Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:19 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 135 96 25 9841 5878 807 Max 137 97 26 9846 5903 814 Sum 4891 3469 921 354399 212115 29131 bravais-lattice index = 14 lattice parameter (alat) = 13.4889 a.u. unit-cell volume = 5033.5037 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 13.488864 celldm(2)= 1.304287 celldm(3)= 1.572429 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 1.304287 0.000000 ) a(3) = ( 0.000000 0.000000 1.572429 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.766702 -0.000000 ) b(3) = ( 0.000000 0.000000 0.635959 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6521435 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7862146 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6521435 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7862146 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6521435 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7862146 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6521435 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7862146 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2119862), wk = 0.0740741 k( 3) = ( 0.0000000 0.2555675 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2555675 0.2119862), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2119862), wk = 0.1481481 k( 7) = ( 0.3333333 0.2555675 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2555675 0.2119862), wk = 0.2962963 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 = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 354399 G-vectors FFT dimensions: ( 72, 96, 120) Smooth grid: 212115 G-vectors FFT dimensions: ( 60, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.95 Mb ( 1502, 216) NL pseudopotentials 9.35 Mb ( 751, 816) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 9842) G-vector shells 0.04 Mb ( 4892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.80 Mb ( 1502, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 5.38 Mb ( 816, 2, 216) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 179.90635, renormalised to 180.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 6.1 total cpu time spent up to now is 64.1 secs total energy = -1036.66071327 Ry Harris-Foulkes estimate = -1037.10442521 Ry estimated scf accuracy < 0.82344944 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 4.2 total cpu time spent up to now is 93.1 secs total energy = -1035.57771164 Ry Harris-Foulkes estimate = -1037.79091962 Ry estimated scf accuracy < 9.79065199 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 3.1 total cpu time spent up to now is 117.2 secs total energy = -1036.87038426 Ry Harris-Foulkes estimate = -1037.07966435 Ry estimated scf accuracy < 1.07405571 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 136.9 secs total energy = -1036.93028772 Ry Harris-Foulkes estimate = -1036.97306433 Ry estimated scf accuracy < 0.16816546 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-05, avg # of iterations = 1.9 total cpu time spent up to now is 156.1 secs total energy = -1036.94846535 Ry Harris-Foulkes estimate = -1036.95867158 Ry estimated scf accuracy < 0.04464562 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 10.1 total cpu time spent up to now is 185.0 secs total energy = -1036.95292383 Ry Harris-Foulkes estimate = -1036.95471379 Ry estimated scf accuracy < 0.00480009 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 12.1 total cpu time spent up to now is 218.5 secs total energy = -1036.95401067 Ry Harris-Foulkes estimate = -1036.95422869 Ry estimated scf accuracy < 0.00069004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 238.0 secs total energy = -1036.95409926 Ry Harris-Foulkes estimate = -1036.95412980 Ry estimated scf accuracy < 0.00009337 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 2.2 total cpu time spent up to now is 260.8 secs total energy = -1036.95411827 Ry Harris-Foulkes estimate = -1036.95412154 Ry estimated scf accuracy < 0.00000798 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 283.8 secs total energy = -1036.95411959 Ry Harris-Foulkes estimate = -1036.95412008 Ry estimated scf accuracy < 0.00000124 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 306.1 secs total energy = -1036.95411981 Ry Harris-Foulkes estimate = -1036.95411991 Ry estimated scf accuracy < 0.00000039 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 1.0 total cpu time spent up to now is 324.6 secs total energy = -1036.95411984 Ry Harris-Foulkes estimate = -1036.95411985 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 349.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26497 PWs) bands (ev): -23.8384 -23.8384 -23.8380 -23.8380 -23.8380 -23.8380 -23.8378 -23.8378 -13.1031 -13.1031 -13.0099 -13.0099 -12.9998 -12.9998 -12.9572 -12.9572 -12.6958 -12.6958 -12.6661 -12.6661 -12.5899 -12.5899 -12.5875 -12.5875 -12.5875 -12.5875 -12.5814 -12.5814 -12.5344 -12.5344 -12.5320 -12.5320 -12.5105 -12.5105 -12.4901 -12.4901 -12.4792 -12.4792 -12.4785 -12.4785 -8.5218 -8.5218 -8.5208 -8.5208 -8.5190 -8.5190 -8.5132 -8.5132 -7.6580 -7.6580 -7.6535 -7.6535 -7.6532 -7.6532 -7.6505 -7.6505 -7.6431 -7.6431 -7.6415 -7.6415 -7.6412 -7.6412 -7.6244 -7.6244 -2.8597 -2.8597 -2.8403 -2.8403 -2.5431 -2.5431 -2.4797 -2.4797 -2.1742 -2.1742 -2.1706 -2.1706 -1.9890 -1.9890 -1.9097 -1.9097 -1.8966 -1.8966 -1.8354 -1.8354 -1.8074 -1.8074 -1.7918 -1.7918 -1.7676 -1.7676 -1.7340 -1.7340 -1.7161 -1.7161 -1.6330 -1.6330 -1.5985 -1.5985 -1.5320 -1.5320 -1.5164 -1.5164 -1.5018 -1.5018 -1.4555 -1.4555 -1.4385 -1.4385 -1.4268 -1.4268 -1.4151 -1.4151 -1.4119 -1.4119 -1.3403 -1.3403 -1.2775 -1.2775 -1.2414 -1.2414 -1.1946 -1.1946 -1.1686 -1.1686 -1.1084 -1.1084 -0.9821 -0.9821 -0.9275 -0.9275 -0.8612 -0.8612 -0.8279 -0.8279 -0.6923 -0.6923 -0.1750 -0.1750 -0.1260 -0.1260 -0.0597 -0.0597 -0.0129 -0.0129 0.0159 0.0159 0.0310 0.0310 0.0997 0.0997 0.1487 0.1487 0.1767 0.1767 0.1803 0.1803 0.1932 0.1932 0.2468 0.2468 2.1881 2.1881 2.1981 2.1981 2.2698 2.2698 2.2737 2.2737 2.3084 2.3084 2.3234 2.3234 2.3336 2.3336 2.3861 2.3861 2.9347 2.9347 2.9505 2.9505 2.9580 2.9580 3.0371 3.0371 3.0958 3.0958 3.1221 3.1221 3.1316 3.1316 3.1413 3.1413 3.1660 3.1660 3.1875 3.1875 3.2101 3.2101 3.2352 3.2352 6.1160 6.1160 7.7673 7.7673 7.8452 7.8452 7.9411 7.9411 8.4455 8.4455 8.4794 8.4795 8.4907 8.4907 8.5539 8.5539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6245 0.6245 0.3430 0.3430 0.2310 0.2310 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2120 ( 26524 PWs) bands (ev): -23.8383 -23.8383 -23.8381 -23.8381 -23.8379 -23.8379 -23.8379 -23.8379 -13.0891 -13.0891 -13.0517 -13.0517 -12.9702 -12.9702 -12.9582 -12.9582 -12.6891 -12.6891 -12.6744 -12.6744 -12.5885 -12.5885 -12.5874 -12.5874 -12.5861 -12.5861 -12.5832 -12.5832 -12.5337 -12.5337 -12.5325 -12.5325 -12.5051 -12.5051 -12.4912 -12.4912 -12.4849 -12.4849 -12.4775 -12.4775 -8.5219 -8.5219 -8.5208 -8.5208 -8.5174 -8.5174 -8.5144 -8.5144 -7.6557 -7.6557 -7.6531 -7.6531 -7.6506 -7.6506 -7.6492 -7.6492 -7.6467 -7.6467 -7.6453 -7.6453 -7.6365 -7.6365 -7.6284 -7.6284 -2.8494 -2.8494 -2.8376 -2.8376 -2.5462 -2.5462 -2.5110 -2.5110 -2.1692 -2.1692 -2.1653 -2.1653 -1.9582 -1.9582 -1.9551 -1.9551 -1.8743 -1.8743 -1.8407 -1.8407 -1.8128 -1.8128 -1.7857 -1.7857 -1.7601 -1.7601 -1.7429 -1.7429 -1.6971 -1.6971 -1.6544 -1.6544 -1.5672 -1.5672 -1.5448 -1.5448 -1.5253 -1.5253 -1.5192 -1.5192 -1.4431 -1.4431 -1.4300 -1.4300 -1.4231 -1.4231 -1.3947 -1.3947 -1.3891 -1.3891 -1.3457 -1.3457 -1.3427 -1.3427 -1.2955 -1.2955 -1.1833 -1.1833 -1.1702 -1.1702 -1.0311 -1.0311 -0.9800 -0.9800 -0.9102 -0.9102 -0.8649 -0.8649 -0.8052 -0.8052 -0.7274 -0.7274 -0.1528 -0.1528 -0.1014 -0.1014 -0.0683 -0.0683 -0.0169 -0.0169 0.0008 0.0008 0.0418 0.0418 0.0585 0.0585 0.1034 0.1034 0.1697 0.1697 0.1868 0.1868 0.2320 0.2320 0.2450 0.2450 2.2085 2.2085 2.2205 2.2205 2.2550 2.2550 2.2621 2.2621 2.2864 2.2864 2.3021 2.3021 2.3752 2.3752 2.3880 2.3880 2.9402 2.9402 2.9627 2.9627 2.9791 2.9791 2.9948 2.9948 3.0987 3.0987 3.1015 3.1015 3.1361 3.1361 3.1450 3.1450 3.1563 3.1563 3.1741 3.1741 3.2180 3.2180 3.2311 3.2311 6.3986 6.3986 7.0705 7.0705 8.0792 8.0792 8.1651 8.1651 8.4533 8.4533 8.4642 8.4642 8.5707 8.5708 8.5774 8.5775 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5256 0.5256 0.1751 0.1751 0.0598 0.0598 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2556-0.0000 ( 26506 PWs) bands (ev): -23.8383 -23.8383 -23.8381 -23.8381 -23.8379 -23.8379 -23.8379 -23.8379 -13.0765 -13.0765 -13.0172 -13.0172 -13.0014 -13.0014 -12.9962 -12.9962 -12.6630 -12.6630 -12.6409 -12.6409 -12.6226 -12.6226 -12.5905 -12.5905 -12.5873 -12.5873 -12.5837 -12.5837 -12.5339 -12.5339 -12.5327 -12.5327 -12.5110 -12.5110 -12.5001 -12.5001 -12.4725 -12.4725 -12.4722 -12.4722 -8.5221 -8.5221 -8.5213 -8.5213 -8.5175 -8.5175 -8.5146 -8.5146 -7.6582 -7.6582 -7.6570 -7.6570 -7.6507 -7.6507 -7.6504 -7.6504 -7.6438 -7.6438 -7.6432 -7.6432 -7.6358 -7.6358 -7.6282 -7.6282 -2.7954 -2.7954 -2.7867 -2.7867 -2.6547 -2.6547 -2.6200 -2.6200 -2.0921 -2.0921 -2.0351 -2.0351 -2.0212 -2.0212 -1.9133 -1.9133 -1.8949 -1.8949 -1.8356 -1.8356 -1.8212 -1.8212 -1.7954 -1.7954 -1.7617 -1.7617 -1.7506 -1.7506 -1.6917 -1.6917 -1.6502 -1.6502 -1.5826 -1.5826 -1.5575 -1.5575 -1.5373 -1.5373 -1.5293 -1.5293 -1.4353 -1.4353 -1.4224 -1.4224 -1.3963 -1.3963 -1.3527 -1.3527 -1.3342 -1.3342 -1.3108 -1.3108 -1.2964 -1.2964 -1.2595 -1.2595 -1.2542 -1.2542 -1.2279 -1.2279 -1.0443 -1.0443 -1.0021 -1.0021 -0.9695 -0.9695 -0.9287 -0.9287 -0.8083 -0.8083 -0.7639 -0.7639 -0.2472 -0.2472 -0.1013 -0.1013 0.0090 0.0090 0.0178 0.0178 0.0316 0.0316 0.0689 0.0689 0.1042 0.1042 0.1175 0.1175 0.1485 0.1485 0.1604 0.1604 0.2191 0.2191 0.2516 0.2516 2.2009 2.2009 2.2088 2.2088 2.2335 2.2335 2.2778 2.2778 2.3260 2.3260 2.3523 2.3523 2.3608 2.3608 2.3955 2.3955 2.9112 2.9112 2.9240 2.9240 2.9628 2.9628 2.9697 2.9697 3.0938 3.0938 3.1189 3.1189 3.1493 3.1493 3.1708 3.1708 3.1737 3.1737 3.1846 3.1846 3.1913 3.1913 3.2263 3.2263 6.5194 6.5194 7.4057 7.4057 7.8566 7.8566 7.9174 7.9174 8.2194 8.2194 8.2230 8.2230 8.5307 8.5307 8.6734 8.6737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9036 0.9036 0.7856 0.7856 0.1740 0.1740 0.1131 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2556 0.2120 ( 26550 PWs) bands (ev): -23.8383 -23.8383 -23.8381 -23.8381 -23.8380 -23.8380 -23.8379 -23.8379 -13.0650 -13.0650 -13.0370 -13.0370 -12.9990 -12.9990 -12.9923 -12.9923 -12.6578 -12.6578 -12.6478 -12.6478 -12.6109 -12.6109 -12.5960 -12.5960 -12.5863 -12.5863 -12.5845 -12.5845 -12.5336 -12.5336 -12.5330 -12.5330 -12.5068 -12.5068 -12.4998 -12.4998 -12.4774 -12.4774 -12.4744 -12.4744 -8.5215 -8.5215 -8.5204 -8.5204 -8.5177 -8.5177 -8.5158 -8.5158 -7.6556 -7.6556 -7.6546 -7.6546 -7.6505 -7.6505 -7.6498 -7.6498 -7.6448 -7.6448 -7.6439 -7.6439 -7.6365 -7.6365 -7.6317 -7.6317 -2.7913 -2.7913 -2.7851 -2.7851 -2.6526 -2.6526 -2.6333 -2.6333 -2.0864 -2.0864 -2.0589 -2.0589 -2.0038 -2.0038 -1.9622 -1.9622 -1.8550 -1.8550 -1.8382 -1.8382 -1.8005 -1.8005 -1.7868 -1.7868 -1.7595 -1.7595 -1.7535 -1.7535 -1.6774 -1.6774 -1.6544 -1.6544 -1.5861 -1.5861 -1.5692 -1.5692 -1.5517 -1.5517 -1.5336 -1.5336 -1.4369 -1.4369 -1.4136 -1.4136 -1.4009 -1.4009 -1.3839 -1.3839 -1.3361 -1.3361 -1.3216 -1.3216 -1.2921 -1.2921 -1.2631 -1.2631 -1.2165 -1.2165 -1.2041 -1.2041 -1.0426 -1.0426 -1.0021 -1.0021 -0.9593 -0.9593 -0.9379 -0.9379 -0.7949 -0.7949 -0.7727 -0.7727 -0.2058 -0.2058 -0.1274 -0.1274 0.0105 0.0105 0.0204 0.0204 0.0398 0.0398 0.0580 0.0580 0.0699 0.0699 0.0991 0.0991 0.1509 0.1509 0.1742 0.1742 0.2214 0.2214 0.2470 0.2470 2.2147 2.2147 2.2248 2.2248 2.2312 2.2312 2.2585 2.2585 2.3339 2.3339 2.3475 2.3475 2.3734 2.3734 2.3902 2.3902 2.9101 2.9101 2.9196 2.9196 2.9355 2.9355 2.9512 2.9512 3.1055 3.1055 3.1235 3.1235 3.1546 3.1546 3.1685 3.1685 3.1762 3.1762 3.1873 3.1873 3.2041 3.2041 3.2198 3.2198 6.7510 6.7510 7.3138 7.3138 7.5554 7.5554 7.8639 7.8639 8.3176 8.3176 8.4427 8.4427 8.4619 8.4619 8.6009 8.6009 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9102 0.9102 0.8346 0.8346 0.6101 0.6101 0.3308 0.3308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 26499 PWs) bands (ev): -23.8383 -23.8383 -23.8381 -23.8381 -23.8379 -23.8379 -23.8379 -23.8379 -13.0575 -13.0575 -12.9796 -12.9796 -12.9785 -12.9785 -12.9752 -12.9752 -12.6941 -12.6941 -12.6590 -12.6590 -12.6468 -12.6468 -12.5902 -12.5902 -12.5880 -12.5880 -12.5853 -12.5853 -12.5736 -12.5736 -12.5521 -12.5521 -12.5023 -12.5023 -12.4961 -12.4961 -12.4731 -12.4731 -12.4724 -12.4724 -8.5207 -8.5207 -8.5199 -8.5199 -8.5160 -8.5160 -8.5135 -8.5135 -7.6567 -7.6567 -7.6535 -7.6535 -7.6513 -7.6513 -7.6490 -7.6490 -7.6414 -7.6414 -7.6409 -7.6409 -7.6352 -7.6352 -7.6265 -7.6265 -2.7094 -2.7094 -2.6882 -2.6882 -2.4916 -2.4916 -2.4508 -2.4508 -2.1855 -2.1855 -2.1820 -2.1820 -2.0272 -2.0272 -1.9645 -1.9645 -1.9257 -1.9257 -1.8948 -1.8948 -1.8807 -1.8807 -1.7948 -1.7948 -1.7749 -1.7749 -1.7594 -1.7594 -1.7534 -1.7534 -1.7018 -1.7018 -1.5994 -1.5994 -1.5177 -1.5177 -1.4791 -1.4791 -1.4645 -1.4645 -1.4379 -1.4379 -1.3953 -1.3953 -1.3809 -1.3809 -1.3502 -1.3502 -1.3063 -1.3063 -1.2803 -1.2803 -1.2613 -1.2613 -1.2172 -1.2172 -1.1843 -1.1843 -1.1210 -1.1210 -1.1049 -1.1049 -1.0760 -1.0760 -0.8686 -0.8686 -0.8258 -0.8258 -0.8071 -0.8071 -0.7541 -0.7541 -0.2109 -0.2109 -0.1544 -0.1544 -0.1150 -0.1150 -0.0214 -0.0214 -0.0102 -0.0102 0.0074 0.0074 0.0309 0.0309 0.0395 0.0395 0.0715 0.0715 0.1195 0.1195 0.1353 0.1353 0.1544 0.1544 2.1568 2.1568 2.2308 2.2308 2.2825 2.2825 2.3225 2.3225 2.3242 2.3242 2.3491 2.3491 2.3557 2.3557 2.3713 2.3713 2.9203 2.9203 2.9284 2.9284 2.9589 2.9589 2.9711 2.9711 3.0408 3.0408 3.0566 3.0566 3.0703 3.0703 3.1130 3.1130 3.1207 3.1207 3.1432 3.1432 3.1733 3.1733 3.1773 3.1773 6.7643 6.7643 8.0278 8.0278 8.0358 8.0358 8.1161 8.1161 8.1296 8.1296 8.3798 8.3798 8.4972 8.4972 8.6189 8.6189 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8280 0.8280 0.7261 0.7261 0.2198 0.2198 0.1030 0.1030 0.0007 0.0007 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 k = 0.3333-0.0000 0.2120 ( 26499 PWs) bands (ev): -23.8382 -23.8382 -23.8380 -23.8380 -23.8380 -23.8380 -23.8379 -23.8379 -13.0444 -13.0444 -13.0114 -13.0114 -12.9724 -12.9724 -12.9648 -12.9648 -12.6860 -12.6860 -12.6683 -12.6683 -12.6363 -12.6363 -12.6133 -12.6133 -12.5825 -12.5825 -12.5760 -12.5760 -12.5683 -12.5683 -12.5558 -12.5558 -12.4953 -12.4953 -12.4901 -12.4901 -12.4812 -12.4812 -12.4777 -12.4777 -8.5202 -8.5202 -8.5184 -8.5184 -8.5166 -8.5166 -8.5147 -8.5147 -7.6547 -7.6547 -7.6520 -7.6520 -7.6501 -7.6501 -7.6477 -7.6477 -7.6427 -7.6427 -7.6406 -7.6406 -7.6366 -7.6366 -7.6302 -7.6302 -2.7002 -2.7002 -2.6876 -2.6876 -2.4915 -2.4915 -2.4667 -2.4667 -2.1881 -2.1881 -2.1847 -2.1847 -2.0266 -2.0266 -2.0101 -2.0101 -1.9023 -1.9023 -1.8503 -1.8503 -1.8426 -1.8426 -1.8126 -1.8126 -1.7863 -1.7863 -1.7799 -1.7799 -1.7432 -1.7432 -1.7134 -1.7134 -1.5765 -1.5765 -1.5471 -1.5471 -1.4944 -1.4944 -1.4754 -1.4754 -1.3949 -1.3949 -1.3891 -1.3891 -1.3772 -1.3772 -1.3531 -1.3531 -1.3210 -1.3210 -1.3083 -1.3083 -1.2642 -1.2642 -1.2295 -1.2295 -1.1588 -1.1588 -1.1319 -1.1319 -1.0959 -1.0959 -1.0928 -1.0928 -0.8534 -0.8534 -0.8291 -0.8291 -0.7695 -0.7695 -0.7381 -0.7381 -0.1815 -0.1815 -0.1329 -0.1329 -0.1080 -0.1080 -0.0404 -0.0404 -0.0238 -0.0238 -0.0176 -0.0176 0.0252 0.0252 0.0386 0.0386 0.0816 0.0816 0.0957 0.0957 0.1235 0.1235 0.1485 0.1485 2.1836 2.1836 2.2436 2.2436 2.2521 2.2521 2.2864 2.2864 2.3469 2.3469 2.3532 2.3532 2.3599 2.3599 2.3714 2.3714 2.9232 2.9232 2.9334 2.9334 2.9445 2.9445 2.9528 2.9528 3.0416 3.0416 3.0475 3.0475 3.0916 3.0916 3.1113 3.1113 3.1355 3.1355 3.1544 3.1544 3.1619 3.1619 3.1717 3.1717 6.9812 6.9812 7.5169 7.5169 8.0983 8.0983 8.2232 8.2233 8.2745 8.2745 8.4597 8.4598 8.5111 8.5111 8.6023 8.6023 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7949 0.7949 0.6465 0.6465 0.4481 0.4481 0.3052 0.3052 0.0006 0.0006 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 k = 0.3333 0.2556-0.0000 ( 26530 PWs) bands (ev): -23.8383 -23.8383 -23.8382 -23.8382 -23.8379 -23.8379 -23.8379 -23.8379 -13.0408 -13.0408 -13.0025 -13.0025 -12.9782 -12.9782 -12.9766 -12.9766 -12.6789 -12.6789 -12.6500 -12.6500 -12.6451 -12.6451 -12.6219 -12.6219 -12.5905 -12.5905 -12.5871 -12.5871 -12.5651 -12.5651 -12.5569 -12.5569 -12.4989 -12.4989 -12.4979 -12.4979 -12.4665 -12.4665 -12.4655 -12.4655 -8.5214 -8.5214 -8.5206 -8.5206 -8.5151 -8.5151 -8.5139 -8.5139 -7.6567 -7.6567 -7.6554 -7.6554 -7.6502 -7.6502 -7.6494 -7.6494 -7.6442 -7.6442 -7.6414 -7.6414 -7.6317 -7.6317 -7.6270 -7.6270 -2.6629 -2.6629 -2.6527 -2.6527 -2.5698 -2.5698 -2.5336 -2.5336 -2.1350 -2.1350 -2.1030 -2.1030 -2.0580 -2.0580 -2.0163 -2.0163 -1.8977 -1.8977 -1.8832 -1.8832 -1.8663 -1.8663 -1.8199 -1.8199 -1.7850 -1.7850 -1.7786 -1.7786 -1.7141 -1.7141 -1.7017 -1.7017 -1.5514 -1.5514 -1.5256 -1.5256 -1.5136 -1.5136 -1.4674 -1.4674 -1.4367 -1.4367 -1.4046 -1.4046 -1.3809 -1.3809 -1.3503 -1.3503 -1.2631 -1.2631 -1.2542 -1.2542 -1.2206 -1.2206 -1.2011 -1.2011 -1.1851 -1.1851 -1.1439 -1.1439 -1.0586 -1.0586 -1.0523 -1.0523 -0.9528 -0.9528 -0.9266 -0.9266 -0.7977 -0.7977 -0.7891 -0.7891 -0.2105 -0.2105 -0.1592 -0.1592 -0.1480 -0.1480 -0.1102 -0.1102 -0.0366 -0.0366 -0.0087 -0.0087 0.0692 0.0692 0.0898 0.0898 0.1056 0.1056 0.1224 0.1224 0.1724 0.1724 0.1863 0.1863 2.1906 2.1906 2.2397 2.2397 2.3043 2.3043 2.3164 2.3164 2.3323 2.3323 2.3405 2.3405 2.3594 2.3594 2.3843 2.3843 2.9213 2.9213 2.9234 2.9234 2.9496 2.9496 2.9637 2.9637 3.0316 3.0316 3.0365 3.0365 3.0539 3.0539 3.0918 3.0918 3.1391 3.1391 3.1488 3.1488 3.1675 3.1675 3.1885 3.1885 7.0693 7.0693 7.7322 7.7322 8.0831 8.0831 8.1411 8.1411 8.2115 8.2115 8.2938 8.2938 8.4774 8.4774 8.5597 8.5597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8169 0.8169 0.7925 0.7925 0.3577 0.3577 0.1647 0.1647 0.0013 0.0013 0.0009 0.0009 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2556 0.2120 ( 26513 PWs) bands (ev): -23.8382 -23.8382 -23.8381 -23.8381 -23.8380 -23.8380 -23.8379 -23.8379 -13.0294 -13.0294 -13.0038 -13.0038 -12.9907 -12.9907 -12.9776 -12.9776 -12.6709 -12.6709 -12.6547 -12.6547 -12.6428 -12.6428 -12.6292 -12.6292 -12.5845 -12.5845 -12.5800 -12.5800 -12.5683 -12.5683 -12.5622 -12.5622 -12.4911 -12.4911 -12.4898 -12.4898 -12.4747 -12.4747 -12.4730 -12.4730 -8.5204 -8.5204 -8.5194 -8.5194 -8.5159 -8.5159 -8.5151 -8.5151 -7.6546 -7.6546 -7.6535 -7.6535 -7.6497 -7.6497 -7.6484 -7.6484 -7.6437 -7.6437 -7.6410 -7.6410 -7.6345 -7.6345 -7.6308 -7.6308 -2.6580 -2.6580 -2.6516 -2.6516 -2.5634 -2.5634 -2.5443 -2.5443 -2.1381 -2.1381 -2.1212 -2.1212 -2.0588 -2.0588 -2.0452 -2.0452 -1.8815 -1.8815 -1.8475 -1.8475 -1.8284 -1.8284 -1.8056 -1.8056 -1.7953 -1.7953 -1.7825 -1.7825 -1.7260 -1.7260 -1.7115 -1.7115 -1.5600 -1.5600 -1.5483 -1.5483 -1.5056 -1.5056 -1.4762 -1.4762 -1.4466 -1.4466 -1.4132 -1.4132 -1.3882 -1.3882 -1.3801 -1.3801 -1.2555 -1.2555 -1.2308 -1.2308 -1.2167 -1.2167 -1.1976 -1.1976 -1.1646 -1.1646 -1.1404 -1.1404 -1.0840 -1.0840 -1.0678 -1.0678 -0.9047 -0.9047 -0.8879 -0.8879 -0.8027 -0.8027 -0.7878 -0.7878 -0.2059 -0.2059 -0.1759 -0.1759 -0.1263 -0.1263 -0.0880 -0.0880 -0.0599 -0.0599 -0.0287 -0.0287 0.0582 0.0582 0.0730 0.0730 0.1132 0.1132 0.1414 0.1414 0.1503 0.1503 0.1784 0.1784 2.2113 2.2113 2.2445 2.2445 2.2936 2.2936 2.3143 2.3143 2.3225 2.3225 2.3249 2.3249 2.3713 2.3713 2.3811 2.3811 2.9187 2.9187 2.9270 2.9270 2.9577 2.9577 2.9711 2.9711 3.0190 3.0190 3.0254 3.0254 3.0759 3.0759 3.0868 3.0868 3.1328 3.1328 3.1457 3.1457 3.1741 3.1741 3.1875 3.1875 7.2589 7.2589 7.7063 7.7063 7.8998 7.8998 8.1397 8.1397 8.2171 8.2171 8.2599 8.2599 8.5211 8.5211 8.5857 8.5857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8439 0.8439 0.7457 0.7457 0.2355 0.2355 0.1029 0.1029 0.0034 0.0034 0.0021 0.0021 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 the Fermi energy is 2.9416 ev ! total energy = -1036.95411985 Ry Harris-Foulkes estimate = -1036.95411985 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -332.50292994 Ry hartree contribution = 249.60175472 Ry xc contribution = -373.90495051 Ry ewald contribution = -580.14400971 Ry smearing contrib. (-TS) = -0.00398441 Ry convergence has been achieved in 13 iterations Writing output data file RbFeCl4.save init_run : 13.14s CPU 9.64s WALL ( 1 calls) electrons : 440.81s CPU 336.84s WALL ( 1 calls) Called by init_run: wfcinit : 9.88s CPU 7.48s WALL ( 1 calls) potinit : 0.31s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 318.15s CPU 269.56s WALL ( 14 calls) sum_band : 102.19s CPU 54.96s WALL ( 14 calls) v_of_rho : 1.08s CPU 0.55s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 1.04s CPU 0.53s WALL ( 14 calls) newd : 18.64s CPU 11.05s WALL ( 14 calls) mix_rho : 1.11s CPU 0.65s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.99s CPU 1.59s WALL ( 232 calls) cegterg : 277.82s CPU 248.74s WALL ( 112 calls) Called by sum_band: sum_band:bec : 11.58s CPU 5.89s WALL ( 112 calls) addusdens : 13.70s CPU 9.10s WALL ( 14 calls) Called by *egterg: h_psi : 161.32s CPU 132.36s WALL ( 578 calls) s_psi : 31.67s CPU 31.67s WALL ( 578 calls) g_psi : 0.45s CPU 0.50s WALL ( 458 calls) cdiaghg : 44.73s CPU 45.42s WALL ( 562 calls) cegterg:over : 14.58s CPU 14.67s WALL ( 458 calls) cegterg:upda : 13.64s CPU 13.98s WALL ( 458 calls) cegterg:last : 5.22s CPU 5.20s WALL ( 112 calls) cdiaghg:chol : 2.94s CPU 3.04s WALL ( 562 calls) cdiaghg:inve : 2.27s CPU 2.27s WALL ( 562 calls) cdiaghg:para : 4.37s CPU 4.35s WALL ( 1124 calls) Called by h_psi: h_psi:vloc : 104.46s CPU 75.61s WALL ( 578 calls) h_psi:vnl : 55.60s CPU 55.69s WALL ( 578 calls) add_vuspsi : 28.39s CPU 28.46s WALL ( 578 calls) General routines calbec : 58.40s CPU 43.15s WALL ( 690 calls) fft : 2.66s CPU 1.42s WALL ( 428 calls) ffts : 0.26s CPU 0.13s WALL ( 112 calls) fftw : 133.37s CPU 88.07s WALL ( 288744 calls) interpolate : 0.56s CPU 0.31s WALL ( 112 calls) Parallel routines fft_scatter : 42.84s CPU 33.61s WALL ( 289284 calls) PWSCF : 7m43.08s CPU 6m 4.30s WALL This run was terminated on: 0:35:24 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=