Program PWSCF v.5.1.1 starts on 18Jun2016 at 8:50:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 33 9 1505 1001 147 Max 44 34 10 1512 1017 152 Sum 2093 1605 437 72359 48489 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.4691 a.u. unit-cell volume = 1147.4289 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 10.469082 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Se 6.00 78.96000 Se( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 5) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 2C2' -2C2' 2 -2 3 -3 C2 -C2 4 -4 2s_d -2s_d 5 6 -6 -5 2S4 7 8 -E -1 -2S4 -7 -8 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0320000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1280000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 12) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 13) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0640000 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 16) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0640000 k( 17) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.1280000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0320000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1280000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 12) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 13) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0640000 k( 14) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0640000 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0640000 k( 16) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0640000 k( 17) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.1280000 Dense grid: 72359 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 48489 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 266, 70) NL pseudopotentials 0.26 Mb ( 133, 130) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1507) G-vector shells 0.00 Mb ( 393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 266, 280) Each subspace H/S matrix 1.20 Mb ( 280, 280) Each matrix 0.28 Mb ( 130, 2, 70) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 57.99374, renormalised to 58.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 57.0 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -478.83742901 Ry Harris-Foulkes estimate = -479.07349857 Ry estimated scf accuracy < 0.54028360 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 3.7 total cpu time spent up to now is 81.4 secs total energy = -478.53715593 Ry Harris-Foulkes estimate = -479.36409422 Ry estimated scf accuracy < 7.61261364 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 3.2 total cpu time spent up to now is 88.8 secs total energy = -479.00833249 Ry Harris-Foulkes estimate = -479.02150296 Ry estimated scf accuracy < 0.09237476 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.7 total cpu time spent up to now is 94.4 secs total energy = -479.01064305 Ry Harris-Foulkes estimate = -479.01253979 Ry estimated scf accuracy < 0.01382095 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 4.5 total cpu time spent up to now is 102.3 secs total energy = -479.01163366 Ry Harris-Foulkes estimate = -479.01232709 Ry estimated scf accuracy < 0.00271217 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 3.2 total cpu time spent up to now is 109.2 secs total energy = -479.01199962 Ry Harris-Foulkes estimate = -479.01209016 Ry estimated scf accuracy < 0.00066112 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.6 total cpu time spent up to now is 114.7 secs total energy = -479.01205829 Ry Harris-Foulkes estimate = -479.01205953 Ry estimated scf accuracy < 0.00001424 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 3.8 total cpu time spent up to now is 123.4 secs total energy = -479.01206461 Ry Harris-Foulkes estimate = -479.01206485 Ry estimated scf accuracy < 0.00000154 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 1.9 total cpu time spent up to now is 129.1 secs total energy = -479.01206484 Ry Harris-Foulkes estimate = -479.01206473 Ry estimated scf accuracy < 0.00000095 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.1 total cpu time spent up to now is 135.3 secs total energy = -479.01206495 Ry Harris-Foulkes estimate = -479.01206494 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -479.01206497 Ry Harris-Foulkes estimate = -479.01206496 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.9 total cpu time spent up to now is 148.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -9.7622 -9.7622 -9.7311 -9.7311 -9.6837 -9.6837 -9.6643 -9.6643 -9.3321 -9.3321 -9.2975 -9.2975 -9.2361 -9.2361 -9.2002 -9.2002 -9.1740 -9.1740 -9.1599 -9.1599 -8.4710 -8.4710 -6.8043 -6.8043 -6.7911 -6.7911 -6.7864 -6.7864 -1.8867 -1.8867 -0.2240 -0.2240 1.7729 1.7729 1.9642 1.9642 2.2880 2.2880 2.3543 2.3543 2.7494 2.7494 2.7847 2.7847 3.1397 3.1397 4.0695 4.0695 4.1744 4.1744 4.4022 4.4022 5.0094 5.0094 5.1496 5.1496 6.3898 6.3898 6.5490 6.5490 6.6009 6.6009 6.7925 6.7925 8.1256 8.1256 8.2908 8.2908 8.5531 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2000 ( 6055 PWs) bands (ev): -9.7608 -9.7585 -9.7487 -9.7187 -9.7007 -9.6711 -9.6668 -9.6546 -9.3634 -9.3386 -9.3039 -9.2749 -9.2367 -9.2342 -9.2056 -9.2024 -9.1905 -9.1703 -9.1653 -9.1604 -8.3348 -8.3325 -7.0044 -7.0042 -6.7921 -6.7853 -6.7814 -6.7754 -1.6221 -1.6037 -0.2315 -0.1878 1.7777 1.7854 1.9252 1.9584 2.0990 2.2196 2.2791 2.3064 2.3608 2.3729 2.6968 2.7368 3.1219 3.1356 3.7703 3.7837 4.0686 4.1105 4.3341 4.3477 5.0996 5.1055 5.3603 5.4030 6.2302 6.2617 6.3544 6.3582 6.4732 6.4787 7.5478 7.5855 8.3516 8.3557 8.5150 8.5564 8.9037 8.9363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4000 ( 6030 PWs) bands (ev): -9.7583 -9.7571 -9.7483 -9.7318 -9.7011 -9.6857 -9.6490 -9.6409 -9.3850 -9.3762 -9.2830 -9.2731 -9.2325 -9.2296 -9.2160 -9.2143 -9.1947 -9.1787 -9.1660 -9.1629 -7.9738 -7.9718 -7.4710 -7.4701 -6.7782 -6.7751 -6.7645 -6.7618 -0.9984 -0.9534 -0.4046 -0.3324 1.5788 1.6412 1.7822 1.7978 1.8653 1.8744 2.0089 2.0143 2.3999 2.4232 2.8192 2.8436 3.0895 3.0958 3.1980 3.2093 3.9607 3.9974 4.3045 4.3132 5.1815 5.1836 5.6308 5.6653 6.0330 6.0676 6.1872 6.1968 6.2818 6.2945 8.6994 8.7025 8.7933 8.8396 9.3689 9.4030 9.8500 9.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9837 0.8260 0.0007 0.0004 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 0.2000 ( 6042 PWs) bands (ev): -9.7589 -9.7565 -9.7523 -9.7109 -9.7081 -9.6751 -9.6748 -9.6464 -9.3717 -9.3465 -9.2978 -9.2740 -9.2384 -9.2286 -9.2167 -9.2106 -9.1815 -9.1760 -9.1720 -9.1601 -8.2113 -8.2079 -7.0648 -7.0555 -6.8837 -6.8834 -6.7903 -6.7812 -1.4403 -1.4212 -0.2873 -0.2235 1.5507 1.6276 1.8674 1.9035 2.0265 2.0394 2.2809 2.3505 2.4396 2.4450 2.8294 2.8363 3.0860 3.0973 3.5329 3.5825 4.0590 4.0683 4.2410 4.2502 5.2465 5.2493 5.3478 5.3981 6.1155 6.1579 6.2149 6.2195 6.5580 6.5692 7.5298 7.5414 8.6168 8.6488 9.1618 9.1673 9.2754 9.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1228 0.0062 0.0001 0.0001 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 0.4000 ( 6060 PWs) bands (ev): -9.7608 -9.7560 -9.7402 -9.7206 -9.7123 -9.6950 -9.6600 -9.6428 -9.3776 -9.3647 -9.2892 -9.2809 -9.2370 -9.2300 -9.2162 -9.2057 -9.1942 -9.1877 -9.1702 -9.1618 -7.8839 -7.8751 -7.4345 -7.4239 -6.8762 -6.8666 -6.8157 -6.8051 -1.0150 -0.9819 -0.5519 -0.4888 1.3680 1.4696 1.7186 1.8189 2.1130 2.2008 2.2844 2.3027 2.4543 2.5507 2.7010 2.7172 2.9947 3.0713 3.1759 3.2354 3.9279 3.9853 4.1643 4.2200 5.2705 5.3068 5.5838 5.6228 6.0185 6.0288 6.1254 6.1537 6.3935 6.4121 8.1855 8.2394 8.9457 9.0583 9.5778 9.6168 10.2707 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9880 0.0633 0.0084 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 0.4000 ( 6046 PWs) bands (ev): -9.7575 -9.7499 -9.7367 -9.7240 -9.7131 -9.6890 -9.6828 -9.6583 -9.3548 -9.3431 -9.3052 -9.3026 -9.2363 -9.2294 -9.2182 -9.2065 -9.1985 -9.1821 -9.1761 -9.1650 -7.6459 -7.6343 -7.4168 -7.4091 -7.0367 -7.0339 -6.9197 -6.9099 -0.9781 -0.9678 -0.8159 -0.7826 1.4021 1.4550 1.8691 1.8913 2.0345 2.0692 2.3882 2.4188 2.5899 2.7110 2.7342 2.7929 3.0927 3.1033 3.1599 3.2309 3.9680 3.9835 4.0189 4.0232 5.5059 5.5396 5.5924 5.6159 5.8389 5.8399 6.2927 6.3133 6.4368 6.4558 7.8314 7.8398 8.3790 8.4494 10.4698 10.4992 10.9802 10.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2000 ( 6028 PWs) bands (ev): -9.7611 -9.7569 -9.7539 -9.7114 -9.7102 -9.6751 -9.6736 -9.6465 -9.3725 -9.3499 -9.2982 -9.2737 -9.2384 -9.2281 -9.2160 -9.2106 -9.1817 -9.1757 -9.1720 -9.1600 -8.1339 -8.1316 -7.0558 -7.0461 -6.9085 -6.9011 -6.8666 -6.8636 -1.4354 -1.4144 -0.2245 -0.1666 1.4595 1.4849 1.6019 1.6409 1.8789 1.9716 2.4346 2.4618 2.5462 2.5526 2.9038 2.9114 3.0773 3.0787 3.4084 3.4538 4.1031 4.1097 4.2609 4.2688 5.3590 5.3644 5.5356 5.5727 5.8785 5.9236 6.3867 6.3960 6.4657 6.4678 7.5007 7.5377 8.5993 8.6244 9.2620 9.2644 9.6659 9.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4000 ( 6059 PWs) bands (ev): -9.7629 -9.7574 -9.7411 -9.7215 -9.7122 -9.6938 -9.6601 -9.6429 -9.3790 -9.3671 -9.2890 -9.2798 -9.2374 -9.2302 -9.2157 -9.2057 -9.1938 -9.1877 -9.1701 -9.1617 -7.8223 -7.8139 -7.4012 -7.3905 -6.9059 -6.9006 -6.8703 -6.8638 -1.0724 -1.0407 -0.6109 -0.5579 1.1480 1.1829 1.6333 1.7076 2.0281 2.0518 2.3186 2.3665 2.6514 2.7119 2.7962 2.8748 3.0728 3.1095 3.3629 3.4099 4.0371 4.0748 4.2153 4.2244 5.3454 5.3928 5.6937 5.7267 5.9589 5.9889 6.2716 6.2820 6.3464 6.3604 8.0110 8.0583 8.7216 8.7961 9.9812 9.9967 10.2000 10.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 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 0.4000 ( 6026 PWs) bands (ev): -9.7587 -9.7503 -9.7378 -9.7243 -9.7135 -9.6891 -9.6829 -9.6584 -9.3553 -9.3446 -9.3042 -9.3025 -9.2366 -9.2299 -9.2183 -9.2067 -9.1981 -9.1817 -9.1757 -9.1648 -7.6079 -7.5972 -7.4054 -7.3974 -7.0285 -7.0247 -6.9394 -6.9305 -1.1194 -1.1093 -0.9587 -0.9329 0.9230 0.9375 1.6979 1.7450 2.4104 2.4223 2.4942 2.5252 2.8140 2.8141 2.8966 2.9087 3.1614 3.1638 3.4993 3.5472 4.0733 4.0776 4.1498 4.1558 5.5744 5.5818 5.6741 5.6994 5.9531 5.9611 6.3505 6.3625 6.4108 6.4278 7.5874 7.5900 8.0772 8.1336 10.3625 10.3761 10.4903 10.4915 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 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 k = 0.4000 0.4000 0.4000 ( 6022 PWs) bands (ev): -9.7608 -9.7509 -9.7396 -9.7248 -9.7141 -9.6893 -9.6831 -9.6586 -9.3563 -9.3469 -9.3039 -9.3012 -9.2371 -9.2308 -9.2187 -9.2070 -9.1975 -9.1813 -9.1752 -9.1645 -7.5376 -7.5283 -7.3865 -7.3783 -7.0290 -7.0201 -6.9666 -6.9622 -1.3229 -1.3131 -1.1499 -1.1325 0.4920 0.4985 1.3754 1.3963 2.5888 2.6226 2.8842 2.8955 2.9760 2.9960 3.1497 3.1793 3.2380 3.2719 3.9262 3.9375 4.3035 4.3049 4.4122 4.4287 5.5082 5.5220 5.9751 5.9764 6.1181 6.1226 6.3750 6.3858 6.4348 6.4360 7.2489 7.2885 7.5694 7.6060 9.9314 9.9366 10.5370 10.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.1040 0.0771 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 ( 6055 PWs) bands (ev): -9.7629 -9.7629 -9.7344 -9.7344 -9.6841 -9.6841 -9.6644 -9.6644 -9.3328 -9.3328 -9.3005 -9.3005 -9.2359 -9.2359 -9.2002 -9.2002 -9.1745 -9.1745 -9.1599 -9.1599 -8.3823 -8.3823 -6.9263 -6.9263 -6.7976 -6.7976 -6.7853 -6.7853 -1.8212 -1.8212 -0.0013 -0.0013 1.5731 1.5731 1.9733 1.9733 2.2709 2.2709 2.3229 2.3229 2.7044 2.7044 2.7604 2.7604 2.8943 2.8943 3.9337 3.9337 4.0538 4.0538 4.1622 4.1622 5.2615 5.2615 5.3639 5.3639 6.0194 6.0194 6.3554 6.3554 6.4066 6.4066 7.4058 7.4058 8.1074 8.1074 8.6307 8.6307 9.0916 9.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 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 ( 6030 PWs) bands (ev): -9.7638 -9.7638 -9.7393 -9.7393 -9.6846 -9.6846 -9.6645 -9.6645 -9.3337 -9.3337 -9.3044 -9.3044 -9.2357 -9.2357 -9.2000 -9.2000 -9.1749 -9.1749 -9.1598 -9.1598 -8.1982 -8.1982 -7.1898 -7.1898 -6.7869 -6.7869 -6.7760 -6.7760 -1.7012 -1.7012 0.4583 0.4583 1.1529 1.1529 2.0785 2.0785 2.1948 2.1948 2.2609 2.2609 2.6044 2.6044 2.6705 2.6705 2.7553 2.7553 3.2525 3.2525 3.9931 3.9931 4.1729 4.1729 5.5532 5.5532 5.6365 5.6365 5.7966 5.7966 6.0825 6.0825 6.1289 6.1289 7.8630 7.8630 8.1275 8.1275 9.4548 9.4548 10.2976 10.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6127 0.6127 0.0497 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.0000 ( 6042 PWs) bands (ev): -9.7617 -9.7591 -9.7520 -9.7206 -9.7012 -9.6705 -9.6669 -9.6548 -9.3644 -9.3419 -9.3043 -9.2758 -9.2369 -9.2337 -9.2056 -9.2012 -9.1907 -9.1703 -9.1652 -9.1604 -8.2525 -8.2494 -6.9867 -6.9844 -6.9064 -6.8993 -6.7980 -6.7903 -1.5789 -1.5587 -0.0804 -0.0364 1.4548 1.4813 1.8625 1.9177 2.1138 2.1693 2.2164 2.2840 2.4934 2.5159 2.6926 2.7556 3.0359 3.0450 3.5947 3.6986 4.0076 4.0710 4.2509 4.2591 5.2521 5.2958 5.5494 5.5736 5.9502 5.9736 6.2036 6.2306 6.5503 6.5629 7.7214 7.7837 8.5515 8.5775 8.6582 8.6851 9.3046 9.3125 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 0.9998 0.0002 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 ( 6060 PWs) bands (ev): -9.7633 -9.7601 -9.7569 -9.7239 -9.7019 -9.6697 -9.6673 -9.6550 -9.3659 -9.3469 -9.3048 -9.2772 -9.2372 -9.2330 -9.2057 -9.1994 -9.1913 -9.1705 -9.1652 -9.1603 -8.0799 -8.0766 -7.1492 -7.1404 -6.9455 -6.9439 -6.8138 -6.8055 -1.5031 -1.4793 0.2247 0.2716 1.0679 1.1000 1.6877 1.7478 1.9533 2.0608 2.2097 2.3229 2.5654 2.6419 2.7357 2.7508 2.9821 3.0339 3.3541 3.4906 3.9050 3.9391 4.2118 4.2190 5.5045 5.5526 5.7332 5.7676 5.8454 5.8783 5.9518 5.9661 6.2800 6.3087 8.1556 8.2544 8.6698 8.7202 9.2136 9.2217 10.2724 10.2950 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 0.9999 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 ( 6060 PWs) bands (ev): -9.7610 -9.7590 -9.7492 -9.7326 -9.7008 -9.6845 -9.6491 -9.6410 -9.3871 -9.3790 -9.2828 -9.2726 -9.2334 -9.2286 -9.2158 -9.2134 -9.1949 -9.1788 -9.1661 -9.1629 -7.9054 -7.9016 -7.4269 -7.4241 -6.8615 -6.8504 -6.8171 -6.8060 -0.9893 -0.9430 -0.3837 -0.3150 1.2915 1.3163 1.4747 1.5644 1.8602 1.9730 2.1720 2.2495 2.3929 2.4696 2.9312 3.0278 3.0879 3.1200 3.2600 3.3472 4.0082 4.0647 4.1556 4.1686 5.2427 5.2989 5.7795 5.7906 5.9823 6.0112 6.0463 6.0635 6.3664 6.3919 8.7077 8.7986 9.0177 9.0756 9.7516 9.7756 9.9550 10.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9967 0.9577 0.8653 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 ( 6046 PWs) bands (ev): -9.7653 -9.7614 -9.7506 -9.7342 -9.7000 -9.6828 -9.6492 -9.6409 -9.3898 -9.3835 -9.2823 -9.2719 -9.2340 -9.2275 -9.2155 -9.2119 -9.1951 -9.1786 -9.1662 -9.1628 -7.7610 -7.7573 -7.3343 -7.3316 -7.0410 -7.0286 -6.8973 -6.8855 -0.9785 -0.9323 -0.3253 -0.2643 0.9831 1.0007 1.3364 1.3675 1.8205 1.8836 2.1030 2.1897 2.4452 2.4978 3.1273 3.1322 3.1848 3.2853 3.3098 3.3420 3.9245 3.9402 4.3581 4.3717 5.4648 5.5131 5.6995 5.7133 5.9865 6.0092 6.1450 6.1831 6.4049 6.4242 8.7217 8.8370 9.0927 9.1458 9.9930 10.0579 10.1468 10.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9971 0.0158 0.0010 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 0.2000 ( 6059 PWs) bands (ev): -9.7653 -9.7577 -9.7560 -9.7132 -9.7124 -9.6753 -9.6719 -9.6468 -9.3739 -9.3551 -9.2990 -9.2732 -9.2389 -9.2275 -9.2149 -9.2106 -9.1819 -9.1752 -9.1720 -9.1600 -7.9735 -7.9718 -7.1155 -7.1034 -7.0411 -7.0309 -6.8584 -6.8577 -1.4294 -1.4053 -0.0837 -0.0326 1.1595 1.1807 1.2990 1.3388 1.8405 1.9279 2.5664 2.5777 2.6226 2.6810 2.9322 2.9330 3.0963 3.1403 3.4677 3.5071 4.0344 4.0452 4.2074 4.2085 5.5088 5.5322 5.7665 5.7791 5.8270 5.8683 6.1579 6.1879 6.2369 6.2545 7.7912 7.8478 9.0058 9.0391 9.6177 9.6344 10.3066 10.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0007 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 0.2000 ( 6026 PWs) bands (ev): -9.7663 -9.7592 -9.7425 -9.7230 -9.7121 -9.6922 -9.6601 -9.6429 -9.3811 -9.3709 -9.2887 -9.2780 -9.2379 -9.2305 -9.2147 -9.2057 -9.1931 -9.1876 -9.1699 -9.1615 -7.6971 -7.6890 -7.3379 -7.3267 -7.0352 -7.0220 -6.9259 -6.9155 -1.1630 -1.1342 -0.6740 -0.6340 0.8089 0.8258 1.4920 1.5426 1.9246 1.9562 2.4323 2.4983 2.6922 2.7447 3.0561 3.1239 3.1819 3.2160 3.6685 3.7213 4.0463 4.0626 4.3597 4.3828 5.4486 5.4843 5.8397 5.8731 6.0184 6.0500 6.2281 6.2563 6.4006 6.4138 7.9114 7.9786 8.5150 8.5856 10.1105 10.1187 10.5185 10.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9453 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 6.0888 ev ! total energy = -479.01206497 Ry Harris-Foulkes estimate = -479.01206497 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -287.19071165 Ry hartree contribution = 187.71340464 Ry xc contribution = -134.31488255 Ry ewald contribution = -245.21967076 Ry smearing contrib. (-TS) = -0.00020465 Ry convergence has been achieved in 12 iterations Writing output data file Ga2FeSe4.save init_run : 5.15s CPU 25.37s WALL ( 1 calls) electrons : 87.68s CPU 92.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 3.85s WALL ( 1 calls) potinit : 0.66s CPU 2.65s WALL ( 1 calls) Called by electrons: c_bands : 73.00s CPU 74.83s WALL ( 13 calls) sum_band : 10.81s CPU 11.49s WALL ( 13 calls) v_of_rho : 0.36s CPU 1.41s WALL ( 13 calls) v_h : 0.01s CPU 0.07s WALL ( 13 calls) v_xc : 0.35s CPU 0.82s WALL ( 13 calls) newd : 2.93s CPU 3.15s WALL ( 13 calls) mix_rho : 0.67s CPU 1.51s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 486 calls) cegterg : 70.11s CPU 71.57s WALL ( 234 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.96s WALL ( 234 calls) addusdens : 1.10s CPU 1.17s WALL ( 13 calls) Called by *egterg: h_psi : 34.26s CPU 35.51s WALL ( 892 calls) s_psi : 3.69s CPU 3.86s WALL ( 892 calls) g_psi : 0.09s CPU 0.08s WALL ( 640 calls) cdiaghg : 18.99s CPU 19.01s WALL ( 856 calls) cegterg:over : 6.01s CPU 5.83s WALL ( 640 calls) cegterg:upda : 1.32s CPU 1.51s WALL ( 640 calls) cegterg:last : 0.80s CPU 0.87s WALL ( 234 calls) Called by h_psi: h_psi:vloc : 26.61s CPU 27.16s WALL ( 892 calls) h_psi:vnl : 7.57s CPU 8.22s WALL ( 892 calls) add_vuspsi : 2.75s CPU 3.05s WALL ( 892 calls) General routines calbec : 6.87s CPU 7.08s WALL ( 1126 calls) fft : 0.75s CPU 1.94s WALL ( 397 calls) ffts : 0.14s CPU 0.19s WALL ( 104 calls) fftw : 30.91s CPU 31.10s WALL ( 188084 calls) interpolate : 0.29s CPU 0.49s WALL ( 104 calls) Parallel routines fft_scatter : 21.39s CPU 21.20s WALL ( 188585 calls) PWSCF : 1m40.06s CPU 2m38.05s WALL This run was terminated on: 8:52:49 18Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=