Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:49 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 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 157 105 28 9259 5027 694 Max 158 106 29 9264 5056 697 Sum 5681 3795 1015 333421 181509 25011 bravais-lattice index = 14 lattice parameter (alat) = 14.6282 a.u. unit-cell volume = 3386.7269 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 54.0000 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)= 14.628180 celldm(2)= 1.029958 celldm(3)= 1.050485 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 1.029958 0.000000 ) a(3) = ( 0.000000 0.000000 1.050485 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.970914 -0.000000 ) b(3) = ( 0.000000 0.000000 0.951941 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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. # 3 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Re 15.00 186.20700 Re( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5149789 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5252425 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5149789 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5252425 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( 0.5149789 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5252425 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5149789 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5252425 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) 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 0.3173137), wk = 0.0740741 k( 3) = ( 0.0000000 0.3236379 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3236379 0.3173137), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3173137), wk = 0.1481481 k( 7) = ( 0.3333333 0.3236379 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3236379 0.3173137), 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: 333421 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 181509 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.51 Mb ( 1284, 230) NL pseudopotentials 6.43 Mb ( 642, 656) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 9264) G-vector shells 0.04 Mb ( 4601) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.02 Mb ( 1284, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.60 Mb ( 656, 2, 230) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 191.99865, renormalised to 192.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 30.7 secs total energy = -1383.08648724 Ry Harris-Foulkes estimate = -1390.35563031 Ry estimated scf accuracy < 8.88841316 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 4.0 total cpu time spent up to now is 62.1 secs total energy = -1377.43255475 Ry Harris-Foulkes estimate = -1403.12951372 Ry estimated scf accuracy < 91.72038984 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 4.0 total cpu time spent up to now is 89.7 secs total energy = -1388.67951707 Ry Harris-Foulkes estimate = -1389.16699570 Ry estimated scf accuracy < 1.39203547 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 104.5 secs total energy = -1388.85012453 Ry Harris-Foulkes estimate = -1388.90434295 Ry estimated scf accuracy < 0.19250975 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.8 total cpu time spent up to now is 124.8 secs total energy = -1388.87251524 Ry Harris-Foulkes estimate = -1388.88461195 Ry estimated scf accuracy < 0.03451594 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.0 total cpu time spent up to now is 142.0 secs total energy = -1388.87520275 Ry Harris-Foulkes estimate = -1388.87823722 Ry estimated scf accuracy < 0.00696195 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 5.0 total cpu time spent up to now is 163.4 secs total energy = -1388.87655119 Ry Harris-Foulkes estimate = -1388.87676688 Ry estimated scf accuracy < 0.00043921 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 184.4 secs total energy = -1388.87665425 Ry Harris-Foulkes estimate = -1388.87670638 Ry estimated scf accuracy < 0.00012017 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 201.8 secs total energy = -1388.87666965 Ry Harris-Foulkes estimate = -1388.87667873 Ry estimated scf accuracy < 0.00002673 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 219.1 secs total energy = -1388.87667289 Ry Harris-Foulkes estimate = -1388.87667423 Ry estimated scf accuracy < 0.00000376 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 236.4 secs total energy = -1388.87667348 Ry Harris-Foulkes estimate = -1388.87667354 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-11, avg # of iterations = 4.4 total cpu time spent up to now is 262.2 secs total energy = -1388.87667359 Ry Harris-Foulkes estimate = -1388.87667360 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.1 total cpu time spent up to now is 278.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22671 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3169 -78.3169 -48.2604 -48.2604 -48.2603 -48.2603 -48.2599 -48.2599 -48.2599 -48.2599 -37.5467 -37.5467 -37.5467 -37.5467 -37.5452 -37.5452 -37.5451 -37.5451 -37.2711 -37.2711 -37.2710 -37.2710 -37.2690 -37.2690 -37.2689 -37.2689 -14.9158 -14.9158 -14.8851 -14.8851 -14.7745 -14.7745 -14.7678 -14.7678 -14.5248 -14.5248 -14.5222 -14.5222 -14.4355 -14.4355 -14.4308 -14.4308 -11.2759 -11.2759 -11.2085 -11.2085 -10.9089 -10.9089 -10.8431 -10.8431 -10.5947 -10.5947 -10.5257 -10.5257 -10.5175 -10.5175 -10.5022 -10.5022 -10.4610 -10.4610 -10.3727 -10.3727 -10.3698 -10.3698 -10.3473 -10.3473 -2.4668 -2.4668 -2.4239 -2.4239 -2.2450 -2.2450 -2.1847 -2.1847 -2.1775 -2.1775 -2.1257 -2.1257 -2.0980 -2.0980 -1.9543 -1.9543 -1.8861 -1.8861 -1.8261 -1.8261 -1.7640 -1.7640 -1.7286 -1.7286 -1.6574 -1.6574 -1.5084 -1.5084 -1.5083 -1.5083 -1.3777 -1.3777 -1.3456 -1.3456 -1.3382 -1.3382 -1.2286 -1.2286 -1.2053 -1.2053 -1.1608 -1.1608 -0.9438 -0.9438 -0.8528 -0.8528 -0.7787 -0.7787 -0.0711 -0.0711 0.1691 0.1691 0.2388 0.2388 0.3817 0.3817 0.3995 0.3995 0.5375 0.5375 0.6663 0.6663 0.7550 0.7550 0.8185 0.8185 0.8757 0.8757 0.9807 0.9807 1.0877 1.0877 1.4378 1.4378 1.4379 1.4379 1.5648 1.5648 1.6071 1.6071 1.6238 1.6238 1.6661 1.6661 1.6785 1.6785 1.6803 1.6803 1.8577 1.8577 2.0135 2.0135 2.0259 2.0259 2.1071 2.1071 2.1208 2.1208 2.2253 2.2253 2.2391 2.2391 2.3171 2.3171 2.3898 2.3898 2.4090 2.4090 2.5315 2.5315 2.5530 2.5530 2.6610 2.6610 2.7592 2.7592 2.8660 2.8660 2.9057 2.9057 4.8449 4.8449 4.8533 4.8533 4.9597 4.9597 4.9901 4.9901 5.1457 5.1457 5.2984 5.2984 5.4353 5.4353 5.7770 5.7770 5.8425 5.8425 5.9241 5.9241 6.0560 6.0560 6.2806 6.2806 7.5711 7.5711 7.7422 7.7422 8.1861 8.1861 8.3817 8.3817 8.5585 8.5585 8.7424 8.7424 9.3269 9.3269 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3173 ( 22712 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -48.2604 -48.2604 -48.2603 -48.2603 -48.2600 -48.2600 -48.2600 -48.2600 -37.5466 -37.5466 -37.5466 -37.5466 -37.5453 -37.5453 -37.5453 -37.5453 -37.2707 -37.2707 -37.2707 -37.2707 -37.2693 -37.2693 -37.2693 -37.2693 -14.8945 -14.8945 -14.8767 -14.8767 -14.7840 -14.7840 -14.7785 -14.7785 -14.5284 -14.5284 -14.5269 -14.5269 -14.4364 -14.4364 -14.4340 -14.4340 -11.2687 -11.2687 -11.2369 -11.2369 -10.8868 -10.8868 -10.8551 -10.8551 -10.5830 -10.5830 -10.5508 -10.5508 -10.5085 -10.5085 -10.4916 -10.4916 -10.4344 -10.4344 -10.3879 -10.3879 -10.3626 -10.3626 -10.3517 -10.3517 -2.4683 -2.4683 -2.4318 -2.4318 -2.3716 -2.3716 -2.3533 -2.3533 -2.1271 -2.1271 -2.1083 -2.1083 -2.0540 -2.0540 -2.0285 -2.0285 -1.9329 -1.9329 -1.8919 -1.8919 -1.6795 -1.6795 -1.6553 -1.6553 -1.6029 -1.6029 -1.5700 -1.5700 -1.4476 -1.4476 -1.4086 -1.4086 -1.3796 -1.3796 -1.3116 -1.3116 -1.1869 -1.1869 -1.0895 -1.0895 -0.9852 -0.9852 -0.9205 -0.9205 -0.8822 -0.8822 -0.7589 -0.7589 0.0514 0.0514 0.1618 0.1618 0.2007 0.2007 0.2997 0.2997 0.4671 0.4671 0.5976 0.5976 0.6384 0.6384 0.7079 0.7079 0.8637 0.8637 0.8854 0.8854 1.0282 1.0282 1.0456 1.0456 1.3562 1.3562 1.4575 1.4575 1.4862 1.4862 1.5034 1.5034 1.5294 1.5294 1.5502 1.5502 1.6793 1.6793 1.7868 1.7868 1.8619 1.8619 1.9015 1.9015 2.0902 2.0902 2.1762 2.1762 2.1861 2.1861 2.2195 2.2195 2.2244 2.2244 2.3375 2.3375 2.3774 2.3774 2.4435 2.4435 2.4825 2.4825 2.5876 2.5876 2.6356 2.6356 2.7731 2.7731 2.7973 2.7973 2.8658 2.8658 4.8309 4.8309 4.8775 4.8775 4.9462 4.9462 4.9856 4.9856 5.1739 5.1739 5.2460 5.2460 5.5263 5.5263 5.6903 5.6903 5.8823 5.8823 5.9225 5.9225 6.1350 6.1350 6.2338 6.2338 7.6458 7.6458 7.7273 7.7273 8.1843 8.1843 8.2899 8.2899 8.6504 8.6504 8.7566 8.7566 9.3308 9.3310 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3236-0.0000 ( 22667 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3169 -78.3169 -48.2604 -48.2604 -48.2604 -48.2604 -48.2599 -48.2599 -48.2599 -48.2599 -37.5467 -37.5467 -37.5467 -37.5467 -37.5451 -37.5451 -37.5451 -37.5451 -37.2711 -37.2711 -37.2710 -37.2710 -37.2689 -37.2689 -37.2689 -37.2689 -14.9080 -14.9080 -14.8927 -14.8927 -14.7727 -14.7727 -14.7694 -14.7694 -14.5241 -14.5241 -14.5228 -14.5228 -14.4344 -14.4344 -14.4320 -14.4320 -11.2232 -11.2232 -11.1837 -11.1837 -10.9127 -10.9127 -10.8802 -10.8802 -10.6556 -10.6556 -10.6063 -10.6063 -10.4832 -10.4832 -10.4589 -10.4589 -10.4272 -10.4272 -10.3968 -10.3968 -10.3649 -10.3649 -10.3537 -10.3537 -2.4499 -2.4499 -2.4301 -2.4301 -2.2250 -2.2250 -2.1835 -2.1835 -2.1414 -2.1414 -2.1254 -2.1254 -1.9464 -1.9464 -1.9034 -1.9034 -1.8798 -1.8798 -1.8489 -1.8489 -1.7724 -1.7724 -1.6732 -1.6732 -1.5798 -1.5798 -1.5296 -1.5296 -1.5134 -1.5134 -1.4394 -1.4394 -1.3869 -1.3869 -1.3136 -1.3136 -1.2005 -1.2005 -1.1619 -1.1619 -1.1413 -1.1413 -0.9319 -0.9319 -0.8987 -0.8987 -0.8230 -0.8230 -0.0733 -0.0733 0.0415 0.0415 0.1680 0.1680 0.2636 0.2636 0.3776 0.3776 0.4961 0.4961 0.6218 0.6218 0.6549 0.6549 0.9297 0.9297 0.9588 0.9588 1.0621 1.0621 1.1085 1.1085 1.4079 1.4079 1.4529 1.4529 1.4658 1.4658 1.5109 1.5109 1.5669 1.5669 1.6608 1.6608 1.6831 1.6831 1.7285 1.7285 1.7784 1.7784 1.9509 1.9509 2.1083 2.1083 2.1561 2.1561 2.1625 2.1625 2.2136 2.2136 2.3074 2.3074 2.3428 2.3428 2.3521 2.3521 2.4355 2.4355 2.4458 2.4458 2.5100 2.5100 2.6676 2.6676 2.8172 2.8172 2.8288 2.8288 2.8903 2.8903 4.8466 4.8466 4.8777 4.8777 4.8987 4.8987 4.9672 4.9672 5.2011 5.2011 5.3601 5.3601 5.4065 5.4065 5.6475 5.6475 5.8406 5.8406 5.8851 5.8851 6.1794 6.1794 6.2552 6.2552 7.8591 7.8591 7.8822 7.8822 8.2310 8.2310 8.2650 8.2650 8.6077 8.6077 8.7045 8.7045 9.3795 9.3800 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3236 0.3173 ( 22679 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -48.2603 -48.2603 -48.2603 -48.2603 -48.2600 -48.2600 -48.2599 -48.2599 -37.5466 -37.5466 -37.5465 -37.5465 -37.5453 -37.5453 -37.5452 -37.5452 -37.2707 -37.2707 -37.2707 -37.2707 -37.2693 -37.2693 -37.2692 -37.2692 -14.8895 -14.8895 -14.8806 -14.8806 -14.7830 -14.7830 -14.7802 -14.7802 -14.5280 -14.5280 -14.5272 -14.5272 -14.4359 -14.4359 -14.4347 -14.4347 -11.2221 -11.2221 -11.2034 -11.2034 -10.9009 -10.9009 -10.8856 -10.8856 -10.6433 -10.6433 -10.6188 -10.6188 -10.4696 -10.4696 -10.4632 -10.4632 -10.4151 -10.4151 -10.3981 -10.3981 -10.3611 -10.3611 -10.3555 -10.3555 -2.4698 -2.4698 -2.4497 -2.4497 -2.3861 -2.3861 -2.3772 -2.3772 -2.1048 -2.1048 -2.0906 -2.0906 -1.9444 -1.9444 -1.8889 -1.8889 -1.8330 -1.8330 -1.7953 -1.7953 -1.7063 -1.7063 -1.6587 -1.6587 -1.6114 -1.6114 -1.5891 -1.5891 -1.4438 -1.4438 -1.4104 -1.4104 -1.3939 -1.3939 -1.3633 -1.3633 -1.1614 -1.1614 -1.0709 -1.0709 -0.9982 -0.9982 -0.9452 -0.9452 -0.8457 -0.8457 -0.7640 -0.7640 -0.0958 -0.0958 -0.0215 -0.0215 0.2050 0.2050 0.2656 0.2656 0.4857 0.4857 0.5478 0.5478 0.6555 0.6555 0.7073 0.7073 0.8195 0.8195 0.8863 0.8863 1.0387 1.0387 1.0673 1.0673 1.3910 1.3910 1.4236 1.4236 1.4358 1.4358 1.4631 1.4631 1.5120 1.5120 1.5746 1.5746 1.6683 1.6683 1.7222 1.7222 1.7725 1.7725 1.8227 1.8227 2.1579 2.1579 2.2089 2.2089 2.2200 2.2200 2.2406 2.2406 2.2491 2.2491 2.2921 2.2921 2.4018 2.4018 2.4690 2.4690 2.4798 2.4798 2.4942 2.4942 2.7465 2.7465 2.8112 2.8112 2.8260 2.8260 2.8454 2.8454 4.8309 4.8309 4.8591 4.8591 4.9054 4.9054 4.9494 4.9494 5.2379 5.2379 5.3264 5.3264 5.4487 5.4487 5.5766 5.5766 5.8791 5.8791 5.9061 5.9061 6.1901 6.1901 6.2274 6.2274 7.8703 7.8703 7.9393 7.9393 8.1906 8.1906 8.2668 8.2668 8.6913 8.6913 8.7468 8.7468 9.3639 9.3641 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 22676 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -48.2604 -48.2604 -48.2604 -48.2604 -48.2599 -48.2599 -48.2599 -48.2599 -37.5467 -37.5467 -37.5467 -37.5467 -37.5451 -37.5451 -37.5451 -37.5451 -37.2711 -37.2711 -37.2711 -37.2711 -37.2689 -37.2689 -37.2689 -37.2689 -14.9067 -14.9067 -14.8912 -14.8912 -14.7725 -14.7725 -14.7692 -14.7692 -14.5251 -14.5251 -14.5238 -14.5238 -14.4351 -14.4351 -14.4327 -14.4327 -11.2610 -11.2610 -11.2272 -11.2272 -10.8930 -10.8930 -10.8601 -10.8601 -10.5761 -10.5761 -10.5377 -10.5377 -10.5151 -10.5151 -10.4991 -10.4991 -10.4586 -10.4586 -10.4191 -10.4191 -10.3503 -10.3503 -10.3343 -10.3343 -2.4621 -2.4621 -2.4404 -2.4404 -2.2436 -2.2436 -2.2091 -2.2091 -2.1658 -2.1658 -2.1364 -2.1364 -2.0489 -2.0489 -1.9434 -1.9434 -1.8595 -1.8595 -1.8212 -1.8212 -1.7636 -1.7636 -1.7292 -1.7292 -1.6030 -1.6030 -1.5572 -1.5572 -1.4697 -1.4697 -1.3997 -1.3997 -1.3033 -1.3033 -1.2898 -1.2898 -1.2397 -1.2397 -1.2358 -1.2358 -1.1421 -1.1421 -0.9251 -0.9251 -0.9006 -0.9006 -0.8687 -0.8687 0.0449 0.0449 0.1851 0.1851 0.2347 0.2347 0.3241 0.3241 0.4507 0.4507 0.5210 0.5210 0.5683 0.5683 0.6742 0.6742 0.8376 0.8376 0.8748 0.8748 1.0729 1.0729 1.1083 1.1083 1.4649 1.4649 1.4897 1.4897 1.5275 1.5275 1.5737 1.5737 1.6139 1.6139 1.6421 1.6421 1.6733 1.6733 1.7661 1.7661 1.8512 1.8512 1.8618 1.8618 2.0440 2.0440 2.1366 2.1366 2.1610 2.1610 2.2020 2.2020 2.2708 2.2708 2.2994 2.2994 2.3330 2.3330 2.3985 2.3985 2.4376 2.4376 2.5089 2.5089 2.6560 2.6560 2.7987 2.7987 2.8085 2.8085 2.8692 2.8692 4.8613 4.8613 4.8647 4.8647 4.9484 4.9484 4.9866 4.9866 5.2215 5.2215 5.3599 5.3599 5.4216 5.4216 5.6575 5.6575 5.8633 5.8633 5.9067 5.9067 6.1665 6.1665 6.2809 6.2809 7.6040 7.6040 7.6922 7.6922 8.2204 8.2204 8.3155 8.3155 8.5961 8.5961 8.6854 8.6854 9.3818 9.3819 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3173 ( 22738 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -48.2604 -48.2604 -48.2604 -48.2604 -48.2600 -48.2600 -48.2600 -48.2600 -37.5466 -37.5466 -37.5466 -37.5466 -37.5453 -37.5453 -37.5453 -37.5453 -37.2707 -37.2707 -37.2707 -37.2707 -37.2693 -37.2693 -37.2693 -37.2693 -14.8881 -14.8881 -14.8792 -14.8792 -14.7832 -14.7832 -14.7794 -14.7794 -14.5304 -14.5304 -14.5270 -14.5270 -14.4373 -14.4373 -14.4346 -14.4346 -11.2586 -11.2586 -11.2421 -11.2421 -10.8862 -10.8862 -10.8697 -10.8697 -10.5701 -10.5701 -10.5518 -10.5518 -10.5048 -10.5048 -10.4964 -10.4964 -10.4325 -10.4325 -10.4104 -10.4104 -10.3560 -10.3560 -10.3439 -10.3439 -2.4847 -2.4847 -2.4645 -2.4645 -2.3860 -2.3860 -2.3785 -2.3785 -2.1651 -2.1651 -2.0698 -2.0698 -1.9468 -1.9468 -1.9314 -1.9314 -1.8616 -1.8616 -1.7850 -1.7850 -1.7391 -1.7391 -1.6825 -1.6825 -1.6451 -1.6451 -1.5699 -1.5699 -1.4665 -1.4665 -1.4071 -1.4071 -1.3721 -1.3721 -1.3289 -1.3289 -1.1706 -1.1706 -1.0919 -1.0919 -0.9892 -0.9892 -0.9437 -0.9437 -0.8770 -0.8770 -0.8112 -0.8112 0.0860 0.0860 0.1354 0.1354 0.1663 0.1663 0.3293 0.3293 0.4066 0.4066 0.5699 0.5699 0.6578 0.6578 0.7042 0.7042 0.7255 0.7255 0.7780 0.7780 1.1279 1.1279 1.1858 1.1858 1.3732 1.3732 1.4155 1.4155 1.4948 1.4948 1.5134 1.5134 1.5519 1.5519 1.5816 1.5816 1.7252 1.7252 1.8243 1.8243 1.8405 1.8405 1.8892 1.8892 2.0123 2.0123 2.0899 2.0899 2.1755 2.1755 2.2033 2.2033 2.2553 2.2553 2.2602 2.2602 2.3612 2.3612 2.3806 2.3806 2.5161 2.5161 2.5951 2.5951 2.6999 2.6999 2.7665 2.7665 2.8070 2.8070 2.8472 2.8472 4.8486 4.8486 4.8793 4.8793 4.9151 4.9151 4.9690 4.9690 5.2697 5.2697 5.3665 5.3665 5.4414 5.4414 5.5858 5.5858 5.8959 5.8959 5.9170 5.9170 6.2121 6.2121 6.2640 6.2640 7.6351 7.6351 7.6774 7.6774 8.1994 8.1994 8.2576 8.2576 8.6623 8.6623 8.7129 8.7129 9.3021 9.3030 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3236-0.0000 ( 22690 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -48.2604 -48.2604 -48.2604 -48.2604 -48.2599 -48.2599 -48.2599 -48.2599 -37.5467 -37.5467 -37.5467 -37.5467 -37.5452 -37.5452 -37.5451 -37.5451 -37.2711 -37.2711 -37.2710 -37.2710 -37.2689 -37.2689 -37.2689 -37.2689 -14.9030 -14.9030 -14.8944 -14.8944 -14.7718 -14.7718 -14.7700 -14.7700 -14.5247 -14.5247 -14.5240 -14.5240 -14.4369 -14.4369 -14.4312 -14.4312 -11.2120 -11.2120 -11.1914 -11.1914 -10.9033 -10.9033 -10.8868 -10.8868 -10.6579 -10.6579 -10.6321 -10.6321 -10.4744 -10.4744 -10.4609 -10.4609 -10.4257 -10.4257 -10.4141 -10.4141 -10.3497 -10.3497 -10.3419 -10.3419 -2.4544 -2.4544 -2.4152 -2.4152 -2.2289 -2.2289 -2.1995 -2.1995 -2.1460 -2.1460 -2.1360 -2.1360 -1.9354 -1.9354 -1.8946 -1.8946 -1.8366 -1.8366 -1.8003 -1.8003 -1.7634 -1.7634 -1.7164 -1.7164 -1.6060 -1.6060 -1.5636 -1.5636 -1.4800 -1.4800 -1.4513 -1.4513 -1.3432 -1.3432 -1.2817 -1.2817 -1.2317 -1.2317 -1.1899 -1.1899 -1.0358 -1.0358 -0.9128 -0.9128 -0.9012 -0.9012 -0.8523 -0.8523 -0.0369 -0.0369 0.0282 0.0282 0.1725 0.1725 0.2317 0.2317 0.4235 0.4235 0.5040 0.5040 0.5763 0.5763 0.6237 0.6237 0.8527 0.8527 0.8826 0.8826 1.0843 1.0843 1.1275 1.1275 1.3803 1.3803 1.3920 1.3920 1.4324 1.4324 1.4865 1.4865 1.6279 1.6279 1.6947 1.6947 1.7386 1.7386 1.7722 1.7722 1.8969 1.8969 1.9234 1.9234 2.0664 2.0664 2.1095 2.1095 2.1277 2.1277 2.1607 2.1607 2.1832 2.1832 2.2519 2.2519 2.4317 2.4317 2.4405 2.4405 2.4885 2.4885 2.5059 2.5059 2.7492 2.7492 2.7989 2.7989 2.8201 2.8201 2.8459 2.8459 4.8487 4.8487 4.8900 4.8900 4.9106 4.9106 4.9670 4.9670 5.2281 5.2281 5.3165 5.3165 5.4262 5.4262 5.5559 5.5559 5.8595 5.8595 5.8863 5.8863 6.2362 6.2362 6.2804 6.2804 7.8646 7.8646 7.8839 7.8839 8.2202 8.2202 8.2475 8.2475 8.6573 8.6573 8.7061 8.7061 9.3875 9.3875 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3236 0.3173 ( 22704 PWs) bands (ev): -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -78.3170 -48.2603 -48.2603 -48.2603 -48.2603 -48.2600 -48.2600 -48.2600 -48.2600 -37.5466 -37.5466 -37.5466 -37.5466 -37.5453 -37.5453 -37.5453 -37.5453 -37.2707 -37.2707 -37.2707 -37.2707 -37.2693 -37.2693 -37.2693 -37.2693 -14.8859 -14.8859 -14.8809 -14.8809 -14.7823 -14.7823 -14.7804 -14.7804 -14.5295 -14.5295 -14.5278 -14.5278 -14.4375 -14.4375 -14.4345 -14.4345 -11.2147 -11.2147 -11.2048 -11.2048 -10.8972 -10.8972 -10.8893 -10.8893 -10.6459 -10.6459 -10.6265 -10.6265 -10.4780 -10.4780 -10.4650 -10.4650 -10.4317 -10.4317 -10.4216 -10.4216 -10.3380 -10.3380 -10.3284 -10.3284 -2.4571 -2.4571 -2.4420 -2.4420 -2.3804 -2.3804 -2.3529 -2.3529 -2.1169 -2.1169 -2.0722 -2.0722 -1.9265 -1.9265 -1.9004 -1.9004 -1.8362 -1.8362 -1.7600 -1.7600 -1.7090 -1.7090 -1.6887 -1.6887 -1.6123 -1.6123 -1.5591 -1.5591 -1.4551 -1.4551 -1.4229 -1.4229 -1.3905 -1.3905 -1.3548 -1.3548 -1.1132 -1.1132 -1.0632 -1.0632 -0.9902 -0.9902 -0.9531 -0.9531 -0.8393 -0.8393 -0.7931 -0.7931 -0.1065 -0.1065 -0.0729 -0.0729 0.1915 0.1915 0.2831 0.2831 0.4967 0.4967 0.5306 0.5306 0.6251 0.6251 0.6983 0.6983 0.7511 0.7511 0.7979 0.7979 1.0946 1.0946 1.1393 1.1393 1.2919 1.2919 1.3356 1.3356 1.4601 1.4601 1.5068 1.5068 1.5823 1.5823 1.6292 1.6292 1.6833 1.6833 1.7625 1.7625 1.8111 1.8111 1.8356 1.8356 2.1209 2.1209 2.1574 2.1574 2.1941 2.1941 2.2150 2.2150 2.2433 2.2433 2.2592 2.2592 2.3945 2.3945 2.4613 2.4613 2.5043 2.5043 2.5174 2.5174 2.7303 2.7303 2.7394 2.7394 2.8368 2.8368 2.8510 2.8510 4.8265 4.8265 4.8523 4.8523 4.9268 4.9268 4.9837 4.9837 5.2732 5.2732 5.3484 5.3484 5.4021 5.4021 5.4986 5.4986 5.8884 5.8884 5.9024 5.9024 6.2559 6.2559 6.2786 6.2786 7.8768 7.8768 7.9208 7.9208 8.1931 8.1931 8.2612 8.2612 8.6790 8.6790 8.7135 8.7135 9.3142 9.3143 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9298 ev ! total energy = -1388.87667359 Ry Harris-Foulkes estimate = -1388.87667359 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -758.55612746 Ry hartree contribution = 437.62013926 Ry xc contribution = -346.89626252 Ry ewald contribution = -721.04442286 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ReCl3O2.save init_run : 10.82s CPU 7.35s WALL ( 1 calls) electrons : 351.72s CPU 269.05s WALL ( 1 calls) Called by init_run: wfcinit : 7.75s CPU 5.37s WALL ( 1 calls) potinit : 0.32s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 268.45s CPU 223.17s WALL ( 13 calls) sum_band : 67.52s CPU 36.24s WALL ( 13 calls) v_of_rho : 0.71s CPU 0.36s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.67s CPU 0.34s WALL ( 14 calls) newd : 15.28s CPU 9.31s WALL ( 14 calls) mix_rho : 0.46s CPU 0.24s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.78s CPU 0.93s WALL ( 216 calls) cegterg : 245.35s CPU 211.14s WALL ( 104 calls) Called by sum_band: sum_band:bec : 7.72s CPU 3.93s WALL ( 104 calls) addusdens : 8.96s CPU 5.97s WALL ( 13 calls) Called by *egterg: h_psi : 135.94s CPU 101.60s WALL ( 435 calls) s_psi : 23.81s CPU 23.73s WALL ( 435 calls) g_psi : 0.38s CPU 0.40s WALL ( 323 calls) cdiaghg : 43.23s CPU 43.92s WALL ( 427 calls) cegterg:over : 15.30s CPU 15.24s WALL ( 323 calls) cegterg:upda : 14.65s CPU 14.69s WALL ( 323 calls) cegterg:last : 5.30s CPU 5.31s WALL ( 104 calls) cdiaghg:chol : 2.89s CPU 3.00s WALL ( 427 calls) cdiaghg:inve : 2.23s CPU 2.27s WALL ( 427 calls) cdiaghg:para : 4.34s CPU 4.37s WALL ( 854 calls) Called by h_psi: h_psi:vloc : 94.03s CPU 60.12s WALL ( 435 calls) h_psi:vnl : 40.54s CPU 40.45s WALL ( 435 calls) add_vuspsi : 20.42s CPU 20.55s WALL ( 435 calls) General routines calbec : 41.10s CPU 30.60s WALL ( 539 calls) fft : 2.06s CPU 1.08s WALL ( 418 calls) ffts : 0.23s CPU 0.11s WALL ( 108 calls) fftw : 108.80s CPU 66.01s WALL ( 299084 calls) interpolate : 0.51s CPU 0.26s WALL ( 108 calls) Parallel routines fft_scatter : 41.35s CPU 29.49s WALL ( 299610 calls) PWSCF : 6m10.63s CPU 4m49.23s WALL This run was terminated on: 0:33:38 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=