Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:12 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 194 160 42 10086 7578 1046 Max 195 161 43 10091 7598 1051 Sum 6997 5773 1531 363149 273227 37735 bravais-lattice index = 14 lattice parameter (alat) = 17.7048 a.u. unit-cell volume = 3688.9512 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 17.704843 celldm(2)= 1.000000 celldm(3)= 0.767531 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.767531 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.302879 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops. (no 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3837656 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3837656 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3837656 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -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 ) ( -0.3837656 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3837656 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3837656 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 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 0.4342929), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4342929), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4342929), wk = 0.1481481 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 363149 G-vectors FFT dimensions: ( 108, 108, 80) Smooth grid: 273227 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.92 Mb ( 1884, 206) NL pseudopotentials 5.00 Mb ( 942, 348) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.08 Mb ( 10088) G-vector shells 0.03 Mb ( 4481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.69 Mb ( 1884, 824) Each subspace H/S matrix 0.65 Mb ( 206, 206) Each matrix 2.19 Mb ( 348, 2, 206) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 171.92283, renormalised to 172.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 4.2 total cpu time spent up to now is 37.4 secs total energy = -1457.67127843 Ry Harris-Foulkes estimate = -1458.33115460 Ry estimated scf accuracy < 0.98605696 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 5.2 total cpu time spent up to now is 57.1 secs total energy = -1454.20348873 Ry Harris-Foulkes estimate = -1460.24531775 Ry estimated scf accuracy < 50.70334276 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 4.0 total cpu time spent up to now is 74.9 secs total energy = -1457.87968950 Ry Harris-Foulkes estimate = -1458.38859921 Ry estimated scf accuracy < 4.43809474 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.0 secs total energy = -1458.10509254 Ry Harris-Foulkes estimate = -1458.12823264 Ry estimated scf accuracy < 0.15052893 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-05, avg # of iterations = 2.7 total cpu time spent up to now is 100.9 secs total energy = -1458.10554083 Ry Harris-Foulkes estimate = -1458.11483625 Ry estimated scf accuracy < 0.07215264 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.7 secs total energy = -1458.10531594 Ry Harris-Foulkes estimate = -1458.11139812 Ry estimated scf accuracy < 0.03504190 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 1.3 total cpu time spent up to now is 124.6 secs total energy = -1458.10791948 Ry Harris-Foulkes estimate = -1458.10819122 Ry estimated scf accuracy < 0.00316238 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 5.0 total cpu time spent up to now is 141.1 secs total energy = -1458.10819274 Ry Harris-Foulkes estimate = -1458.10827351 Ry estimated scf accuracy < 0.00045563 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 154.5 secs total energy = -1458.10824504 Ry Harris-Foulkes estimate = -1458.10824810 Ry estimated scf accuracy < 0.00005894 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 167.1 secs total energy = -1458.10824948 Ry Harris-Foulkes estimate = -1458.10824937 Ry estimated scf accuracy < 0.00000696 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 181.7 secs total energy = -1458.10825092 Ry Harris-Foulkes estimate = -1458.10825091 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 197.8 secs total energy = -1458.10825103 Ry Harris-Foulkes estimate = -1458.10825103 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 2.8 total cpu time spent up to now is 212.3 secs total energy = -1458.10825103 Ry Harris-Foulkes estimate = -1458.10825104 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 224.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34163 PWs) bands (ev): -48.2450 -48.2450 -48.2447 -48.2447 -48.2447 -48.2447 -48.2443 -48.2443 -48.2440 -48.2440 -48.2440 -48.2440 -48.1577 -48.1577 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -20.2958 -20.2958 -20.2956 -20.2956 -20.2936 -20.2936 -20.2912 -20.2912 -20.2911 -20.2911 -20.2892 -20.2892 -20.2149 -20.2149 -20.2143 -20.2143 -20.2114 -20.2114 -20.2110 -20.2110 -20.2109 -20.2109 -20.2076 -20.2076 -20.1261 -20.1261 -20.1224 -20.1224 -20.1218 -20.1218 -20.1214 -20.1214 -20.1198 -20.1198 -20.1173 -20.1173 -20.1094 -20.1094 -20.1093 -20.1093 -20.1050 -20.1050 -20.1010 -20.1010 -20.0992 -20.0992 -20.0984 -20.0984 -20.0377 -20.0377 -20.0375 -20.0375 -20.0362 -20.0362 -20.0359 -20.0359 -20.0351 -20.0351 -20.0338 -20.0338 -20.0295 -20.0295 -20.0249 -20.0249 -20.0244 -20.0244 -20.0239 -20.0239 -20.0232 -20.0232 -20.0232 -20.0232 -8.6231 -8.6231 -8.4105 -8.4105 -8.2304 -8.2304 -8.2292 -8.2292 -8.1989 -8.1989 -8.1804 -8.1804 -8.1793 -8.1793 -8.1434 -8.1434 -0.0824 -0.0824 -0.0710 -0.0710 0.3547 0.3547 0.3566 0.3566 0.5941 0.5941 0.7581 0.7581 0.7844 0.7844 0.9119 0.9119 1.2115 1.2115 1.2299 1.2299 1.2647 1.2647 1.3078 1.3078 1.5092 1.5092 1.5608 1.5608 1.6295 1.6295 1.6820 1.6820 1.8443 1.8443 1.8568 1.8568 1.9375 1.9375 2.0293 2.0293 2.0372 2.0372 2.0706 2.0706 2.2014 2.2014 2.3500 2.3500 3.9628 3.9628 3.9661 3.9661 4.0182 4.0182 4.0274 4.0274 4.1318 4.1318 4.3467 4.3467 4.3630 4.3630 4.3998 4.3998 4.4566 4.4566 4.4732 4.4732 4.6856 4.6856 6.2488 6.2488 6.5277 6.5277 6.9798 6.9798 6.9802 6.9802 7.2861 7.2861 7.3737 7.3737 7.3847 7.3847 7.7631 7.7631 7.8315 7.8315 7.8323 7.8323 9.1136 9.1136 9.1414 9.1414 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0013 0.0013 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4343 ( 34050 PWs) bands (ev): -48.2448 -48.2448 -48.2445 -48.2445 -48.2445 -48.2445 -48.2444 -48.2444 -48.2442 -48.2442 -48.2441 -48.2441 -48.1576 -48.1576 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -20.2944 -20.2944 -20.2944 -20.2944 -20.2928 -20.2928 -20.2921 -20.2921 -20.2917 -20.2917 -20.2901 -20.2901 -20.2140 -20.2140 -20.2136 -20.2136 -20.2121 -20.2121 -20.2120 -20.2120 -20.2100 -20.2100 -20.2084 -20.2084 -20.1247 -20.1247 -20.1223 -20.1223 -20.1209 -20.1209 -20.1208 -20.1208 -20.1199 -20.1199 -20.1183 -20.1183 -20.1080 -20.1080 -20.1076 -20.1076 -20.1036 -20.1036 -20.1029 -20.1029 -20.1017 -20.1017 -20.1002 -20.1002 -20.0378 -20.0378 -20.0378 -20.0378 -20.0355 -20.0355 -20.0352 -20.0352 -20.0351 -20.0351 -20.0342 -20.0342 -20.0282 -20.0282 -20.0255 -20.0255 -20.0248 -20.0248 -20.0245 -20.0245 -20.0229 -20.0229 -20.0228 -20.0228 -8.5468 -8.5468 -8.4215 -8.4215 -8.2321 -8.2321 -8.2168 -8.2168 -8.2156 -8.2156 -8.1917 -8.1917 -8.1906 -8.1906 -8.1850 -8.1850 -0.1661 -0.1661 -0.0675 -0.0675 0.3047 0.3047 0.3053 0.3053 0.4968 0.4968 0.5039 0.5039 0.6611 0.6611 1.1640 1.1640 1.3207 1.3207 1.3315 1.3315 1.3563 1.3563 1.4060 1.4060 1.4713 1.4713 1.5575 1.5575 1.5994 1.5994 1.6486 1.6486 1.7216 1.7216 1.7829 1.7829 1.9436 1.9436 2.1284 2.1284 2.1893 2.1893 2.2971 2.2971 2.3002 2.3002 2.3400 2.3400 3.9315 3.9315 3.9413 3.9413 3.9562 3.9562 3.9669 3.9669 4.2434 4.2434 4.3078 4.3078 4.3624 4.3624 4.3719 4.3719 4.3902 4.3902 4.4123 4.4123 5.6677 5.6677 6.2994 6.2994 6.4519 6.4519 6.6697 6.6697 6.6705 6.6705 6.6922 6.6922 7.2760 7.2760 7.2798 7.2798 8.3602 8.3602 8.4542 8.4542 8.4793 8.4793 8.4880 8.4880 8.7789 8.7805 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 1.0000 1.0000 1.0000 1.0000 0.7139 0.7139 0.0215 0.0215 0.0004 0.0004 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 34176 PWs) bands (ev): -48.2449 -48.2449 -48.2448 -48.2448 -48.2447 -48.2447 -48.2442 -48.2442 -48.2440 -48.2440 -48.2440 -48.2440 -48.1577 -48.1577 -48.1576 -48.1576 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -20.2959 -20.2958 -20.2955 -20.2950 -20.2945 -20.2937 -20.2916 -20.2914 -20.2907 -20.2902 -20.2897 -20.2891 -20.2145 -20.2145 -20.2139 -20.2139 -20.2121 -20.2121 -20.2114 -20.2111 -20.2103 -20.2101 -20.2083 -20.2080 -20.1265 -20.1249 -20.1236 -20.1233 -20.1224 -20.1222 -20.1213 -20.1208 -20.1195 -20.1183 -20.1177 -20.1176 -20.1103 -20.1103 -20.1077 -20.1074 -20.1059 -20.1057 -20.1012 -20.1003 -20.0995 -20.0987 -20.0986 -20.0985 -20.0378 -20.0377 -20.0370 -20.0370 -20.0367 -20.0363 -20.0359 -20.0356 -20.0355 -20.0350 -20.0338 -20.0338 -20.0287 -20.0279 -20.0258 -20.0252 -20.0251 -20.0249 -20.0241 -20.0240 -20.0238 -20.0233 -20.0229 -20.0229 -8.5745 -8.5744 -8.4528 -8.4527 -8.2598 -8.2597 -8.2381 -8.2381 -8.1872 -8.1864 -8.1721 -8.1720 -8.1681 -8.1672 -8.1493 -8.1492 0.0075 0.0103 0.0259 0.0349 0.4605 0.4663 0.5559 0.5620 0.6557 0.6838 0.7088 0.7249 0.8573 0.8803 0.9674 0.9836 1.0465 1.0859 1.1482 1.1849 1.2284 1.2545 1.3233 1.3376 1.3657 1.4048 1.4666 1.4836 1.4979 1.5172 1.6421 1.6622 1.6771 1.6808 1.7310 1.7367 1.7955 1.7984 1.9107 1.9113 1.9730 1.9842 2.0841 2.0856 2.1716 2.1903 2.3148 2.3410 3.9248 3.9373 3.9606 3.9662 3.9890 3.9970 4.0557 4.0578 4.1163 4.1172 4.2226 4.2349 4.2617 4.2687 4.3012 4.3091 4.3901 4.3907 4.4371 4.4422 5.6090 5.6121 6.4246 6.4322 6.9934 6.9998 7.2437 7.2493 7.3837 7.3977 7.4057 7.4135 7.6744 7.6918 7.7001 7.7084 7.8735 7.8766 8.0534 8.0562 8.1514 8.1670 8.4246 8.4302 8.7331 8.7515 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4343 ( 34158 PWs) bands (ev): -48.2448 -48.2448 -48.2446 -48.2446 -48.2445 -48.2445 -48.2443 -48.2443 -48.2442 -48.2442 -48.2442 -48.2442 -48.1576 -48.1576 -48.1576 -48.1576 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -20.2947 -20.2946 -20.2944 -20.2940 -20.2936 -20.2930 -20.2925 -20.2923 -20.2912 -20.2908 -20.2905 -20.2900 -20.2139 -20.2137 -20.2134 -20.2132 -20.2123 -20.2120 -20.2114 -20.2113 -20.2108 -20.2103 -20.2091 -20.2090 -20.1253 -20.1238 -20.1236 -20.1229 -20.1219 -20.1214 -20.1209 -20.1203 -20.1197 -20.1187 -20.1183 -20.1183 -20.1087 -20.1086 -20.1067 -20.1061 -20.1048 -20.1044 -20.1029 -20.1025 -20.1017 -20.1012 -20.1003 -20.1003 -20.0381 -20.0379 -20.0378 -20.0375 -20.0358 -20.0357 -20.0357 -20.0354 -20.0350 -20.0348 -20.0341 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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 1.0000 1.0000 1.0000 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 0.9992 0.9786 0.9755 0.0032 0.0026 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 34203 PWs) bands (ev): -48.2449 -48.2449 -48.2449 -48.2449 -48.2447 -48.2447 -48.2441 -48.2441 -48.2441 -48.2441 -48.2440 -48.2440 -48.1577 -48.1577 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -20.2958 -20.2958 -20.2956 -20.2948 -20.2948 -20.2938 -20.2914 -20.2914 -20.2908 -20.2897 -20.2897 -20.2894 -20.2141 -20.2140 -20.2140 -20.2135 -20.2127 -20.2127 -20.2118 -20.2105 -20.2099 -20.2099 -20.2086 -20.2086 -20.1259 -20.1249 -20.1249 -20.1236 -20.1219 -20.1219 -20.1215 -20.1203 -20.1203 -20.1179 -20.1177 -20.1177 -20.1114 -20.1083 -20.1083 -20.1071 -20.1060 -20.1060 -20.1016 -20.0997 -20.0997 -20.0989 -20.0985 -20.0985 -20.0375 -20.0375 -20.0374 -20.0374 -20.0362 -20.0362 -20.0360 -20.0353 -20.0353 -20.0352 -20.0344 -20.0335 -20.0275 -20.0275 -20.0264 -20.0257 -20.0254 -20.0254 -20.0243 -20.0243 -20.0239 -20.0233 -20.0228 -20.0228 -8.5104 -8.5104 -8.5104 -8.5104 -8.2966 -8.2966 -8.1985 -8.1980 -8.1970 -8.1970 -8.1648 -8.1648 -8.1634 -8.1631 -8.1630 -8.1630 0.0655 0.0820 0.0820 0.0821 0.5335 0.5335 0.6654 0.6941 0.6941 0.7321 0.8092 0.8092 0.9044 0.9044 0.9334 0.9346 0.9650 0.9650 1.0820 1.1777 1.1873 1.1873 1.2774 1.2774 1.3492 1.3568 1.3671 1.3671 1.4964 1.4964 1.5749 1.5749 1.6497 1.6751 1.6751 1.6948 1.7613 1.7613 1.8449 1.9158 1.9158 1.9366 2.0657 2.1385 2.1385 2.1718 2.3146 2.3146 3.9279 3.9279 3.9492 3.9492 3.9745 3.9988 4.0153 4.0153 4.1354 4.1354 4.2605 4.2662 4.2830 4.2830 4.3120 4.3120 4.3180 4.3329 4.3553 4.3553 6.3879 6.3879 6.5775 6.5779 6.6099 6.6099 7.1709 7.1709 7.8654 7.8654 7.8915 7.8915 7.9922 7.9922 7.9922 7.9932 8.0706 8.0791 8.1001 8.1001 8.2480 8.2480 8.3018 8.3265 8.3265 8.3273 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4151 0.3185 0.1194 0.1194 0.0159 0.0159 0.0102 0.0035 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4343 ( 34185 PWs) bands (ev): -48.2447 -48.2447 -48.2447 -48.2447 -48.2445 -48.2445 -48.2443 -48.2443 -48.2443 -48.2443 -48.2442 -48.2442 -48.1577 -48.1577 -48.1576 -48.1576 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -48.1575 -20.2947 -20.2947 -20.2945 -20.2939 -20.2939 -20.2932 -20.2924 -20.2924 -20.2913 -20.2903 -20.2903 -20.2902 -20.2139 -20.2136 -20.2130 -20.2130 -20.2120 -20.2120 -20.2116 -20.2109 -20.2106 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4.2382 4.2382 4.2386 4.2723 4.2723 4.4125 4.4161 4.4240 4.4240 6.4549 6.4549 6.8435 6.8462 6.8666 6.8666 7.0879 7.0879 7.6394 7.6440 7.6478 7.6478 7.9089 7.9089 7.9307 7.9387 7.9456 7.9456 8.2379 8.2379 8.2817 8.2883 8.2883 8.2907 8.6391 8.6417 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 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.8938 0.7854 0.7854 0.7795 0.2289 0.2289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2558 ev ! total energy = -1458.10825103 Ry Harris-Foulkes estimate = -1458.10825104 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1072.55696975 Ry hartree contribution = 592.75543165 Ry xc contribution = -291.12664182 Ry ewald contribution = -687.17870752 Ry smearing contrib. (-TS) = -0.00136360 Ry convergence has been achieved in 14 iterations Writing output data file Na6FeSe4.save init_run : 9.08s CPU 6.07s WALL ( 1 calls) electrons : 310.46s CPU 216.47s WALL ( 1 calls) Called by init_run: wfcinit : 6.62s CPU 4.39s WALL ( 1 calls) potinit : 0.32s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 225.24s CPU 170.44s WALL ( 15 calls) sum_band : 76.08s CPU 40.36s WALL ( 15 calls) v_of_rho : 0.74s CPU 0.39s WALL ( 15 calls) v_h : 0.04s CPU 0.03s WALL ( 15 calls) v_xc : 0.69s CPU 0.36s WALL ( 15 calls) newd : 7.65s CPU 4.90s WALL ( 15 calls) mix_rho : 0.66s CPU 0.37s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.40s CPU 0.73s WALL ( 186 calls) cegterg : 214.54s CPU 164.67s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.70s CPU 0.88s WALL ( 90 calls) addusdens : 6.63s CPU 4.62s WALL ( 15 calls) Called by *egterg: h_psi : 146.31s CPU 96.91s WALL ( 367 calls) s_psi : 9.46s CPU 9.38s WALL ( 367 calls) g_psi : 0.41s CPU 0.46s WALL ( 271 calls) cdiaghg : 22.61s CPU 22.93s WALL ( 355 calls) cegterg:over : 12.12s CPU 12.08s WALL ( 271 calls) cegterg:upda : 11.04s CPU 11.29s WALL ( 271 calls) cegterg:last : 4.61s CPU 4.63s WALL ( 90 calls) cdiaghg:chol : 1.45s CPU 1.51s WALL ( 355 calls) cdiaghg:inve : 1.19s CPU 1.16s WALL ( 355 calls) cdiaghg:para : 2.02s CPU 2.12s WALL ( 710 calls) Called by h_psi: h_psi:vloc : 125.20s CPU 76.29s WALL ( 367 calls) h_psi:vnl : 19.45s CPU 19.43s WALL ( 367 calls) add_vuspsi : 8.93s CPU 8.95s WALL ( 367 calls) General routines calbec : 23.32s CPU 16.98s WALL ( 457 calls) fft : 2.08s CPU 1.12s WALL ( 459 calls) ffts : 0.30s CPU 0.14s WALL ( 120 calls) fftw : 157.76s CPU 90.52s WALL ( 213524 calls) interpolate : 0.71s CPU 0.37s WALL ( 120 calls) Parallel routines fft_scatter : 51.21s CPU 34.42s WALL ( 214103 calls) PWSCF : 5m26.96s CPU 3m56.60s WALL This run was terminated on: 19:48: 8 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=