0.2000000 0.0700782 -0.1324769), wk = 0.0250000 k( 15) = ( 0.2000000 0.3021718 0.0951071), wk = 0.0250000 k( 16) = ( 0.2000000 0.3021718 0.3109747), wk = 0.0250000 k( 17) = ( 0.2000000 0.3021718 -0.3366280), wk = 0.0250000 k( 18) = ( 0.2000000 0.3021718 -0.1207604), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3941090 0.0599577), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3941090 0.2758253), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3941090 -0.3717774), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3941090 -0.1559099), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1620154 0.0716742), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1620154 0.2875418), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1620154 -0.3600610), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1620154 -0.1441934), wk = 0.0250000 k( 27) = ( 0.4000000 0.1401564 0.1667813), wk = 0.0250000 k( 28) = ( 0.4000000 0.1401564 0.3826489), wk = 0.0250000 k( 29) = ( 0.4000000 0.1401564 -0.2649538), wk = 0.0250000 k( 30) = ( 0.4000000 0.1401564 -0.0490863), wk = 0.0250000 k( 31) = ( 0.4000000 0.3722500 0.1784978), wk = 0.0250000 k( 32) = ( 0.4000000 0.3722500 0.3943654), wk = 0.0250000 k( 33) = ( 0.4000000 0.3722500 -0.2532374), wk = 0.0250000 k( 34) = ( 0.4000000 0.3722500 -0.0373698), wk = 0.0250000 k( 35) = ( 0.4000000 -0.3240308 0.1433484), wk = 0.0250000 k( 36) = ( 0.4000000 -0.3240308 0.3592160), wk = 0.0250000 k( 37) = ( 0.4000000 -0.3240308 -0.2883868), wk = 0.0250000 k( 38) = ( 0.4000000 -0.3240308 -0.0725192), wk = 0.0250000 k( 39) = ( 0.4000000 -0.0919372 0.1550649), wk = 0.0250000 k( 40) = ( 0.4000000 -0.0919372 0.3709325), wk = 0.0250000 k( 41) = ( 0.4000000 -0.0919372 -0.2766703), wk = 0.0250000 k( 42) = ( 0.4000000 -0.0919372 -0.0608027), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 120747 G-vectors FFT dimensions: ( 60, 72, 72) Smooth grid: 52785 G-vectors FFT dimensions: ( 45, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 284, 62) NL pseudopotentials 0.66 Mb ( 142, 306) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2516) G-vector shells 0.02 Mb ( 2449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 284, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.58 Mb ( 306, 2, 62) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99652, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 49.8 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 80.5 secs total energy = -298.94309615 Ry Harris-Foulkes estimate = -299.39780988 Ry estimated scf accuracy < 1.12029479 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.6 negative rho (up, down): 1.216E-02 0.000E+00 total cpu time spent up to now is 107.8 secs total energy = -299.08976551 Ry Harris-Foulkes estimate = -299.37824151 Ry estimated scf accuracy < 1.51050717 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 130.1 secs total energy = -299.06322009 Ry Harris-Foulkes estimate = -299.23496420 Ry estimated scf accuracy < 1.50486710 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 1.0 negative rho (up, down): 1.266E-03 0.000E+00 total cpu time spent up to now is 152.6 secs total energy = -299.14144742 Ry Harris-Foulkes estimate = -299.08289422 Ry estimated scf accuracy < 0.10687039 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.9 total cpu time spent up to now is 178.3 secs total energy = -299.13592140 Ry Harris-Foulkes estimate = -299.15598669 Ry estimated scf accuracy < 0.13485342 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 200.8 secs total energy = -299.15976805 Ry Harris-Foulkes estimate = -299.13718070 Ry estimated scf accuracy < 0.04578305 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-05, avg # of iterations = 1.5 total cpu time spent up to now is 222.6 secs total energy = -299.16302785 Ry Harris-Foulkes estimate = -299.16022427 Ry estimated scf accuracy < 0.02909467 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 3.2 total cpu time spent up to now is 246.3 secs total energy = -299.18963250 Ry Harris-Foulkes estimate = -299.16362459 Ry estimated scf accuracy < 0.00296069 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-06, avg # of iterations = 7.6 total cpu time spent up to now is 280.8 secs total energy = -299.20160790 Ry Harris-Foulkes estimate = -299.18984392 Ry estimated scf accuracy < 0.00229296 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 301.8 secs total energy = -299.20809224 Ry Harris-Foulkes estimate = -299.20165216 Ry estimated scf accuracy < 0.00561236 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 326.1 secs total energy = -299.20692818 Ry Harris-Foulkes estimate = -299.20817866 Ry estimated scf accuracy < 0.02221475 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 347.1 secs total energy = -299.20238391 Ry Harris-Foulkes estimate = -299.20695306 Ry estimated scf accuracy < 0.03050626 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 368.1 secs total energy = -299.20358871 Ry Harris-Foulkes estimate = -299.20243013 Ry estimated scf accuracy < 0.01305678 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 390.6 secs total energy = -299.20595502 Ry Harris-Foulkes estimate = -299.20360170 Ry estimated scf accuracy < 0.00745840 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 413.8 secs total energy = -299.20832727 Ry Harris-Foulkes estimate = -299.20596742 Ry estimated scf accuracy < 0.00334176 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 435.3 secs total energy = -299.21415105 Ry Harris-Foulkes estimate = -299.20837282 Ry estimated scf accuracy < 0.00001551 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.3 total cpu time spent up to now is 470.4 secs total energy = -299.21549283 Ry Harris-Foulkes estimate = -299.21417823 Ry estimated scf accuracy < 0.00128486 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 492.8 secs total energy = -299.21623162 Ry Harris-Foulkes estimate = -299.21549372 Ry estimated scf accuracy < 0.00111054 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 521.2 secs total energy = -299.21714047 Ry Harris-Foulkes estimate = -299.21623471 Ry estimated scf accuracy < 0.00036037 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 543.0 secs total energy = -299.21780529 Ry Harris-Foulkes estimate = -299.21714127 Ry estimated scf accuracy < 0.00023792 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 566.3 secs total energy = -299.21830461 Ry Harris-Foulkes estimate = -299.21780564 Ry estimated scf accuracy < 0.00035664 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 593.5 secs total energy = -299.21795040 Ry Harris-Foulkes estimate = -299.21831206 Ry estimated scf accuracy < 0.00223765 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 619.4 secs total energy = -299.21777690 Ry Harris-Foulkes estimate = -299.21795336 Ry estimated scf accuracy < 0.00087446 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.3 total cpu time spent up to now is 644.5 secs total energy = -299.21855967 Ry Harris-Foulkes estimate = -299.21779169 Ry estimated scf accuracy < 0.00009576 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 668.5 secs total energy = -299.21873045 Ry Harris-Foulkes estimate = -299.21856279 Ry estimated scf accuracy < 0.00006800 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 687.8 secs total energy = -299.21870568 Ry Harris-Foulkes estimate = -299.21873086 Ry estimated scf accuracy < 0.00022120 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 708.5 secs total energy = -299.21885806 Ry Harris-Foulkes estimate = -299.21870767 Ry estimated scf accuracy < 0.00000038 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.2 total cpu time spent up to now is 732.1 secs total energy = -299.21888511 Ry Harris-Foulkes estimate = -299.21885834 Ry estimated scf accuracy < 0.00004098 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 754.9 secs total energy = -299.21894553 Ry Harris-Foulkes estimate = -299.21888536 Ry estimated scf accuracy < 0.00000229 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.1 total cpu time spent up to now is 777.9 secs total energy = -299.21894790 Ry Harris-Foulkes estimate = -299.21894591 Ry estimated scf accuracy < 0.00006467 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 1.0 total cpu time spent up to now is 795.8 secs total energy = -299.21894338 Ry Harris-Foulkes estimate = -299.21894790 Ry estimated scf accuracy < 0.00006334 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 817.9 secs total energy = -299.21895769 Ry Harris-Foulkes estimate = -299.21894351 Ry estimated scf accuracy < 0.00001816 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 1.0 total cpu time spent up to now is 835.8 secs total energy = -299.21897509 Ry Harris-Foulkes estimate = -299.21895769 Ry estimated scf accuracy < 0.00001343 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 858.1 secs total energy = -299.21896414 Ry Harris-Foulkes estimate = -299.21897529 Ry estimated scf accuracy < 0.00007126 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 879.6 secs total energy = -299.21896007 Ry Harris-Foulkes estimate = -299.21896424 Ry estimated scf accuracy < 0.00002597 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.2 total cpu time spent up to now is 904.1 secs total energy = -299.21898437 Ry Harris-Foulkes estimate = -299.21896051 Ry estimated scf accuracy < 0.00000282 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 925.3 secs total energy = -299.21899410 Ry Harris-Foulkes estimate = -299.21898438 Ry estimated scf accuracy < 0.00000023 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 945.6 secs total energy = -299.21899681 Ry Harris-Foulkes estimate = -299.21899412 Ry estimated scf accuracy < 0.00000149 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 964.8 secs total energy = -299.21899613 Ry Harris-Foulkes estimate = -299.21899682 Ry estimated scf accuracy < 0.00000408 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 986.2 secs total energy = -299.21899899 Ry Harris-Foulkes estimate = -299.21899618 Ry estimated scf accuracy < 0.00000007 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1006.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6603 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -4.5956 -4.5956 -1.5757 -1.5757 -1.4676 -1.4676 -1.1320 -1.1320 0.8654 0.8654 1.9584 1.9584 2.3474 2.3474 3.9433 3.9433 4.2671 4.2671 4.4312 4.4312 4.6327 4.6327 5.0205 5.0205 5.3894 5.3894 5.5498 5.5498 6.3100 6.3100 6.4033 6.4033 6.7765 6.7765 7.0490 7.0490 7.4101 7.4101 8.3466 8.3466 8.9004 8.9004 9.1769 9.1769 11.5345 11.5345 11.8139 11.8139 12.2697 12.2697 12.6301 12.6301 12.9342 12.9343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2159 ( 6603 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -4.3921 -4.3914 -2.4997 -2.4973 -1.0982 -1.0959 -0.9877 -0.9832 1.1554 1.1588 1.7880 1.7955 2.3768 2.3802 3.8833 3.8886 4.3833 4.3944 4.5131 4.5150 4.7123 4.7209 5.0013 5.0056 5.2708 5.2756 5.7096 5.7170 5.9705 5.9800 6.4870 6.5001 7.3391 7.3525 7.7314 7.7437 7.9212 7.9470 8.0541 8.0763 8.3403 8.3464 9.0082 9.0115 10.8935 10.9301 11.2327 11.2489 11.5178 11.5316 12.1643 12.1797 12.3544 12.3630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4317 ( 6600 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -4.0360 -4.0360 -3.1840 -3.1840 -1.0576 -1.0576 -0.8325 -0.8325 1.2688 1.2688 1.5967 1.5967 2.6258 2.6258 3.9886 3.9886 4.1102 4.1102 4.2013 4.2013 4.8742 4.8742 5.3947 5.3947 5.6654 5.6654 5.8737 5.8737 6.2418 6.2418 6.6048 6.6048 7.2081 7.2081 7.4958 7.4958 7.8757 7.8757 8.0630 8.0630 8.4454 8.4454 8.8597 8.8597 10.8193 10.8193 11.0335 11.0335 11.4324 11.4324 11.5558 11.5558 11.9088 11.9088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2321 0.0117 ( 6607 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -4.3245 -4.3240 -2.3251 -2.3224 -1.4902 -1.4866 -1.0221 -1.0165 1.1331 1.1369 1.7250 1.7268 2.5134 2.5164 3.6780 3.6792 4.2142 4.2174 4.3669 4.3702 4.8391 4.8419 5.3153 5.3298 5.5089 5.5244 5.8930 5.9016 6.1490 6.1686 6.6084 6.6146 6.8675 6.8891 7.6450 7.6651 7.8007 7.8284 8.3912 8.3997 8.7767 8.7968 8.9391 8.9636 11.0719 11.0831 11.4600 11.4768 11.8109 11.8353 12.3415 12.3560 12.5299 12.5328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2321 0.2276 ( 6592 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -4.0995 -4.0987 -2.5010 -2.4986 -2.0130 -2.0118 -0.8674 -0.8624 1.3840 1.3891 1.6882 1.6918 2.5692 2.5705 3.6213 3.6251 4.4648 4.4690 4.7377 4.7455 4.8935 4.8991 5.0763 5.0947 5.3308 5.3355 6.0930 6.0971 6.4788 6.4849 6.9448 6.9630 7.2672 7.3060 7.4493 7.4568 7.8295 7.8754 7.9306 7.9595 8.3858 8.4024 8.6991 8.7178 11.0192 11.0595 11.1305 11.1705 11.6228 11.6359 11.8219 11.8409 12.2137 12.2199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2321-0.4200 ( 6589 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -3.7799 -3.7794 -2.9596 -2.9586 -1.8965 -1.8951 -1.1584 -1.1549 1.1919 1.2003 1.9519 1.9556 2.5065 2.5078 4.0370 4.0379 4.4333 4.4401 4.9054 4.9105 5.2419 5.2532 5.3773 5.3835 5.6797 5.6912 6.0491 6.0560 6.4452 6.4486 6.8641 6.8950 7.1023 7.1346 7.3283 7.3477 7.6170 7.6305 8.0506 8.0985 8.1713 8.1934 8.4688 8.4847 10.8034 10.8191 11.0294 11.0624 11.2520 11.2747 11.6663 11.6897 12.0024 12.0293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2321-0.2042 ( 6587 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -4.1501 -4.1492 -2.3195 -2.3174 -1.9249 -1.9244 -1.1344 -1.1315 1.3610 1.3655 1.5773 1.5812 2.5222 2.5239 4.0077 4.0124 4.3325 4.3398 4.8337 4.8401 5.0338 5.0415 5.1631 5.1805 5.5028 5.5163 5.8861 5.8997 6.1204 6.1297 6.8108 6.8205 7.3463 7.3725 7.4132 7.4334 7.8199 7.8627 8.1514 8.1624 8.2756 8.2944 8.8460 8.8527 11.0189 11.0336 11.2476 11.2639 11.5378 11.5534 11.8190 11.8360 12.1366 12.1557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4642-0.0234 ( 6604 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -3.6955 -3.6955 -3.3225 -3.3225 -1.3706 -1.3706 -1.0015 -1.0015 1.1562 1.1562 1.5585 1.5585 2.7505 2.7505 3.3833 3.3833 3.7611 3.7611 4.5407 4.5407 5.4018 5.4018 5.6269 5.6269 5.9788 5.9788 6.0926 6.0926 6.2820 6.2820 6.8687 6.8687 7.2974 7.2974 7.6054 7.6054 7.8058 7.8058 8.3476 8.3476 8.5855 8.5855 8.7227 8.7227 10.7339 10.7339 11.1148 11.1148 11.5057 11.5057 12.1650 12.1650 12.3157 12.3157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4642 0.1924 ( 6599 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4198 -31.4198 -3.4943 -3.4933 -3.1761 -3.1747 -1.9114 -1.9080 -1.3144 -1.3092 1.2000 1.2059 1.5244 1.5282 3.2647 3.2680 3.4991 3.5071 4.1925 4.1962 4.8545 4.8610 5.2724 5.2766 5.5695 5.5799 5.9780 5.9880 6.2453 6.2492 6.4879 6.4910 6.6708 6.6753 7.3315 7.3714 7.5270 7.5534 7.7888 7.8305 8.0923 8.1294 8.3308 8.3788 8.4621 8.4814 10.8998 10.9169 11.0886 11.0980 11.3446 11.3606 11.5064 11.5189 11.8312 11.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4642-0.4552 ( 6574 PWs) bands (ev): -62.4448 -62.4448 -34.8286 -34.8286 -31.4894 -31.4894 -31.4198 -31.4198 -3.0681 -3.0681 -3.0084 -3.0084 -2.5630 -2.5630 -1.6525 -1.6525 1.0326 1.0326 1.6843 1.6843 3.3309 3.3309 4.1752 4.1752 4.8364 4.8364 5.0564 5.0564 5.3226 5.3226 5.6359 5.6359 5.8748 5.8748 6.1705 6.1705 6.2808 6.2808 6.7706 6.7706 7.1928 7.1928 7.3909 7.3909 7.6522 7.6522 8.0094 8.0094 8.2733 8.2733 8.4278 8.4278 10.6189 10.6189 11.0244 11.0244 11.0787 11.0787 11.2191 11.2191 11.6813 11.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0701 0.0834 ( 6598 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -4.3517 -4.3510 -2.0290 -2.0268 -1.3913 -1.3905 -1.1800 -1.1764 1.0072 1.0110 1.7498 1.7539 2.0487 2.0518 3.5069 3.5084 4.2629 4.2671 4.3947 4.3987 4.7754 4.7777 5.3693 5.3778 5.4623 5.4747 5.8368 5.8438 6.2021 6.2347 6.9614 6.9832 7.1068 7.1307 7.3338 7.3476 7.9046 7.9309 8.0951 8.1151 8.5971 8.6111 9.0745 9.0839 11.0787 11.1224 11.3012 11.3196 11.6732 11.6990 12.2931 12.3000 12.4487 12.4605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0701 0.2993 ( 6604 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -4.0235 -4.0226 -2.7959 -2.7938 -1.4652 -1.4642 -0.9692 -0.9645 1.0866 1.0888 1.7920 1.7979 2.3906 2.3942 3.4588 3.4611 4.1059 4.1123 4.5792 4.5820 5.1318 5.1347 5.4543 5.4617 5.5423 5.5468 5.8851 5.8993 6.4466 6.4663 6.5701 6.5803 7.0963 7.1253 7.3966 7.4010 7.9537 7.9828 8.1453 8.1915 8.2903 8.3247 8.7578 8.7824 11.0178 11.0333 11.2503 11.2711 11.6372 11.6643 11.8053 11.8068 12.3317 12.3383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0701-0.3483 ( 6591 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.9346 -3.9337 -2.8970 -2.8950 -1.4761 -1.4744 -1.0252 -1.0208 1.3298 1.3358 1.5322 1.5347 2.5509 2.5543 3.4192 3.4206 3.9000 3.9030 4.4343 4.4378 4.8749 4.8772 5.5914 5.5938 5.7739 5.7801 6.2054 6.2131 6.4029 6.4226 6.7924 6.8075 7.0611 7.0771 7.5990 7.6143 7.8781 7.8943 8.0597 8.0806 8.4268 8.4536 8.7157 8.7237 10.9688 10.9765 11.2713 11.2813 11.8296 11.8544 11.9618 11.9744 12.2996 12.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0701-0.1325 ( 6602 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -4.3071 -4.3063 -1.9993 -1.9981 -1.5384 -1.5374 -1.2304 -1.2266 1.2332 1.2351 1.7493 1.7541 2.0037 2.0064 3.7142 3.7179 3.9082 3.9092 3.9581 3.9679 4.7037 4.7078 5.3026 5.3052 5.7128 5.7223 6.1312 6.1359 6.7309 6.7405 6.8841 6.9088 7.2182 7.2310 7.3748 7.4196 7.8859 7.9076 8.1599 8.1683 8.5994 8.6393 8.8320 8.8476 11.1094 11.1276 11.4438 11.4714 11.7881 11.7993 12.2135 12.2244 12.4276 12.4375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3022 0.0951 ( 6586 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.9442 -3.9431 -2.4922 -2.4901 -1.9622 -1.9617 -1.0744 -1.0703 1.2378 1.2437 1.7074 1.7119 2.2804 2.2846 3.0894 3.0916 4.5115 4.5140 4.7583 4.7618 5.1202 5.1283 5.3653 5.3697 5.7611 5.7658 6.2621 6.2820 6.4341 6.4529 6.7014 6.7198 7.0342 7.0485 7.4239 7.4358 7.5705 7.5766 8.1692 8.1870 8.3765 8.3945 8.9031 8.9208 11.1406 11.1651 11.5224 11.5680 11.6860 11.7258 12.3273 12.3364 12.6758 12.6889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3022 0.3110 ( 6583 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.6058 -3.6046 -2.6198 -2.6185 -2.3043 -2.3027 -1.3001 -1.2945 0.7095 0.7137 2.2142 2.2151 2.8176 2.8199 3.1857 3.1896 4.7535 4.7577 5.0707 5.0827 5.2974 5.3029 5.4623 5.4754 5.7159 5.7208 5.9968 6.0047 6.2563 6.2646 6.6296 6.6471 7.2915 7.3331 7.4771 7.4961 7.6242 7.6497 8.1596 8.1875 8.2266 8.2649 8.5987 8.6155 10.8776 10.8895 11.2445 11.2900 11.5626 11.5740 11.6884 11.7097 12.1484 12.1556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3022-0.3366 ( 6577 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.5627 -3.5620 -2.5808 -2.5782 -2.1882 -2.1867 -1.6014 -1.5962 0.6430 0.6474 2.4103 2.4149 2.6443 2.6488 3.4831 3.4860 4.4805 4.4823 4.8522 4.8560 5.2873 5.2959 5.4781 5.4893 5.8200 5.8250 6.1430 6.1496 6.3122 6.3172 6.7524 6.7569 7.3440 7.3611 7.6201 7.6509 7.8272 7.8505 7.9866 8.0270 8.3206 8.3386 8.7379 8.7528 10.8229 10.8402 11.1983 11.2043 11.5034 11.5100 11.7668 11.7752 12.1082 12.1156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3022-0.1208 ( 6578 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.9194 -3.9183 -2.4050 -2.4039 -1.7046 -1.7004 -1.6017 -1.5978 1.2553 1.2623 1.8526 1.8570 2.0687 2.0734 3.5405 3.5461 4.2718 4.2787 4.7904 4.7975 5.0035 5.0082 5.3751 5.3900 5.5072 5.5214 6.1157 6.1236 6.5352 6.5419 6.7750 6.7841 7.1112 7.1222 7.7468 7.7723 7.8933 7.9044 8.3771 8.4009 8.5873 8.6119 8.7890 8.8042 11.0189 11.0258 11.2209 11.2402 11.5789 11.5910 12.1453 12.1539 12.2918 12.2991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941 0.0600 ( 6581 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.6449 -3.6441 -3.0113 -3.0100 -1.7075 -1.7048 -1.1486 -1.1431 0.9765 0.9837 1.7071 1.7092 2.4302 2.4329 3.1847 3.1867 4.1614 4.1624 4.6647 4.6742 5.3564 5.3722 5.5577 5.5663 5.7057 5.7269 6.0734 6.1028 6.4738 6.4823 6.6628 6.6695 7.4040 7.4360 7.6779 7.7080 8.0857 8.1005 8.3195 8.3366 8.5328 8.5842 8.6845 8.7326 10.9774 10.9918 11.4768 11.4917 11.7810 11.7830 12.2850 12.2996 12.4609 12.4749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941 0.2758 ( 6606 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.3784 -3.3771 -2.7658 -2.7636 -2.1316 -2.1302 -1.7256 -1.7211 0.6476 0.6523 2.1922 2.1940 2.5197 2.5230 3.8147 3.8169 4.4100 4.4139 5.1326 5.1375 5.3103 5.3301 5.4913 5.5064 5.7068 5.7123 6.2222 6.2330 6.7308 6.7421 6.7961 6.8081 7.1765 7.2039 7.5060 7.5534 7.7874 7.8211 8.0547 8.0963 8.2809 8.3035 8.3952 8.4076 11.0356 11.0445 11.2370 11.2512 11.3517 11.3681 11.7920 11.7994 11.9419 11.9668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941-0.3718 ( 6576 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.1834 -3.1824 -2.7604 -2.7594 -2.3894 -2.3878 -1.7763 -1.7745 0.6788 0.6822 2.2390 2.2421 2.7657 2.7685 3.3278 3.3297 4.5143 4.5162 5.2357 5.2478 5.3919 5.4028 5.6797 5.6982 5.9064 5.9087 6.0092 6.0172 6.3937 6.3964 6.9880 6.9908 7.2520 7.2878 7.5909 7.6118 7.8148 7.8310 7.9591 7.9758 8.3276 8.3588 8.6047 8.6152 10.7705 10.7808 10.9701 10.9849 11.4990 11.5119 11.7840 11.7980 12.0758 12.0891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941-0.1559 ( 6589 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.5519 -3.5517 -2.9924 -2.9909 -1.8516 -1.8490 -1.2817 -1.2780 1.1838 1.1911 1.7230 1.7310 2.3901 2.3939 3.0201 3.0224 4.4986 4.5079 4.7673 4.7703 4.9352 4.9452 5.4287 5.4409 5.6376 5.6525 6.2598 6.2666 6.7789 6.7829 6.8852 6.8878 7.2183 7.2544 7.6157 7.6551 8.0407 8.0614 8.3409 8.3540 8.6498 8.6790 8.8203 8.8470 11.1722 11.1777 11.3799 11.3894 11.5439 11.5505 11.9507 11.9563 12.5400 12.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1620 0.0717 ( 6612 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -4.2440 -4.2433 -2.1274 -2.1250 -1.5910 -1.5875 -1.0929 -1.0900 0.9719 0.9799 1.7807 1.7898 1.9497 1.9600 3.4620 3.4653 4.1281 4.1349 4.4597 4.4688 4.9346 4.9518 5.1733 5.1947 5.7736 5.7862 6.0716 6.0888 6.1447 6.1563 6.6992 6.7071 7.2280 7.2522 7.6346 7.6512 7.8256 7.8612 8.5089 8.5212 8.7652 8.7722 8.9042 8.9089 11.3160 11.3398 11.7933 11.8199 11.9766 11.9922 12.2929 12.3102 12.6103 12.6193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1620 0.2875 ( 6595 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.9459 -3.9449 -2.6120 -2.6097 -1.6983 -1.6976 -1.2391 -1.2369 1.2699 1.2787 1.7155 1.7196 2.0321 2.0335 3.7289 3.7310 4.4008 4.4034 4.6199 4.6257 4.8664 4.8719 5.3673 5.3752 5.8149 5.8203 6.4919 6.5078 6.6885 6.7093 6.7810 6.7994 7.0667 7.0728 7.1260 7.1570 7.4507 7.4846 8.0196 8.0411 8.1796 8.1971 8.8917 8.8962 11.1756 11.1840 11.6601 11.6799 11.8005 11.8301 12.3137 12.3331 12.5501 12.5579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1620-0.3601 ( 6585 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -3.7975 -3.7966 -2.8558 -2.8538 -1.6575 -1.6563 -1.2681 -1.2662 1.3321 1.3350 1.6315 1.6393 2.3670 2.3688 3.5035 3.5061 4.1133 4.1169 4.6091 4.6147 5.1081 5.1140 5.5107 5.5131 5.7861 5.7941 5.9944 5.9959 6.4364 6.4488 6.6062 6.6175 7.4455 7.4956 7.6025 7.6440 7.9199 7.9633 8.0958 8.1562 8.2933 8.3151 8.8152 8.8272 10.7019 10.7116 11.3029 11.3473 11.6883 11.7180 12.3664 12.3817 12.4455 12.4641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1620-0.1442 ( 6606 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4199 -31.4199 -4.1712 -4.1707 -2.1813 -2.1778 -1.8091 -1.8063 -1.0050 -1.0004 1.0950 1.0973 1.7101 1.7136 2.2277 2.2308 3.3963 3.3984 4.0017 4.0066 4.4000 4.4068 4.7728 4.7783 4.8522 4.8541 5.7822 5.7873 6.1268 6.1346 6.4647 6.4746 6.7213 6.7268 7.6115 7.6515 7.8177 7.8776 7.9748 8.0059 8.5032 8.5718 8.6318 8.6615 8.8309 8.8695 11.2884 11.3018 11.5288 11.5443 11.8920 11.8982 12.1298 12.1412 12.4394 12.4449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1402 0.1668 ( 6615 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.6720 -3.6708 -2.7444 -2.7429 -1.7484 -1.7462 -1.1437 -1.1420 0.7827 0.7866 1.7416 1.7449 2.2416 2.2461 3.2867 3.2895 3.9737 3.9744 4.2065 4.2120 5.2210 5.2271 5.4334 5.4380 5.8150 5.8468 6.0398 6.0637 6.3721 6.3929 6.8525 6.8606 7.4722 7.4987 7.6207 7.6341 7.9228 7.9526 8.2515 8.2870 8.5743 8.5900 8.8317 8.8502 11.3007 11.3168 11.5572 11.5708 11.9991 12.0114 12.3572 12.3665 12.4569 12.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1402 0.3826 ( 6597 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.3225 -3.3213 -3.0465 -3.0458 -1.9906 -1.9895 -1.1567 -1.1541 0.9078 0.9102 1.9755 1.9788 2.2415 2.2464 3.1529 3.1547 3.7730 3.7784 4.2292 4.2384 5.2885 5.2948 5.5527 5.5582 5.8397 5.8511 6.5026 6.5187 6.6528 6.6717 6.8874 6.9017 7.0383 7.0726 7.4753 7.4862 7.7550 7.7678 8.3006 8.3333 8.4691 8.5056 8.7306 8.7406 11.4174 11.4436 11.7844 11.8095 12.0975 12.1107 12.3287 12.3555 12.6850 12.6923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1402-0.2650 ( 6582 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.5634 -3.5624 -2.6606 -2.6583 -1.9807 -1.9777 -1.2768 -1.2731 0.9814 0.9839 1.7290 1.7339 2.3687 2.3715 2.9777 2.9785 3.7350 3.7371 4.1628 4.1691 5.1442 5.1501 5.5068 5.5202 5.9831 5.9885 6.1430 6.1503 6.6224 6.6298 7.0761 7.0837 7.5143 7.5482 7.7533 7.7772 7.9915 8.0072 8.3814 8.4253 8.6548 8.6977 8.8432 8.8609 10.9036 10.9192 11.4263 11.4380 12.1366 12.1466 12.4729 12.4779 12.7137 12.7230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1402-0.0491 ( 6606 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.7782 -3.7772 -2.4539 -2.4529 -1.7711 -1.7679 -1.3141 -1.3116 1.0222 1.0269 1.7086 1.7147 1.9977 2.0044 3.2297 3.2324 3.4308 3.4343 4.4489 4.4504 5.0506 5.0541 5.3461 5.3520 5.9210 5.9239 6.1016 6.1137 6.9223 6.9437 7.1280 7.1366 7.4251 7.4654 7.7616 7.7725 7.9412 7.9559 8.3194 8.3483 8.5770 8.6121 8.9888 9.0079 10.9577 10.9713 11.6578 11.6783 11.8251 11.8406 12.0433 12.0493 12.4357 12.4482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3722 0.1785 ( 6608 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.2263 -3.2254 -2.8557 -2.8544 -2.2926 -2.2891 -1.2565 -1.2527 0.8328 0.8359 1.7786 1.7797 2.4646 2.4669 2.8411 2.8422 4.3779 4.3864 4.8229 4.8293 5.0623 5.0768 5.4684 5.4897 5.7528 5.7650 5.9873 5.9966 6.2380 6.2432 7.0490 7.0630 7.2866 7.3061 7.6126 7.6320 8.1303 8.1472 8.3220 8.3531 8.5105 8.5368 8.8376 8.8762 11.4818 11.4897 11.5953 11.6042 11.8587 11.8737 12.4659 12.4761 12.5849 12.5885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3722 0.3944 ( 6600 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.0628 -3.0618 -2.8475 -2.8455 -2.3003 -2.2974 -1.5304 -1.5279 0.6369 0.6412 1.9840 1.9867 2.3498 2.3534 2.8217 2.8250 4.1430 4.1478 5.1518 5.1636 5.2926 5.3056 5.4223 5.4256 6.1298 6.1369 6.3814 6.3894 6.6350 6.6459 6.8213 6.8342 7.3456 7.3647 7.5839 7.6127 7.8752 7.8979 8.1396 8.1907 8.4249 8.4280 8.6846 8.7229 11.2522 11.2658 11.4681 11.4823 11.6004 11.6159 12.2884 12.2989 12.5512 12.5610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3722-0.2532 ( 6582 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.2065 -3.2060 -2.6610 -2.6606 -2.0791 -2.0779 -1.8496 -1.8466 0.9263 0.9300 1.6200 1.6231 2.4797 2.4875 2.9608 2.9635 4.0879 4.0915 4.6178 4.6214 5.2437 5.2534 5.5258 5.5384 6.0162 6.0187 6.3991 6.4043 6.5566 6.5615 6.9574 6.9666 7.2462 7.2525 7.6143 7.6283 8.0803 8.1014 8.3767 8.4025 8.6358 8.6629 8.8653 8.8890 11.3437 11.3617 11.5595 11.5780 11.8495 11.8679 12.3533 12.3577 12.7183 12.7301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3722-0.0374 ( 6583 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.3360 -3.3351 -2.6691 -2.6679 -2.2022 -2.1992 -1.5250 -1.5219 1.2579 1.2647 1.7542 1.7573 2.2486 2.2534 2.7543 2.7562 4.3161 4.3204 4.6242 4.6279 4.8674 4.8739 5.1923 5.1958 5.6330 5.6419 6.3538 6.3628 6.6746 6.6844 6.8279 6.8363 7.4141 7.4412 7.6816 7.6918 8.1391 8.1643 8.3773 8.4262 8.7145 8.7712 8.9370 8.9520 11.2862 11.2967 11.7942 11.8128 12.0795 12.0938 12.5091 12.5164 12.7855 12.7985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3240 0.1433 ( 6598 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.2999 -3.2986 -2.6621 -2.6616 -2.2804 -2.2799 -1.3215 -1.3191 0.7083 0.7151 1.5593 1.5658 2.2870 2.2894 3.0616 3.0647 4.1112 4.1163 4.7059 4.7094 5.3440 5.3470 5.6047 5.6144 5.7859 5.7938 6.2757 6.2919 6.7871 6.8023 7.0927 7.1027 7.2838 7.3034 7.6103 7.6287 7.8206 7.8257 8.2462 8.2708 8.3873 8.4191 8.8706 8.8878 11.5987 11.6124 11.7836 11.7960 12.2422 12.2472 12.3183 12.3371 12.7024 12.7138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3240 0.3592 ( 6609 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4895 -31.4895 -31.4200 -31.4200 -3.0717 -3.0709 -2.6302 -2.6288 -2.2936 -2.2918 -1.8258 -1.8233 0.8266 0.8329 1.4283 1.4304 2.5841 2.5881 2.8934 2.8952 4.5190 4.5198 4.7899 4.7938 5.5925 5.6034 5.7313 5.7465 5.8294 5.8409 5.9728 5.9759 6.6277 6.6492 7.0809 7.0836 7.2654 7.2886 7.6924 7.7216 7.8248 7.8450 7.9697 8.0000 8.5051 8.5329 8.7415 8.7601 11.2890 11.2984 11.7107 11.7158 12.0761 12.0903 12.3590 12.3958 12.6660 12.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3240-0.2884 ( 6598 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4895 -31.4895 -31.4200 -31.4200 -3.1333 -3.1324 -2.4432 -2.4403 -2.2915 -2.2868 -1.9790 -1.9761 1.0870 1.0939 1.5575 1.5633 1.9046 1.9079 3.2124 3.2154 4.3715 4.3762 4.6884 4.6932 5.2426 5.2470 5.8384 5.8451 5.9406 5.9543 6.3883 6.3984 6.5899 6.5980 6.9358 6.9599 7.0939 7.1065 7.5067 7.5199 7.9529 7.9610 8.0994 8.1156 8.7658 8.7943 8.9719 8.9920 11.4788 11.5063 11.6955 11.7254 11.9041 11.9167 12.4585 12.4662 12.7505 12.7556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3240-0.0725 ( 6599 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4895 -31.4895 -31.4200 -31.4200 -3.3390 -3.3384 -2.5470 -2.5449 -2.2667 -2.2656 -1.4815 -1.4775 1.0531 1.0580 1.5870 1.5889 2.0856 2.0946 2.7849 2.7920 4.0532 4.0567 4.6772 4.6851 5.3299 5.3414 5.5744 5.5824 5.9908 6.0057 6.1783 6.1948 6.6056 6.6186 6.9503 6.9597 7.1455 7.1584 7.9027 7.9127 8.1544 8.1721 8.2804 8.3050 8.7650 8.7840 8.9787 8.9973 11.1612 11.1653 11.6060 11.6191 12.1037 12.1096 12.5148 12.5171 12.7859 12.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0919 0.1551 ( 6605 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.7117 -3.7105 -2.4645 -2.4636 -1.9248 -1.9207 -1.2105 -1.2079 0.8402 0.8475 1.5300 1.5371 2.2160 2.2210 2.8158 2.8213 4.2528 4.2575 4.3995 4.4073 5.1772 5.1821 5.4359 5.4403 5.8886 5.8996 6.3596 6.3645 6.5871 6.5932 6.9901 7.0118 7.1823 7.1946 7.5542 7.5696 8.1184 8.1461 8.2902 8.3332 8.6296 8.6692 8.7477 8.7724 11.5722 11.6003 11.8147 11.8285 11.9114 11.9200 12.3886 12.3958 12.5673 12.5717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0919 0.3709 ( 6607 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.3856 -3.3847 -2.7997 -2.7975 -1.9844 -1.9815 -1.4937 -1.4913 1.0991 1.1039 1.7174 1.7186 2.3602 2.3637 2.9321 2.9340 4.3143 4.3195 4.5761 4.5891 4.7598 4.7754 5.4272 5.4339 5.9387 5.9596 6.1047 6.1342 6.3386 6.3531 6.6672 6.6810 7.4953 7.5256 7.7708 7.7783 8.0747 8.1144 8.3346 8.3702 8.4931 8.5213 8.8093 8.8400 11.3482 11.3597 11.9109 11.9203 12.0392 12.0582 12.6430 12.6513 12.8509 12.8623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0919-0.2767 ( 6600 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4894 -31.4894 -31.4200 -31.4200 -3.5394 -3.5382 -2.5096 -2.5070 -1.9051 -1.9023 -1.6501 -1.6466 1.1996 1.2018 1.6437 1.6459 2.0871 2.0894 2.9324 2.9342 4.0761 4.0828 4.3183 4.3202 4.8996 4.9036 5.6633 5.6736 5.7978 5.8134 6.2435 6.2486 6.7516 6.7618 7.0583 7.0729 7.5198 7.5574 7.7154 7.7464 7.8606 7.9029 8.3682 8.3990 8.5895 8.6247 8.8462 8.8903 11.3052 11.3124 11.7572 11.7760 12.1451 12.1567 12.3560 12.3697 12.8135 12.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0919-0.0608 ( 6621 PWs) bands (ev): -62.4448 -62.4448 -34.8287 -34.8287 -31.4895 -31.4895 -31.4200 -31.4200 -3.7869 -3.7859 -2.1153 -2.1135 -2.0243 -2.0222 -1.3714 -1.3672 1.2634 1.2693 1.4358 1.4455 1.6839 1.6907 2.7405 2.7426 3.8853 3.8869 4.5630 4.5657 5.0989 5.1029 5.5566 5.5587 6.1094 6.1160 6.4971 6.5087 6.7106 6.7199 7.1246 7.1331 7.4019 7.4216 7.7809 7.8038 7.9431 7.9731 8.3819 8.4305 8.4906 8.5453 8.7832 8.8099 11.3569 11.3692 11.6070 11.6255 12.0027 12.0157 12.3712 12.3890 12.6613 12.6685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0149 ev ! total energy = -299.21900156 Ry Harris-Foulkes estimate = -299.21899899 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -107.68876589 Ry hartree contribution = 78.77766085 Ry xc contribution = -71.56599305 Ry ewald contribution = -198.74190347 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 41 iterations Writing output data file Si4P4Ru.save init_run : 13.77s CPU 23.03s WALL ( 1 calls) electrons : 948.44s CPU 956.75s WALL ( 1 calls) Called by init_run: wfcinit : 8.14s CPU 9.31s WALL ( 1 calls) potinit : 0.62s CPU 1.89s WALL ( 1 calls) Called by electrons: c_bands : 756.18s CPU 761.68s WALL ( 41 calls) sum_band : 145.31s CPU 146.35s WALL ( 41 calls) v_of_rho : 0.79s CPU 1.60s WALL ( 42 calls) v_h : 0.05s CPU 0.06s WALL ( 42 calls) v_xc : 0.73s CPU 1.24s WALL ( 42 calls) newd : 45.42s CPU 45.57s WALL ( 42 calls) mix_rho : 0.88s CPU 1.60s WALL ( 41 calls) Called by c_bands: init_us_2 : 2.27s CPU 3.07s WALL ( 3486 calls) cegterg : 701.21s CPU 706.34s WALL ( 1722 calls) Called by sum_band: sum_band:bec : 19.47s CPU 19.72s WALL ( 1722 calls) addusdens : 16.41s CPU 16.42s WALL ( 41 calls) Called by *egterg: h_psi : 446.86s CPU 452.37s WALL ( 5305 calls) s_psi : 73.37s CPU 73.54s WALL ( 5305 calls) g_psi : 0.62s CPU 0.61s WALL ( 3541 calls) cdiaghg : 88.51s CPU 87.92s WALL ( 5263 calls) cegterg:over : 41.83s CPU 41.07s WALL ( 3541 calls) cegterg:upda : 7.90s CPU 9.11s WALL ( 3541 calls) cegterg:last : 5.09s CPU 5.67s WALL ( 1722 calls) Called by h_psi: h_psi:vloc : 317.76s CPU 321.43s WALL ( 5305 calls) h_psi:vnl : 128.51s CPU 130.04s WALL ( 5305 calls) add_vuspsi : 55.87s CPU 57.02s WALL ( 5305 calls) General routines calbec : 103.02s CPU 103.37s WALL ( 7027 calls) fft : 2.05s CPU 3.06s WALL ( 1286 calls) ffts : 0.24s CPU 0.26s WALL ( 332 calls) fftw : 367.45s CPU 368.79s WALL ( 1201912 calls) interpolate : 0.67s CPU 0.75s WALL ( 332 calls) Parallel routines fft_scatter : 215.12s CPU 213.56s WALL ( 1203530 calls) PWSCF : 16m17.04s CPU 17m11.81s WALL This run was terminated on: 20:47: 0 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=