Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:40 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 244 154 42 11368 5686 837 Max 245 155 43 11371 5709 841 Sum 8819 5555 1539 409327 205125 30203 bravais-lattice index = 14 lattice parameter (alat) = 20.1686 a.u. unit-cell volume = 4294.6340 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 20.168575 celldm(2)= 1.000000 celldm(3)= 0.779555 celldm(4)= 0.307132 celldm(5)= 0.307132 celldm(6)= -0.513378 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.513378 0.858162 0.000000 ) a(3) = ( 0.239427 0.422231 0.610002 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.598230 -0.806585 ) b(2) = ( 0.000000 1.165281 -0.806585 ) b(3) = ( 0.000000 0.000000 1.639340 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) I 7.00 126.90450 I( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.5464466), wk = 0.0740741 k( 3) = ( 0.0000000 0.3884269 -0.2688616), wk = 0.0740741 k( 4) = ( 0.0000000 0.3884269 0.2775850), wk = 0.0740741 k( 5) = ( 0.0000000 0.3884269 -0.8153082), wk = 0.0740741 k( 6) = ( 0.3333333 0.1994099 -0.2688616), wk = 0.0740741 k( 7) = ( 0.3333333 0.1994099 0.2775850), wk = 0.0740741 k( 8) = ( 0.3333333 0.1994099 -0.8153082), wk = 0.0740741 k( 9) = ( 0.3333333 0.5878368 -0.5377232), wk = 0.0740741 k( 10) = ( 0.3333333 0.5878368 0.0087234), wk = 0.0740741 k( 11) = ( 0.3333333 0.5878368 -1.0841698), wk = 0.0740741 k( 12) = ( 0.3333333 -0.1890169 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.1890169 0.5464466), wk = 0.0740741 k( 14) = ( 0.3333333 -0.1890169 -0.5464466), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 409327 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 205125 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.30 Mb ( 1438, 196) NL pseudopotentials 5.88 Mb ( 719, 536) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.09 Mb ( 11371) G-vector shells 0.08 Mb ( 11136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.20 Mb ( 1438, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 3.21 Mb ( 536, 2, 196) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 163.99876, renormalised to 164.00000 Starting wfc are 192 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 13.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 56.4 secs total energy = -958.18674672 Ry Harris-Foulkes estimate = -960.05198881 Ry estimated scf accuracy < 2.46297195 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.9 total cpu time spent up to now is 100.8 secs total energy = -958.78038014 Ry Harris-Foulkes estimate = -959.76676718 Ry estimated scf accuracy < 1.91414660 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 134.3 secs total energy = -959.19391973 Ry Harris-Foulkes estimate = -959.22099770 Ry estimated scf accuracy < 0.04669216 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 8.1 total cpu time spent up to now is 186.8 secs total energy = -959.20334292 Ry Harris-Foulkes estimate = -959.22255304 Ry estimated scf accuracy < 0.04606357 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 4.4 total cpu time spent up to now is 220.4 secs total energy = -959.21206095 Ry Harris-Foulkes estimate = -959.21314071 Ry estimated scf accuracy < 0.00224289 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 4.7 total cpu time spent up to now is 262.8 secs total energy = -959.21268279 Ry Harris-Foulkes estimate = -959.21280920 Ry estimated scf accuracy < 0.00025944 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 298.7 secs total energy = -959.21275274 Ry Harris-Foulkes estimate = -959.21276354 Ry estimated scf accuracy < 0.00002624 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 333.6 secs total energy = -959.21275875 Ry Harris-Foulkes estimate = -959.21275918 Ry estimated scf accuracy < 0.00000173 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.1 total cpu time spent up to now is 370.9 secs total energy = -959.21275914 Ry Harris-Foulkes estimate = -959.21275944 Ry estimated scf accuracy < 0.00000067 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 404.4 secs total energy = -959.21275929 Ry Harris-Foulkes estimate = -959.21275931 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 439.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25599 PWs) bands (ev): -23.5141 -23.5141 -23.5038 -23.5038 -21.6806 -21.6806 -21.6747 -21.6747 -21.6181 -21.6181 -21.6154 -21.6154 -21.2230 -21.2230 -21.2224 -21.2224 -20.5900 -20.5900 -20.5848 -20.5848 -20.4692 -20.4692 -20.4532 -20.4532 -11.8774 -11.8774 -11.7017 -11.7017 -11.5942 -11.5942 -11.5256 -11.5256 -9.9598 -9.9598 -9.7610 -9.7610 -9.1437 -9.1437 -9.1254 -9.1254 -8.6747 -8.6747 -8.6476 -8.6476 -8.6174 -8.6174 -8.5945 -8.5945 -5.2379 -5.2379 -5.2300 -5.2300 -5.1554 -5.1554 -5.1308 -5.1308 -4.9971 -4.9971 -4.9438 -4.9438 -3.3460 -3.3460 -3.2893 -3.2893 -3.1506 -3.1506 -3.1181 -3.1181 -2.9323 -2.9323 -2.9067 -2.9067 -2.7911 -2.7911 -2.5631 -2.5631 -2.4677 -2.4677 -2.4558 -2.4558 -2.2888 -2.2888 -2.2412 -2.2412 -2.0089 -2.0089 -1.9854 -1.9854 -1.8129 -1.8129 -1.7269 -1.7269 -1.6907 -1.6907 -1.6475 -1.6475 -1.6246 -1.6246 -1.5116 -1.5116 -1.4786 -1.4786 -1.4334 -1.4334 -1.3544 -1.3544 -1.2937 -1.2937 -1.2020 -1.2020 -1.1582 -1.1582 -1.1572 -1.1572 -1.1031 -1.1031 -1.0045 -1.0045 -0.9494 -0.9494 -0.7943 -0.7943 -0.4947 -0.4947 -0.4341 -0.4341 -0.4248 -0.4248 -0.4144 -0.4144 -0.4057 -0.4057 -0.3609 -0.3609 -0.2942 -0.2942 0.0847 0.0847 0.1738 0.1738 0.1868 0.1868 0.5882 0.5882 0.8444 0.8444 1.0842 1.0842 1.1698 1.1698 1.3354 1.3354 1.3732 1.3732 1.7095 1.7095 1.8034 1.8034 1.9420 1.9420 2.0919 2.0919 2.1290 2.1290 3.4254 3.4254 3.7290 3.7290 3.7519 3.7519 3.8676 3.8676 3.9873 3.9873 4.1212 4.1212 6.9561 6.9561 7.5406 7.5406 8.0151 8.0151 8.4463 8.4463 8.7702 8.7702 8.9684 8.9684 8.9942 8.9942 9.0327 9.0327 9.0372 9.0372 9.0821 9.0821 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5464 ( 25669 PWs) bands (ev): -23.5115 -23.5115 -23.5064 -23.5064 -21.6792 -21.6792 -21.6763 -21.6763 -21.6173 -21.6173 -21.6160 -21.6160 -21.2229 -21.2229 -21.2226 -21.2226 -20.5889 -20.5889 -20.5863 -20.5863 -20.4650 -20.4650 -20.4570 -20.4570 -11.8355 -11.8355 -11.7507 -11.7507 -11.5717 -11.5717 -11.5407 -11.5407 -9.9113 -9.9113 -9.8125 -9.8125 -9.1435 -9.1435 -9.1357 -9.1357 -8.6724 -8.6724 -8.6551 -8.6551 -8.6202 -8.6202 -8.5830 -8.5830 -5.2335 -5.2335 -5.2296 -5.2296 -5.1478 -5.1478 -5.1345 -5.1345 -4.9940 -4.9940 -4.9658 -4.9658 -3.3286 -3.3286 -3.2984 -3.2984 -3.1625 -3.1625 -3.1454 -3.1454 -2.9295 -2.9295 -2.9091 -2.9091 -2.6384 -2.6384 -2.5390 -2.5390 -2.4711 -2.4711 -2.3988 -2.3988 -2.3503 -2.3503 -2.2683 -2.2683 -2.0286 -2.0286 -2.0151 -2.0151 -1.7464 -1.7464 -1.7168 -1.7168 -1.7034 -1.7034 -1.6615 -1.6615 -1.6082 -1.6082 -1.5641 -1.5641 -1.4965 -1.4965 -1.4753 -1.4753 -1.3040 -1.3040 -1.2842 -1.2842 -1.2148 -1.2148 -1.1947 -1.1947 -1.1359 -1.1359 -1.1073 -1.1073 -0.9357 -0.9357 -0.9069 -0.9069 -0.7180 -0.7180 -0.5496 -0.5496 -0.4484 -0.4484 -0.4331 -0.4331 -0.3957 -0.3957 -0.3662 -0.3662 -0.3537 -0.3537 -0.3360 -0.3360 0.0243 0.0243 0.0783 0.0783 0.4095 0.4095 0.6694 0.6694 0.7761 0.7761 0.9733 0.9733 1.1753 1.1753 1.2552 1.2552 1.4043 1.4043 1.5552 1.5552 1.8009 1.8009 1.8663 1.8663 2.0229 2.0229 2.0577 2.0577 3.5166 3.5166 3.6651 3.6651 3.7806 3.7806 3.8196 3.8196 4.0164 4.0164 4.0616 4.0616 7.3247 7.3247 7.4734 7.4734 8.1129 8.1129 8.5971 8.5971 8.6097 8.6097 8.8467 8.8467 8.9383 8.9383 8.9956 8.9956 9.0910 9.0910 9.1391 9.1391 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3884-0.2689 ( 25652 PWs) bands (ev): -23.5115 -23.5115 -23.5064 -23.5064 -21.6793 -21.6793 -21.6763 -21.6763 -21.6173 -21.6173 -21.6159 -21.6159 -21.2229 -21.2229 -21.2226 -21.2226 -20.5891 -20.5891 -20.5861 -20.5861 -20.4650 -20.4650 -20.4570 -20.4570 -11.8342 -11.8342 -11.7309 -11.7309 -11.5939 -11.5939 -11.5458 -11.5458 -9.9076 -9.9076 -9.8037 -9.8037 -9.1812 -9.1812 -9.1074 -9.1074 -8.7136 -8.7136 -8.6544 -8.6544 -8.5893 -8.5893 -8.5624 -8.5624 -5.2293 -5.2293 -5.2134 -5.2134 -5.1524 -5.1524 -5.1365 -5.1365 -4.9888 -4.9888 -4.9722 -4.9722 -3.2927 -3.2927 -3.2684 -3.2684 -3.1204 -3.1204 -3.0761 -3.0761 -2.9681 -2.9681 -2.9099 -2.9099 -2.7867 -2.7867 -2.6668 -2.6668 -2.5391 -2.5391 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.0727 -1.9362 -1.9362 -1.7799 -1.7799 -1.6402 -1.6402 -1.6059 -1.6059 -1.5274 -1.5274 -1.4989 -1.4989 -1.4103 -1.4103 -1.3392 -1.3392 -1.3229 -1.3229 -1.2467 -1.2467 -1.2170 -1.2170 -1.1597 -1.1597 -1.1295 -1.1295 -1.0925 -1.0925 -0.9701 -0.9701 -0.8889 -0.8889 -0.6578 -0.6578 -0.4795 -0.4795 -0.4532 -0.4532 -0.4354 -0.4354 -0.4041 -0.4041 -0.3846 -0.3846 -0.3612 -0.3612 -0.2884 -0.2884 0.0615 0.0615 0.1831 0.1831 0.5033 0.5033 0.5865 0.5865 0.7469 0.7469 0.8801 0.8801 1.1301 1.1301 1.2077 1.2077 1.3759 1.3759 1.4885 1.4885 1.7475 1.7475 1.8914 1.8914 1.9460 1.9460 2.0554 2.0554 3.5385 3.5385 3.7375 3.7375 3.8069 3.8069 3.8363 3.8363 3.9684 3.9684 4.0388 4.0388 7.3714 7.3714 7.4057 7.4057 8.2518 8.2518 8.4524 8.4524 8.7328 8.7328 8.8518 8.8518 9.0427 9.0427 9.1480 9.1480 9.2189 9.2189 9.2556 9.2556 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5878-0.5377 ( 25608 PWs) bands (ev): -23.5111 -23.5111 -23.5068 -23.5068 -21.6785 -21.6785 -21.6771 -21.6771 -21.6169 -21.6169 -21.6163 -21.6163 -21.2229 -21.2229 -21.2226 -21.2226 -20.5877 -20.5877 -20.5875 -20.5875 -20.4652 -20.4652 -20.4568 -20.4568 -11.7796 -11.7796 -11.7669 -11.7669 -11.6098 -11.6098 -11.5559 -11.5559 -9.8625 -9.8625 -9.8321 -9.8321 -9.2227 -9.2227 -9.0573 -9.0573 -8.7468 -8.7468 -8.7125 -8.7125 -8.5459 -8.5459 -8.5300 -8.5300 -5.2306 -5.2306 -5.1993 -5.1993 -5.1604 -5.1604 -5.1275 -5.1275 -4.9930 -4.9930 -4.9688 -4.9688 -3.2317 -3.2317 -3.2249 -3.2249 -3.1297 -3.1297 -3.0157 -3.0157 -2.9578 -2.9578 -2.9318 -2.9318 -2.8623 -2.8623 -2.6859 -2.6859 -2.6086 -2.6086 -2.4803 -2.4803 -2.3928 -2.3928 -2.3304 -2.3304 -2.2221 -2.2221 -2.0840 -2.0840 -1.9421 -1.9421 -1.9191 -1.9191 -1.6265 -1.6265 -1.5472 -1.5472 -1.4419 -1.4419 -1.4132 -1.4132 -1.3537 -1.3537 -1.3459 -1.3459 -1.2954 -1.2954 -1.2318 -1.2318 -1.2030 -1.2030 -1.1838 -1.1838 -1.1005 -1.1005 -1.0760 -1.0760 -0.9068 -0.9068 -0.8465 -0.8465 -0.5056 -0.5056 -0.4549 -0.4549 -0.4426 -0.4426 -0.4313 -0.4313 -0.3812 -0.3812 -0.3670 -0.3670 -0.3274 -0.3274 -0.2857 -0.2857 0.0477 0.0477 0.2068 0.2068 0.5027 0.5027 0.5702 0.5702 0.7284 0.7284 0.8026 0.8026 0.9956 0.9956 1.2137 1.2137 1.3926 1.3926 1.4363 1.4363 1.6276 1.6276 1.9050 1.9050 2.0160 2.0160 2.0990 2.0990 3.6321 3.6321 3.7492 3.7492 3.8066 3.8066 3.8717 3.8717 3.9384 3.9384 4.0293 4.0293 7.4281 7.4281 7.4790 7.4790 8.3861 8.3861 8.4351 8.4351 8.5318 8.5318 8.6472 8.6472 8.9719 8.9719 9.0493 9.0493 9.1582 9.1582 9.4769 9.4769 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5878 0.0087 ( 25611 PWs) bands (ev): -23.5115 -23.5115 -23.5064 -23.5064 -21.6793 -21.6793 -21.6763 -21.6763 -21.6173 -21.6173 -21.6159 -21.6159 -21.2229 -21.2229 -21.2226 -21.2226 -20.5889 -20.5889 -20.5863 -20.5863 -20.4650 -20.4650 -20.4570 -20.4570 -11.8011 -11.8011 -11.7248 -11.7248 -11.6046 -11.6046 -11.5814 -11.5814 -9.8959 -9.8959 -9.7996 -9.7996 -9.1816 -9.1816 -9.1053 -9.1053 -8.7405 -8.7405 -8.7301 -8.7301 -8.5576 -8.5576 -8.5034 -8.5034 -5.2196 -5.2196 -5.2076 -5.2076 -5.1520 -5.1520 -5.1398 -5.1398 -4.9892 -4.9892 -4.9757 -4.9757 -3.2374 -3.2374 -3.2194 -3.2194 -3.0991 -3.0991 -3.0795 -3.0795 -2.9569 -2.9569 -2.9379 -2.9379 -2.7976 -2.7976 -2.6530 -2.6530 -2.6092 -2.6092 -2.4974 -2.4974 -2.4228 -2.4228 -2.3492 -2.3492 -2.1713 -2.1713 -2.0211 -2.0211 -1.9556 -1.9556 -1.9046 -1.9046 -1.5613 -1.5613 -1.5354 -1.5354 -1.5149 -1.5149 -1.4454 -1.4454 -1.3867 -1.3867 -1.3190 -1.3190 -1.2938 -1.2938 -1.2833 -1.2833 -1.1874 -1.1874 -1.1445 -1.1445 -1.1067 -1.1067 -1.0646 -1.0646 -0.9417 -0.9417 -0.8686 -0.8686 -0.5367 -0.5367 -0.4704 -0.4704 -0.4312 -0.4312 -0.4220 -0.4220 -0.3930 -0.3930 -0.3845 -0.3845 -0.3231 -0.3231 -0.2031 -0.2031 0.0691 0.0691 0.1706 0.1706 0.4617 0.4617 0.5974 0.5974 0.6805 0.6805 0.9447 0.9447 1.0419 1.0419 1.1403 1.1403 1.3139 1.3139 1.4499 1.4499 1.6876 1.6876 1.8584 1.8584 1.9453 1.9453 2.0153 2.0153 3.6489 3.6489 3.7274 3.7274 3.7993 3.7993 3.8456 3.8456 3.9717 3.9717 4.0103 4.0103 7.4331 7.4331 7.4713 7.4713 8.4271 8.4271 8.5644 8.5644 8.6484 8.6484 8.8834 8.8834 8.9554 8.9554 8.9832 8.9832 9.2297 9.2297 9.3084 9.3084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5878-1.0842 ( 25629 PWs) bands (ev): -23.5137 -23.5137 -23.5042 -23.5042 -21.6798 -21.6798 -21.6755 -21.6755 -21.6178 -21.6178 -21.6158 -21.6158 -21.2230 -21.2230 -21.2224 -21.2224 -20.5888 -20.5888 -20.5860 -20.5860 -20.4695 -20.4695 -20.4530 -20.4530 -11.8072 -11.8072 -11.7138 -11.7138 -11.6375 -11.6375 -11.5563 -11.5563 -9.9082 -9.9082 -9.7815 -9.7815 -9.1882 -9.1882 -9.0992 -9.0992 -8.7484 -8.7484 -8.7001 -8.7001 -8.5615 -8.5615 -8.5196 -8.5196 -5.2317 -5.2317 -5.2014 -5.2014 -5.1615 -5.1615 -5.1254 -5.1254 -4.9949 -4.9949 -4.9565 -4.9565 -3.2319 -3.2319 -3.2146 -3.2146 -3.1526 -3.1526 -3.0284 -3.0284 -2.9674 -2.9674 -2.9344 -2.9344 -2.7753 -2.7753 -2.7339 -2.7339 -2.5653 -2.5653 -2.5174 -2.5174 -2.4560 -2.4560 -2.3708 -2.3708 -2.0919 -2.0919 -2.0571 -2.0571 -1.9919 -1.9919 -1.9437 -1.9437 -1.6194 -1.6194 -1.5284 -1.5284 -1.5161 -1.5161 -1.4410 -1.4410 -1.3704 -1.3704 -1.3110 -1.3110 -1.2666 -1.2666 -1.2269 -1.2269 -1.2089 -1.2089 -1.1760 -1.1760 -1.1093 -1.1093 -1.0575 -1.0575 -0.9007 -0.9007 -0.8638 -0.8638 -0.5375 -0.5375 -0.4899 -0.4899 -0.4232 -0.4232 -0.3957 -0.3957 -0.3832 -0.3832 -0.3533 -0.3533 -0.3236 -0.3236 -0.1983 -0.1983 -0.0384 -0.0384 0.2394 0.2394 0.4465 0.4465 0.5299 0.5299 0.6867 0.6867 0.9192 0.9192 1.0540 1.0540 1.2069 1.2069 1.3421 1.3421 1.5525 1.5525 1.5984 1.5984 1.9213 1.9213 1.9647 1.9647 2.0904 2.0904 3.5867 3.5867 3.7533 3.7533 3.8164 3.8164 3.8686 3.8686 3.9408 3.9408 4.0261 4.0261 7.4250 7.4250 7.4513 7.4513 8.2481 8.2481 8.3205 8.3205 8.5394 8.5394 8.7285 8.7285 8.9748 8.9748 8.9867 8.9867 9.0792 9.0792 9.4692 9.4693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.1890 0.0000 ( 25654 PWs) bands (ev): -23.5137 -23.5137 -23.5042 -23.5042 -21.6799 -21.6799 -21.6754 -21.6754 -21.6178 -21.6178 -21.6158 -21.6158 -21.2230 -21.2230 -21.2224 -21.2224 -20.5889 -20.5889 -20.5859 -20.5859 -20.4695 -20.4695 -20.4530 -20.4530 -11.8296 -11.8296 -11.6890 -11.6890 -11.6560 -11.6560 -11.5392 -11.5392 -9.9116 -9.9116 -9.7799 -9.7799 -9.2013 -9.2013 -9.0540 -9.0540 -8.8010 -8.8010 -8.6771 -8.6771 -8.5776 -8.5776 -8.5025 -8.5025 -5.2317 -5.2317 -5.1998 -5.1998 -5.1617 -5.1617 -5.1250 -5.1250 -4.9984 -4.9984 -4.9546 -4.9546 -3.2449 -3.2449 -3.2230 -3.2230 -3.1103 -3.1103 -3.0073 -3.0073 -2.9916 -2.9916 -2.9467 -2.9467 -2.8171 -2.8171 -2.7461 -2.7461 -2.5904 -2.5904 -2.5272 -2.5272 -2.3793 -2.3793 -2.3033 -2.3033 -2.2071 -2.2071 -2.0539 -2.0539 -2.0010 -2.0010 -1.9118 -1.9118 -1.5547 -1.5547 -1.5178 -1.5178 -1.4877 -1.4877 -1.4744 -1.4744 -1.4258 -1.4258 -1.3386 -1.3386 -1.2525 -1.2525 -1.2190 -1.2190 -1.1663 -1.1663 -1.1501 -1.1501 -1.1113 -1.1113 -1.0729 -1.0729 -1.0091 -1.0091 -0.9017 -0.9017 -0.5340 -0.5340 -0.4668 -0.4668 -0.4208 -0.4208 -0.4119 -0.4119 -0.4042 -0.4042 -0.3751 -0.3751 -0.3204 -0.3204 -0.1545 -0.1545 -0.0231 -0.0231 0.2996 0.2996 0.4078 0.4078 0.5263 0.5263 0.6770 0.6770 0.9233 0.9233 1.0159 1.0159 1.1800 1.1800 1.4106 1.4106 1.5660 1.5660 1.6283 1.6283 1.9598 1.9598 2.0375 2.0375 2.1303 2.1303 3.5489 3.5489 3.7401 3.7401 3.7866 3.7866 3.8792 3.8792 3.9977 3.9977 4.0664 4.0664 7.2266 7.2266 7.5254 7.5254 8.2264 8.2264 8.4506 8.4506 8.5620 8.5620 8.6089 8.6089 8.8104 8.8104 9.1089 9.1089 9.1202 9.1202 9.2974 9.2974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.1890 0.5464 ( 25623 PWs) bands (ev): -23.5113 -23.5113 -23.5066 -23.5066 -21.6789 -21.6789 -21.6767 -21.6767 -21.6171 -21.6171 -21.6161 -21.6161 -21.2229 -21.2229 -21.2226 -21.2226 -20.5884 -20.5884 -20.5868 -20.5868 -20.4652 -20.4652 -20.4569 -20.4569 -11.7965 -11.7965 -11.7315 -11.7315 -11.6186 -11.6186 -11.5657 -11.5657 -9.8806 -9.8806 -9.8152 -9.8152 -9.1700 -9.1700 -9.0978 -9.0978 -8.7802 -8.7802 -8.7279 -8.7279 -8.5371 -8.5371 -8.5067 -8.5067 -5.2215 -5.2215 -5.2073 -5.2073 -5.1533 -5.1533 -5.1363 -5.1363 -4.9936 -4.9936 -4.9718 -4.9718 -3.2357 -3.2357 -3.2243 -3.2243 -3.1002 -3.1002 -3.0478 -3.0478 -2.9841 -2.9841 -2.9617 -2.9617 -2.7348 -2.7348 -2.6668 -2.6668 -2.5614 -2.5614 -2.4910 -2.4910 -2.4181 -2.4181 -2.3423 -2.3423 -2.2045 -2.2045 -2.1426 -2.1426 -1.9480 -1.9480 -1.9087 -1.9087 -1.5830 -1.5830 -1.5606 -1.5606 -1.4495 -1.4495 -1.4377 -1.4377 -1.4090 -1.4090 -1.3111 -1.3111 -1.2795 -1.2795 -1.2488 -1.2488 -1.1843 -1.1843 -1.1589 -1.1589 -1.1130 -1.1130 -1.0837 -1.0837 -0.9214 -0.9214 -0.8318 -0.8318 -0.5068 -0.5068 -0.4661 -0.4661 -0.4347 -0.4347 -0.4097 -0.4097 -0.3837 -0.3837 -0.3423 -0.3423 -0.3240 -0.3240 -0.2932 -0.2932 0.0353 0.0353 0.1693 0.1693 0.5075 0.5075 0.5886 0.5886 0.7023 0.7023 0.8736 0.8736 1.0378 1.0378 1.1808 1.1808 1.3446 1.3446 1.4239 1.4239 1.6705 1.6705 1.8242 1.8242 1.9390 1.9390 2.0399 2.0399 3.6312 3.6312 3.7141 3.7141 3.7889 3.7889 3.8587 3.8587 3.9878 3.9878 4.0352 4.0352 7.4778 7.4778 7.5521 7.5521 8.3940 8.3940 8.5425 8.5425 8.6430 8.6430 8.7254 8.7254 8.9991 8.9992 9.1486 9.1486 9.1758 9.1758 9.2910 9.2911 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.1890-0.5464 ( 25623 PWs) bands (ev): -23.5113 -23.5113 -23.5066 -23.5066 -21.6789 -21.6789 -21.6767 -21.6767 -21.6171 -21.6171 -21.6161 -21.6161 -21.2229 -21.2229 -21.2226 -21.2226 -20.5884 -20.5884 -20.5868 -20.5868 -20.4652 -20.4652 -20.4569 -20.4569 -11.7965 -11.7965 -11.7315 -11.7315 -11.6186 -11.6186 -11.5657 -11.5657 -9.8806 -9.8806 -9.8152 -9.8152 -9.1700 -9.1700 -9.0978 -9.0978 -8.7802 -8.7802 -8.7279 -8.7279 -8.5371 -8.5371 -8.5067 -8.5067 -5.2215 -5.2215 -5.2073 -5.2073 -5.1533 -5.1533 -5.1363 -5.1363 -4.9936 -4.9936 -4.9718 -4.9718 -3.2357 -3.2357 -3.2243 -3.2243 -3.1002 -3.1002 -3.0478 -3.0478 -2.9841 -2.9841 -2.9617 -2.9617 -2.7348 -2.7348 -2.6668 -2.6668 -2.5614 -2.5614 -2.4910 -2.4910 -2.4181 -2.4181 -2.3423 -2.3423 -2.2045 -2.2045 -2.1426 -2.1426 -1.9480 -1.9480 -1.9087 -1.9087 -1.5830 -1.5830 -1.5606 -1.5606 -1.4495 -1.4495 -1.4377 -1.4377 -1.4090 -1.4090 -1.3111 -1.3111 -1.2795 -1.2795 -1.2488 -1.2488 -1.1843 -1.1843 -1.1589 -1.1589 -1.1130 -1.1130 -1.0837 -1.0837 -0.9214 -0.9214 -0.8318 -0.8318 -0.5068 -0.5068 -0.4661 -0.4661 -0.4347 -0.4347 -0.4097 -0.4097 -0.3837 -0.3837 -0.3423 -0.3423 -0.3240 -0.3240 -0.2932 -0.2932 0.0353 0.0353 0.1693 0.1693 0.5075 0.5075 0.5886 0.5886 0.7023 0.7023 0.8736 0.8736 1.0378 1.0378 1.1808 1.1808 1.3446 1.3446 1.4239 1.4239 1.6705 1.6705 1.8242 1.8242 1.9390 1.9390 2.0399 2.0399 3.6312 3.6312 3.7141 3.7141 3.7889 3.7889 3.8587 3.8587 3.9878 3.9878 4.0352 4.0352 7.4778 7.4778 7.5521 7.5521 8.3940 8.3940 8.5425 8.5425 8.6430 8.6430 8.7254 8.7254 8.9991 8.9992 9.1486 9.1486 9.1758 9.1758 9.2910 9.2910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 2.7918 ev ! total energy = -959.21275930 Ry Harris-Foulkes estimate = -959.21275930 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -709.78645412 Ry hartree contribution = 433.82998410 Ry xc contribution = -296.48153114 Ry ewald contribution = -386.77475814 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AsI5F6.save init_run : 17.23s CPU 11.92s WALL ( 1 calls) electrons : 603.26s CPU 425.87s WALL ( 1 calls) Called by init_run: wfcinit : 13.69s CPU 9.09s WALL ( 1 calls) potinit : 0.64s CPU 0.62s WALL ( 1 calls) Called by electrons: c_bands : 447.20s CPU 343.75s WALL ( 11 calls) sum_band : 144.07s CPU 74.97s WALL ( 11 calls) v_of_rho : 0.86s CPU 0.47s WALL ( 12 calls) v_h : 0.06s CPU 0.04s WALL ( 12 calls) v_xc : 0.80s CPU 0.44s WALL ( 12 calls) newd : 10.79s CPU 6.48s WALL ( 12 calls) mix_rho : 0.56s CPU 0.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.67s CPU 1.41s WALL ( 322 calls) cegterg : 418.08s CPU 328.61s WALL ( 154 calls) Called by sum_band: sum_band:bec : 7.70s CPU 3.88s WALL ( 154 calls) addusdens : 5.78s CPU 4.03s WALL ( 11 calls) Called by *egterg: h_psi : 285.42s CPU 195.63s WALL ( 742 calls) s_psi : 25.98s CPU 25.93s WALL ( 742 calls) g_psi : 0.58s CPU 0.67s WALL ( 574 calls) cdiaghg : 54.84s CPU 55.69s WALL ( 728 calls) cegterg:over : 20.85s CPU 20.86s WALL ( 574 calls) cegterg:upda : 17.87s CPU 18.02s WALL ( 574 calls) cegterg:last : 6.44s CPU 6.47s WALL ( 154 calls) cdiaghg:chol : 3.65s CPU 3.74s WALL ( 728 calls) cdiaghg:inve : 2.76s CPU 2.77s WALL ( 728 calls) cdiaghg:para : 5.27s CPU 5.38s WALL ( 1456 calls) Called by h_psi: h_psi:vloc : 234.69s CPU 145.15s WALL ( 742 calls) h_psi:vnl : 48.74s CPU 48.89s WALL ( 742 calls) add_vuspsi : 24.04s CPU 24.22s WALL ( 742 calls) General routines calbec : 50.20s CPU 37.65s WALL ( 896 calls) fft : 1.82s CPU 1.02s WALL ( 356 calls) ffts : 0.36s CPU 0.20s WALL ( 92 calls) fftw : 287.56s CPU 166.66s WALL ( 396140 calls) interpolate : 0.80s CPU 0.43s WALL ( 92 calls) Parallel routines fft_scatter : 85.42s CPU 60.61s WALL ( 396588 calls) PWSCF : 10m31.88s CPU 7m40.49s WALL This run was terminated on: 20:34:21 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=