Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:17:21 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 53 14 4062 2747 394 Max 69 54 15 4071 2776 401 Sum 2477 1917 517 146389 99449 14277 bravais-lattice index = 14 lattice parameter (alat) = 11.4536 a.u. unit-cell volume = 2361.2940 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.453629 celldm(2)= 1.000000 celldm(3)= 1.571523 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.571523 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.636325 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/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 Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7857614 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7857614 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7857614 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7857614 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2121085), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.2121085), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.2121085), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2121085), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2121085), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2121085), wk = 0.1066667 k( 13) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.0000000 -0.2121085), wk = 0.0533333 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 -0.0000000 -0.2121085), wk = 0.0533333 k( 17) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.2000000 -0.2121085), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.1066667 Dense grid: 146389 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 99449 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 714, 120) NL pseudopotentials 4.45 Mb ( 357, 816) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4067) G-vector shells 0.01 Mb ( 1906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.23 Mb ( 714, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.99 Mb ( 816, 2, 120) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 99.96628, renormalised to 100.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 34.2 secs total energy = -395.57097690 Ry Harris-Foulkes estimate = -397.52709538 Ry estimated scf accuracy < 2.46899974 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 5.6 total cpu time spent up to now is 62.0 secs total energy = -391.28998529 Ry Harris-Foulkes estimate = -406.69235266 Ry estimated scf accuracy < 91.71166059 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 4.0 total cpu time spent up to now is 88.5 secs total energy = -397.18932646 Ry Harris-Foulkes estimate = -397.24632746 Ry estimated scf accuracy < 0.27747272 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 105.1 secs total energy = -397.21629651 Ry Harris-Foulkes estimate = -397.23399292 Ry estimated scf accuracy < 0.06012154 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 122.1 secs total energy = -397.22576145 Ry Harris-Foulkes estimate = -397.22608750 Ry estimated scf accuracy < 0.00058433 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 4.9 total cpu time spent up to now is 149.7 secs total energy = -397.22643469 Ry Harris-Foulkes estimate = -397.22653121 Ry estimated scf accuracy < 0.00025205 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 167.9 secs total energy = -397.22644667 Ry Harris-Foulkes estimate = -397.22647790 Ry estimated scf accuracy < 0.00013213 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 184.2 secs total energy = -397.22645946 Ry Harris-Foulkes estimate = -397.22645985 Ry estimated scf accuracy < 0.00000110 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 4.4 total cpu time spent up to now is 211.1 secs total energy = -397.22646102 Ry Harris-Foulkes estimate = -397.22646151 Ry estimated scf accuracy < 0.00000453 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 226.7 secs total energy = -397.22646091 Ry Harris-Foulkes estimate = -397.22646112 Ry estimated scf accuracy < 0.00000099 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-10, avg # of iterations = 2.7 total cpu time spent up to now is 243.7 secs total energy = -397.22646104 Ry Harris-Foulkes estimate = -397.22646106 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.3 total cpu time spent up to now is 260.1 secs total energy = -397.22646105 Ry Harris-Foulkes estimate = -397.22646105 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.1 total cpu time spent up to now is 277.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12439 PWs) bands (ev): -2.7069 -2.7069 -1.6413 -1.6413 -0.6106 -0.6106 0.4756 0.4756 0.4941 0.4941 0.7959 0.7959 1.8717 1.8717 2.2704 2.2704 2.4315 2.4315 2.4896 2.4896 2.6541 2.6541 2.8749 2.8749 3.0748 3.0748 3.2341 3.2341 3.2948 3.2948 3.7883 3.7883 4.1001 4.1001 4.4261 4.4261 4.7519 4.7519 5.1644 5.1644 5.1853 5.1853 5.9358 5.9358 6.0180 6.0180 6.0223 6.0223 6.1190 6.1190 6.3064 6.3064 6.3432 6.3432 6.3770 6.3770 6.4608 6.4608 6.6127 6.6127 7.0905 7.0905 7.2350 7.2350 7.2383 7.2383 7.2686 7.2686 7.3368 7.3368 7.5376 7.5376 7.7003 7.7003 7.7042 7.7042 7.7174 7.7174 7.7242 7.7242 7.7733 7.7733 7.8848 7.8848 8.0694 8.0694 8.0847 8.0847 8.2987 8.2987 8.4718 8.4718 8.7269 8.7269 8.7787 8.7787 8.8524 8.8524 9.1516 9.1516 9.6668 9.6668 9.8079 9.8079 10.0076 10.0076 10.6604 10.6604 10.8246 10.8246 10.9258 10.9258 11.0212 11.0212 11.1489 11.1489 11.1678 11.1678 11.4469 11.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2121 ( 12471 PWs) bands (ev): -2.5443 -2.5443 -2.0853 -2.0853 0.0422 0.0422 0.5064 0.5064 0.5161 0.5161 0.7207 0.7207 1.9731 1.9731 2.0089 2.0089 2.0569 2.0569 2.1485 2.1485 2.2935 2.2935 2.6242 2.6242 3.2169 3.2169 3.2450 3.2450 3.8254 3.8254 4.6437 4.6437 4.7419 4.7419 4.7779 4.7779 5.0039 5.0039 5.0289 5.0289 5.1333 5.1333 5.2847 5.2847 5.3869 5.3869 5.6886 5.6886 5.7137 5.7137 5.8819 5.8819 5.9815 5.9815 6.3959 6.3959 6.7065 6.7065 6.7576 6.7576 6.9023 6.9023 7.1101 7.1101 7.2033 7.2033 7.5397 7.5397 7.6755 7.6755 7.6983 7.6983 7.7201 7.7201 7.7261 7.7261 7.8763 7.8763 7.9878 7.9878 8.0207 8.0207 8.0743 8.0743 8.0913 8.0913 8.4425 8.4425 8.5212 8.5212 8.6403 8.6403 8.6483 8.6483 8.6704 8.6704 8.7498 8.7498 8.8002 8.8002 9.6856 9.6856 9.8622 9.8622 10.1942 10.1942 10.4158 10.4158 10.4303 10.4303 10.7789 10.7789 10.8772 10.8772 10.9756 10.9756 11.0330 11.0330 11.2745 11.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 12439 PWs) bands (ev): -2.5510 -2.5510 -1.4914 -1.4914 -0.4632 -0.4632 -0.3635 -0.3635 0.3479 0.3479 0.9270 0.9270 1.6521 1.6521 1.8108 1.8108 2.5568 2.5568 2.5965 2.5965 2.6782 2.6782 3.0674 3.0674 3.2501 3.2501 3.3129 3.3129 3.6546 3.6546 4.2110 4.2110 4.2953 4.2953 4.5427 4.5427 4.5463 4.5463 4.9230 4.9230 5.2145 5.2145 5.3143 5.3143 5.5298 5.5298 5.8320 5.8320 5.9832 5.9832 5.9961 5.9961 6.2165 6.2165 6.9349 6.9349 6.9692 6.9692 7.0494 7.0494 7.0699 7.0699 7.1633 7.1633 7.3131 7.3131 7.3508 7.3508 7.4227 7.4227 7.4660 7.4660 7.6747 7.6747 7.7685 7.7685 7.8117 7.8117 8.0371 8.0371 8.0626 8.0626 8.1206 8.1206 8.1725 8.1725 8.1865 8.1865 8.4150 8.4150 8.5421 8.5421 8.6951 8.6951 8.7594 8.7594 8.8638 8.8638 9.2291 9.2291 9.8669 9.8669 9.9531 9.9531 10.3654 10.3654 10.5964 10.5964 10.6952 10.6952 10.8075 10.8075 11.0659 11.0659 11.1791 11.1791 11.3208 11.3208 11.4588 11.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2121 ( 12452 PWs) bands (ev): -2.3891 -2.3891 -1.9323 -1.9323 -0.2314 -0.2314 0.1074 0.1074 0.1819 0.1819 0.8506 0.8506 1.6553 1.6553 1.9236 1.9236 2.1880 2.1880 2.4092 2.4092 2.5885 2.5885 2.8631 2.8631 3.2721 3.2721 3.5558 3.5558 3.8624 3.8624 4.1640 4.1640 4.3161 4.3161 4.5794 4.5794 4.6555 4.6555 4.8775 4.8775 5.2252 5.2252 5.3848 5.3848 5.6383 5.6383 5.6707 5.6707 5.7726 5.7726 6.2782 6.2782 6.3165 6.3165 6.5818 6.5818 6.7720 6.7720 6.9115 6.9115 7.0676 7.0676 7.1353 7.1353 7.3194 7.3194 7.4831 7.4831 7.5573 7.5573 7.6313 7.6313 7.8191 7.8191 7.8337 7.8337 7.9045 7.9045 8.0400 8.0400 8.0999 8.0999 8.2394 8.2394 8.3278 8.3278 8.4425 8.4425 8.5224 8.5224 8.5379 8.5379 8.6516 8.6516 8.6822 8.6822 8.7495 8.7495 8.9072 8.9072 9.3866 9.3866 9.9317 9.9317 10.2802 10.2802 10.3878 10.3878 10.7754 10.7754 10.8666 10.8666 11.1627 11.1627 11.2656 11.2656 11.4883 11.4883 11.5387 11.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 12434 PWs) bands (ev): -2.0883 -2.0883 -1.3381 -1.3381 -1.0530 -1.0530 -0.3747 -0.3747 -0.0241 -0.0241 0.6943 0.6943 1.3124 1.3124 1.9161 1.9161 2.0721 2.0721 2.6453 2.6453 2.9235 2.9235 3.2460 3.2460 3.4792 3.4792 3.6924 3.6924 3.9849 3.9849 4.1204 4.1204 4.2487 4.2487 4.4245 4.4245 4.6208 4.6208 4.8636 4.8636 4.9662 4.9662 5.2213 5.2213 5.2624 5.2624 5.9750 5.9750 6.2787 6.2787 6.4380 6.4380 6.4940 6.4940 6.7115 6.7115 6.8343 6.8343 6.8935 6.8935 7.0243 7.0243 7.2244 7.2244 7.4009 7.4009 7.5746 7.5746 7.5889 7.5889 7.5916 7.5916 7.7000 7.7000 7.7981 7.7981 8.0423 8.0423 8.0823 8.0823 8.2073 8.2073 8.2769 8.2769 8.4995 8.4995 8.5321 8.5321 8.6008 8.6008 8.6382 8.6382 8.6832 8.6832 8.8086 8.8086 8.8828 8.8828 9.2125 9.2125 9.5342 9.5342 10.3201 10.3201 10.3557 10.3557 10.6134 10.6134 10.6276 10.6276 10.8829 10.8829 11.0424 11.0424 11.2989 11.2989 11.4296 11.4296 11.6522 11.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2121 ( 12442 PWs) bands (ev): -1.9289 -1.9289 -1.4806 -1.4806 -1.1851 -1.1851 -0.7605 -0.7605 0.5900 0.5900 1.2045 1.2045 1.2273 1.2273 1.7530 1.7530 2.3308 2.3308 2.5307 2.5307 2.6375 2.6375 2.8271 2.8271 3.3331 3.3331 3.3947 3.3947 3.6900 3.6900 3.8094 3.8094 4.4065 4.4065 4.5825 4.5825 4.7609 4.7609 5.0534 5.0534 5.2768 5.2768 5.6087 5.6087 5.6325 5.6325 5.9907 5.9907 6.1316 6.1316 6.4618 6.4618 6.5399 6.5399 6.7521 6.7521 6.7652 6.7652 6.8790 6.8790 7.0262 7.0262 7.1610 7.1610 7.4523 7.4523 7.4820 7.4820 7.5098 7.5098 7.6295 7.6295 7.6694 7.6694 7.7732 7.7732 7.9967 7.9967 8.0738 8.0738 8.2602 8.2602 8.3039 8.3039 8.5290 8.5290 8.5976 8.5976 8.6232 8.6232 8.6661 8.6661 8.6941 8.6941 8.7604 8.7604 8.8303 8.8303 9.0796 9.0796 9.3001 9.3001 9.8560 9.8560 10.5505 10.5505 10.7123 10.7123 11.0536 11.0536 11.0982 11.0982 11.3934 11.3934 11.4849 11.4850 11.5165 11.5166 11.6151 11.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 12437 PWs) bands (ev): -2.3974 -2.3974 -1.3542 -1.3542 -0.4377 -0.4377 -0.3508 -0.3508 -0.0679 -0.0679 0.7716 0.7716 1.6488 1.6488 1.7122 1.7122 1.9040 1.9040 2.2098 2.2098 2.7029 2.7029 3.1229 3.1229 3.4096 3.4096 3.7161 3.7161 3.8828 3.8828 4.2742 4.2742 4.5692 4.5692 4.5717 4.5717 4.9259 4.9259 4.9620 4.9620 5.3250 5.3250 5.3764 5.3764 5.7493 5.7493 5.8709 5.8709 5.9759 5.9759 6.0622 6.0622 6.2322 6.2322 6.4461 6.4461 6.4656 6.4656 6.9421 6.9421 7.1869 7.1869 7.2997 7.2997 7.3237 7.3237 7.4736 7.4736 7.6233 7.6233 7.6447 7.6447 7.7981 7.7981 7.8105 7.8105 7.8954 7.8954 7.9402 7.9402 7.9865 7.9865 8.0952 8.0952 8.3091 8.3091 8.3771 8.3771 8.4279 8.4279 8.5615 8.5615 8.6471 8.6471 8.7732 8.7732 8.9626 8.9626 9.4712 9.4712 9.6666 9.6666 10.2313 10.2313 10.2554 10.2554 10.4253 10.4253 11.1292 11.1292 11.1503 11.1503 11.2696 11.2696 11.4948 11.4948 11.5189 11.5189 11.5584 11.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0487 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2121 ( 12462 PWs) bands (ev): -2.2369 -2.2369 -1.7856 -1.7856 -0.3004 -0.3004 -0.1693 -0.1693 0.2413 0.2413 0.5706 0.5706 1.2681 1.2681 1.7905 1.7905 2.0956 2.0956 2.3559 2.3559 2.8776 2.8776 3.1443 3.1443 3.3292 3.3292 3.4573 3.4573 3.7114 3.7114 4.0776 4.0776 4.3050 4.3050 4.5189 4.5189 4.8245 4.8245 5.1116 5.1116 5.4173 5.4173 5.5119 5.5119 5.6420 5.6420 5.7164 5.7164 6.0366 6.0366 6.1099 6.1099 6.5186 6.5186 6.7882 6.7882 6.8391 6.8391 6.9443 6.9443 7.0225 7.0225 7.1446 7.1446 7.2405 7.2405 7.5700 7.5700 7.6466 7.6466 7.6876 7.6876 7.7602 7.7602 7.9290 7.9290 7.9616 7.9616 8.0394 8.0394 8.0902 8.0902 8.1440 8.1440 8.3933 8.3933 8.4235 8.4235 8.4974 8.4974 8.5661 8.5661 8.6727 8.6727 8.7576 8.7576 8.9264 8.9264 9.0864 9.0864 9.5310 9.5310 9.9170 9.9170 10.3381 10.3381 10.5001 10.5001 10.7718 10.7718 10.9375 10.9375 11.1281 11.1281 11.2730 11.2730 11.5091 11.5092 11.5603 11.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 12442 PWs) bands (ev): -1.9388 -1.9388 -1.2028 -1.2028 -0.9309 -0.9309 -0.3515 -0.3515 0.0751 0.0751 0.5305 0.5305 0.7773 0.7773 1.1070 1.1070 1.9192 1.9192 2.4114 2.4114 2.7297 2.7297 2.8821 2.8821 3.5438 3.5438 3.6294 3.6294 4.3416 4.3416 4.6651 4.6651 4.7668 4.7668 4.9266 4.9266 5.0806 5.0806 5.2359 5.2359 5.4132 5.4132 5.5577 5.5577 5.7147 5.7147 6.0787 6.0787 6.1335 6.1335 6.1715 6.1715 6.4280 6.4280 6.4750 6.4750 6.7067 6.7067 6.7351 6.7351 6.8909 6.8909 7.2552 7.2552 7.4134 7.4134 7.4567 7.4567 7.5903 7.5903 7.6039 7.6039 7.6740 7.6740 7.8292 7.8292 7.9424 7.9424 8.0245 8.0245 8.1516 8.1516 8.1881 8.1881 8.3708 8.3708 8.4432 8.4432 8.5658 8.5658 8.5990 8.5990 8.6565 8.6565 8.6996 8.6996 9.1145 9.1145 9.2128 9.2128 9.4918 9.4918 10.1936 10.1936 10.5756 10.5756 10.5795 10.5795 10.9841 10.9841 11.0410 11.0410 11.4361 11.4361 11.4401 11.4401 11.5182 11.5182 11.6687 11.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2121 ( 12420 PWs) bands (ev): -1.7815 -1.7815 -1.3419 -1.3419 -1.0554 -1.0554 -0.6602 -0.6602 0.4873 0.4873 0.5149 0.5149 1.1036 1.1036 1.2460 1.2460 1.6729 1.6729 2.4394 2.4394 2.6117 2.6117 3.2038 3.2038 3.4352 3.4352 3.7026 3.7026 3.9973 3.9973 4.2007 4.2007 4.5392 4.5392 4.6200 4.6200 4.8064 4.8064 5.2057 5.2057 5.2921 5.2921 5.4532 5.4532 6.1015 6.1015 6.1262 6.1262 6.4791 6.4791 6.5093 6.5093 6.6288 6.6288 6.7511 6.7511 6.8360 6.8360 6.9682 6.9682 7.1464 7.1464 7.3244 7.3244 7.3992 7.3992 7.4839 7.4839 7.5460 7.5460 7.6445 7.6445 7.7046 7.7046 7.8083 7.8083 7.8719 7.8719 8.0218 8.0218 8.1153 8.1153 8.1958 8.1958 8.3031 8.3031 8.3700 8.3700 8.5444 8.5444 8.5687 8.5687 8.7829 8.7829 8.8874 8.8874 9.1524 9.1524 9.1969 9.1969 9.4154 9.4154 9.8812 9.8812 10.5301 10.5301 10.7431 10.7431 10.9005 10.9005 10.9789 10.9789 11.1581 11.1581 11.2552 11.2552 11.3340 11.3340 11.4737 11.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7562 0.7562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 12442 PWs) bands (ev): -1.5024 -1.5024 -0.9393 -0.9393 -0.6827 -0.6827 -0.6514 -0.6514 0.0419 0.0419 0.2363 0.2363 0.4860 0.4860 0.8406 0.8406 1.3243 1.3243 1.5984 1.5984 2.0944 2.0944 2.3829 2.3829 4.2554 4.2554 4.3271 4.3271 4.7848 4.7848 4.9720 4.9720 5.2703 5.2703 5.4678 5.4678 5.5582 5.5582 5.7576 5.7576 5.8075 5.8075 5.9002 5.9002 5.9633 5.9633 6.0960 6.0960 6.2590 6.2590 6.2949 6.2949 6.4108 6.4108 6.5419 6.5419 6.6340 6.6340 6.7379 6.7379 7.1012 7.1012 7.2222 7.2222 7.3035 7.3035 7.3549 7.3549 7.4318 7.4318 7.5827 7.5827 7.7133 7.7133 7.7532 7.7532 7.8524 7.8524 7.9220 7.9220 7.9671 7.9671 8.0128 8.0128 8.2369 8.2369 8.3180 8.3180 8.3431 8.3431 8.3845 8.3845 8.7140 8.7140 8.7796 8.7796 9.3318 9.3318 9.3536 9.3536 9.5135 9.5135 10.0054 10.0054 10.3558 10.3558 10.5315 10.5315 10.7715 10.7715 10.9121 10.9121 10.9816 10.9816 11.3238 11.3238 11.3842 11.3842 11.5300 11.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9966 0.9966 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2121 ( 12422 PWs) bands (ev): -1.3550 -1.3550 -0.9614 -0.9614 -0.8292 -0.8292 -0.6632 -0.6632 -0.0497 -0.0497 0.1736 0.1736 0.2890 0.2890 0.6325 0.6325 1.7416 1.7416 2.3613 2.3613 2.5583 2.5583 2.9107 2.9107 3.1981 3.1981 3.6192 3.6192 3.8315 3.8315 4.3680 4.3680 5.1414 5.1414 5.3546 5.3546 5.5562 5.5562 5.7263 5.7263 5.9568 5.9568 6.0186 6.0186 6.0910 6.0910 6.2274 6.2274 6.6157 6.6157 6.7096 6.7096 6.8353 6.8353 6.8659 6.8659 6.9505 6.9505 7.0263 7.0263 7.1373 7.1373 7.1687 7.1687 7.3774 7.3774 7.4405 7.4405 7.5512 7.5512 7.6209 7.6209 7.6914 7.6914 7.7325 7.7325 7.8836 7.8836 7.9125 7.9125 7.9788 7.9788 8.0208 8.0208 8.1479 8.1479 8.1922 8.1922 8.4336 8.4336 8.5757 8.5757 8.6481 8.6481 8.9407 8.9407 9.4350 9.4350 9.4470 9.4470 9.6609 9.6609 9.9463 9.9463 10.6592 10.6592 10.6861 10.6861 10.7877 10.7877 10.9317 10.9317 10.9757 10.9757 11.0839 11.0839 11.2215 11.2215 11.3351 11.3351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4232 0.4232 0.2335 0.2335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12439 PWs) bands (ev): -2.5523 -2.5523 -1.5010 -1.5010 -0.5355 -0.5355 -0.3774 -0.3774 0.4417 0.4417 1.1674 1.1674 1.6663 1.6663 1.9481 1.9481 2.3265 2.3265 2.4455 2.4455 2.7418 2.7418 2.8556 2.8556 3.0323 3.0323 3.2601 3.2601 3.7543 3.7543 4.3272 4.3272 4.4129 4.4129 4.5636 4.5636 4.5679 4.5679 4.9699 4.9699 5.2815 5.2815 5.3477 5.3477 5.6013 5.6013 5.6296 5.6296 5.7783 5.7783 5.9622 5.9622 6.5824 6.5824 6.6905 6.6905 6.9508 6.9508 6.9670 6.9670 7.0823 7.0823 7.1645 7.1645 7.2193 7.2193 7.3572 7.3572 7.4681 7.4681 7.6840 7.6840 7.7175 7.7175 7.7370 7.7370 7.9016 7.9016 8.0141 8.0141 8.0817 8.0817 8.1080 8.1080 8.1682 8.1682 8.2536 8.2536 8.4130 8.4130 8.4766 8.4766 8.6960 8.6960 8.7958 8.7958 8.8649 8.8649 9.2324 9.2324 9.9075 9.9075 10.0627 10.0627 10.4078 10.4078 10.6317 10.6317 10.6506 10.6506 10.7665 10.7665 11.1400 11.1400 11.2262 11.2262 11.2486 11.2486 11.3441 11.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2121 ( 12452 PWs) bands (ev): -2.3909 -2.3909 -1.9368 -1.9368 -0.2729 -0.2729 -0.1647 -0.1647 0.5833 0.5833 1.1047 1.1047 1.4529 1.4529 1.9805 1.9805 2.1122 2.1122 2.2836 2.2836 2.6868 2.6868 2.9697 2.9697 3.2155 3.2155 3.3299 3.3299 3.6077 3.6077 4.2617 4.2617 4.3198 4.3198 4.4797 4.4797 4.5151 4.5151 5.0777 5.0777 5.2748 5.2748 5.3911 5.3911 5.6706 5.6706 5.7591 5.7591 6.0766 6.0766 6.2564 6.2564 6.3713 6.3713 6.6415 6.6415 6.6883 6.6883 6.8440 6.8440 6.9447 6.9447 7.0757 7.0757 7.3063 7.3063 7.4008 7.4008 7.6209 7.6209 7.6761 7.6761 7.8294 7.8294 7.8422 7.8422 7.9492 7.9492 7.9930 7.9930 8.1807 8.1807 8.2020 8.2020 8.3364 8.3364 8.3902 8.3902 8.5179 8.5179 8.5454 8.5454 8.6492 8.6492 8.6794 8.6794 8.7942 8.7942 8.9103 8.9103 9.4562 9.4562 9.8886 9.8886 10.3037 10.3037 10.5078 10.5078 10.5377 10.5377 10.8787 10.8787 11.1681 11.1681 11.3410 11.3410 11.4339 11.4339 11.5307 11.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1337 0.1337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12434 PWs) bands (ev): -2.0934 -2.0934 -1.3498 -1.3498 -1.1062 -1.1062 -0.6178 -0.6178 0.4179 0.4179 0.9960 0.9960 1.5951 1.5951 1.6348 1.6348 2.1176 2.1176 2.1255 2.1255 2.8062 2.8062 3.2193 3.2193 3.3499 3.3499 3.7943 3.7943 3.8396 3.8396 3.9457 3.9457 4.4842 4.4842 4.5834 4.5834 4.5984 4.5984 4.8590 4.8590 4.8896 4.8896 4.9218 4.9218 5.4621 5.4621 5.9876 5.9876 6.1755 6.1755 6.4302 6.4302 6.5808 6.5808 6.7332 6.7332 6.8770 6.8770 7.0575 7.0575 7.1218 7.1218 7.2900 7.2900 7.3272 7.3272 7.5503 7.5503 7.6287 7.6287 7.6392 7.6392 7.7098 7.7098 7.7441 7.7441 8.0382 8.0382 8.1319 8.1319 8.1917 8.1917 8.2837 8.2837 8.4378 8.4378 8.5179 8.5179 8.5312 8.5312 8.6648 8.6648 8.7309 8.7309 8.9317 8.9317 9.0346 9.0346 9.5266 9.5266 9.5735 9.5735 10.3013 10.3013 10.3556 10.3556 10.4457 10.4457 10.7150 10.7150 10.9216 10.9216 11.1895 11.1895 11.3672 11.3672 11.4847 11.4847 11.6246 11.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.2121 ( 12442 PWs) bands (ev): -1.9370 -1.9370 -1.5029 -1.5029 -1.2062 -1.2062 -0.8370 -0.8370 0.9328 0.9328 1.3574 1.3574 1.5205 1.5205 1.9223 1.9223 2.0179 2.0179 2.2216 2.2216 2.5179 2.5179 2.8684 2.8684 3.0241 3.0241 3.3047 3.3047 3.4522 3.4522 3.6243 3.6243 4.4509 4.4509 4.8256 4.8256 4.8387 4.8387 5.0328 5.0328 5.3194 5.3194 5.6389 5.6389 5.7577 5.7577 5.8919 5.8919 6.1190 6.1190 6.3953 6.3953 6.6350 6.6350 6.6930 6.6930 6.8092 6.8092 6.9993 6.9993 7.1274 7.1274 7.2027 7.2027 7.4821 7.4821 7.4958 7.4958 7.5758 7.5758 7.6515 7.6515 7.6731 7.6731 7.8311 7.8311 7.8909 7.8909 8.0999 8.0999 8.2629 8.2629 8.3413 8.3413 8.5097 8.5097 8.5437 8.5437 8.5991 8.5991 8.6203 8.6203 8.6314 8.6314 8.7871 8.7871 9.0063 9.0063 9.2234 9.2234 9.3605 9.3605 9.9620 9.9620 10.5392 10.5392 10.7458 10.7458 10.9668 10.9668 11.0175 11.0175 11.1983 11.1983 11.2172 11.2172 11.5955 11.5955 11.6552 11.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.0000 ( 12442 PWs) bands (ev): -1.9427 -1.9427 -1.2125 -1.2125 -0.9732 -0.9732 -0.5240 -0.5240 0.2810 0.2810 0.8121 0.8121 0.9876 0.9876 1.3057 1.3057 1.4726 1.4726 1.7395 1.7395 3.0230 3.0230 3.1830 3.1830 3.5788 3.5788 3.8223 3.8223 4.0118 4.0118 4.5129 4.5129 4.5635 4.5635 4.8082 4.8082 5.0361 5.0361 5.0848 5.0848 5.5040 5.5040 5.6212 5.6212 5.8323 5.8323 5.9235 5.9235 6.1721 6.1721 6.2512 6.2512 6.4557 6.4557 6.6011 6.6011 6.6318 6.6318 6.8426 6.8426 7.0690 7.0690 7.3696 7.3696 7.4005 7.4005 7.4413 7.4413 7.5779 7.5779 7.6337 7.6337 7.7895 7.7895 7.7920 7.7920 7.9171 7.9171 8.0583 8.0583 8.0862 8.0862 8.1950 8.1950 8.4116 8.4116 8.4425 8.4425 8.5183 8.5183 8.5442 8.5442 8.6560 8.6560 8.8449 8.8449 9.1253 9.1253 9.4303 9.4303 9.4873 9.4873 10.1091 10.1091 10.5337 10.5337 10.6199 10.6199 10.9888 10.9888 11.0129 11.0129 11.2392 11.2392 11.4607 11.4607 11.6132 11.6132 11.7493 11.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5085 0.5085 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.2121 ( 12420 PWs) bands (ev): -1.7877 -1.7877 -1.3594 -1.3594 -1.0737 -1.0737 -0.7248 -0.7248 0.5314 0.5314 0.8760 0.8760 1.0559 1.0559 1.3591 1.3591 1.6481 1.6481 2.0377 2.0377 2.6431 2.6431 3.1904 3.1904 3.3906 3.3906 3.7553 3.7553 3.9219 3.9219 4.2030 4.2030 4.3680 4.3680 4.5995 4.5995 4.7341 4.7341 5.2272 5.2272 5.3021 5.3021 5.4830 5.4830 6.0822 6.0822 6.3192 6.3192 6.3532 6.3532 6.4912 6.4912 6.6715 6.6715 6.8292 6.8292 6.8645 6.8645 7.0383 7.0383 7.1528 7.1528 7.3016 7.3016 7.4061 7.4061 7.4889 7.4889 7.6548 7.6548 7.7381 7.7381 7.7505 7.7505 7.8770 7.8770 7.9279 7.9279 7.9479 7.9479 8.1119 8.1119 8.1391 8.1391 8.2926 8.2926 8.3594 8.3594 8.4612 8.4612 8.5931 8.5931 8.7507 8.7507 8.9181 8.9181 9.1422 9.1422 9.2479 9.2479 9.6070 9.6070 9.9550 9.9550 10.5600 10.5600 10.6752 10.6752 10.7424 10.7424 11.1080 11.1080 11.1978 11.1978 11.2515 11.2515 11.2948 11.2948 11.5303 11.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4308 ev ! total energy = -397.22646105 Ry Harris-Foulkes estimate = -397.22646105 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.19329360 Ry hartree contribution = 78.30979951 Ry xc contribution = -204.58975301 Ry ewald contribution = -267.75265512 Ry smearing contrib. (-TS) = -0.00055884 Ry convergence has been achieved in 13 iterations Writing output data file Al3FeSi2.save init_run : 16.93s CPU 11.15s WALL ( 1 calls) electrons : 377.54s CPU 263.10s WALL ( 1 calls) Called by init_run: wfcinit : 14.78s CPU 9.85s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 285.22s CPU 213.85s WALL ( 13 calls) sum_band : 78.47s CPU 41.08s WALL ( 13 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.24s CPU 0.12s WALL ( 14 calls) newd : 13.63s CPU 7.94s WALL ( 14 calls) mix_rho : 0.33s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.74s CPU 1.45s WALL ( 486 calls) cegterg : 245.51s CPU 193.53s WALL ( 234 calls) Called by sum_band: sum_band:bec : 22.24s CPU 11.28s WALL ( 234 calls) addusdens : 4.14s CPU 2.52s WALL ( 13 calls) Called by *egterg: h_psi : 173.96s CPU 123.02s WALL ( 971 calls) s_psi : 33.44s CPU 30.24s WALL ( 971 calls) g_psi : 0.28s CPU 0.24s WALL ( 719 calls) cdiaghg : 24.03s CPU 24.11s WALL ( 953 calls) cegterg:over : 7.56s CPU 7.53s WALL ( 719 calls) cegterg:upda : 6.45s CPU 6.29s WALL ( 719 calls) cegterg:last : 3.76s CPU 3.77s WALL ( 283 calls) cdiaghg:chol : 1.44s CPU 1.48s WALL ( 953 calls) cdiaghg:inve : 1.08s CPU 1.07s WALL ( 953 calls) cdiaghg:para : 2.04s CPU 2.05s WALL ( 1906 calls) Called by h_psi: h_psi:vloc : 107.22s CPU 71.23s WALL ( 971 calls) h_psi:vnl : 66.26s CPU 51.38s WALL ( 971 calls) add_vuspsi : 34.20s CPU 27.44s WALL ( 971 calls) General routines calbec : 51.11s CPU 33.68s WALL ( 1205 calls) fft : 0.87s CPU 0.44s WALL ( 418 calls) ffts : 0.13s CPU 0.06s WALL ( 108 calls) fftw : 129.46s CPU 81.73s WALL ( 397804 calls) interpolate : 0.26s CPU 0.12s WALL ( 108 calls) Parallel routines fft_scatter : 47.16s CPU 32.36s WALL ( 398330 calls) PWSCF : 6m41.34s CPU 4m46.07s WALL This run was terminated on: 20:22: 8 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=