Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 4:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 35 9 5752 1997 281 Max 71 36 10 5761 2024 292 Sum 5101 2527 685 414469 144487 20517 bravais-lattice index = 14 lattice parameter (alat) = 10.6996 a.u. unit-cell volume = 1494.3489 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 10.699629 celldm(2)= 1.000000 celldm(3)= 1.408690 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 1.408690 ) 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 0.709880 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) V 13.00 50.94150 V( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2366265), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2366265), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2366265), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2366265), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2366265), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2366265), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2366265), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 414469 G-vectors FFT dimensions: ( 90, 90, 125) Smooth grid: 144487 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 514, 118) NL pseudopotentials 1.08 Mb ( 257, 276) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5755) G-vector shells 0.02 Mb ( 2840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.70 Mb ( 514, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 0.99 Mb ( 276, 2, 118) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 97.95910, renormalised to 98.00000 Starting wfc are 134 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 146.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.9 secs total energy = -721.06686159 Ry Harris-Foulkes estimate = -725.11231720 Ry estimated scf accuracy < 5.14468814 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -715.20502590 Ry Harris-Foulkes estimate = -730.28080238 Ry estimated scf accuracy < 60.15496089 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 4.3 total cpu time spent up to now is 40.4 secs total energy = -723.01641461 Ry Harris-Foulkes estimate = -725.93652974 Ry estimated scf accuracy < 11.23531574 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 6.8 total cpu time spent up to now is 49.3 secs total energy = -723.94037191 Ry Harris-Foulkes estimate = -724.11133206 Ry estimated scf accuracy < 0.89584934 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 5.7 total cpu time spent up to now is 61.6 secs total energy = -724.07176185 Ry Harris-Foulkes estimate = -724.13477080 Ry estimated scf accuracy < 0.29689335 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.8 secs total energy = -724.07404672 Ry Harris-Foulkes estimate = -724.08728524 Ry estimated scf accuracy < 0.06470998 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 78.1 secs total energy = -724.08091796 Ry Harris-Foulkes estimate = -724.08813345 Ry estimated scf accuracy < 0.03327568 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 3.4 total cpu time spent up to now is 86.0 secs total energy = -724.08409862 Ry Harris-Foulkes estimate = -724.08493017 Ry estimated scf accuracy < 0.00369760 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 6.0 total cpu time spent up to now is 98.5 secs total energy = -724.08475487 Ry Harris-Foulkes estimate = -724.08514624 Ry estimated scf accuracy < 0.00182126 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 1.2 total cpu time spent up to now is 105.3 secs total energy = -724.08465109 Ry Harris-Foulkes estimate = -724.08484610 Ry estimated scf accuracy < 0.00067039 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-07, avg # of iterations = 4.0 total cpu time spent up to now is 114.7 secs total energy = -724.08485267 Ry Harris-Foulkes estimate = -724.08487913 Ry estimated scf accuracy < 0.00026304 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 1.3 total cpu time spent up to now is 121.8 secs total energy = -724.08479340 Ry Harris-Foulkes estimate = -724.08486179 Ry estimated scf accuracy < 0.00019528 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.4 total cpu time spent up to now is 130.3 secs total energy = -724.08483211 Ry Harris-Foulkes estimate = -724.08483325 Ry estimated scf accuracy < 0.00001093 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.9 total cpu time spent up to now is 141.2 secs total energy = -724.08483385 Ry Harris-Foulkes estimate = -724.08483694 Ry estimated scf accuracy < 0.00001133 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.6 total cpu time spent up to now is 148.6 secs total energy = -724.08483418 Ry Harris-Foulkes estimate = -724.08483467 Ry estimated scf accuracy < 0.00000125 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.5 total cpu time spent up to now is 159.5 secs total energy = -724.08483487 Ry Harris-Foulkes estimate = -724.08483520 Ry estimated scf accuracy < 0.00000117 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 166.6 secs total energy = -724.08483491 Ry Harris-Foulkes estimate = -724.08483495 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.4 total cpu time spent up to now is 177.7 secs total energy = -724.08483500 Ry Harris-Foulkes estimate = -724.08483501 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 184.5 secs total energy = -724.08483500 Ry Harris-Foulkes estimate = -724.08483501 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-11, avg # of iterations = 1.0 total cpu time spent up to now is 191.2 secs total energy = -724.08483499 Ry Harris-Foulkes estimate = -724.08483500 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 4.0 total cpu time spent up to now is 201.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18055 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8551 -33.8551 -33.0715 -33.0715 -32.9900 -32.9900 -32.9870 -32.9870 -32.9353 -32.9353 -30.6141 -30.6141 -30.6123 -30.6123 -30.5775 -30.5775 -30.5762 -30.5762 -13.8845 -13.8845 -13.4023 -13.4023 -13.0455 -13.0455 -12.7603 -12.7603 -12.7088 -12.7088 -12.6722 -12.6722 -12.6133 -12.6133 -12.1418 -12.1418 -12.0791 -12.0791 -2.6051 -2.6051 -1.3095 -1.3095 -1.3054 -1.3054 -1.2426 -1.2426 -1.0270 -1.0270 -1.0120 -1.0120 -0.4527 -0.4527 -0.4350 -0.4350 -0.1322 -0.1322 -0.1282 -0.1282 -0.0892 -0.0892 0.2345 0.2345 0.3901 0.3901 0.5042 0.5042 0.9582 0.9582 1.3480 1.3480 1.4247 1.4247 1.5006 1.5006 1.5767 1.5767 1.6896 1.6896 2.6250 2.6250 2.7739 2.7739 2.9217 2.9217 2.9295 2.9295 2.9763 2.9763 3.0146 3.0146 3.1868 3.1868 5.8216 5.8216 5.8592 5.8592 6.5545 6.5545 8.0212 8.0212 8.0664 8.0664 8.2191 8.2191 8.2262 8.2262 8.7584 8.7584 8.8069 8.8069 8.8738 8.8738 9.7196 9.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2366 ( 18055 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8551 -33.8551 -33.0715 -33.0715 -32.9899 -32.9899 -32.9870 -32.9870 -32.9354 -32.9354 -30.6139 -30.6139 -30.6124 -30.6124 -30.5775 -30.5775 -30.5762 -30.5762 -13.8395 -13.8395 -13.5039 -13.5039 -12.9869 -12.9869 -12.7607 -12.7607 -12.7081 -12.7081 -12.6725 -12.6725 -12.6130 -12.6130 -12.1371 -12.1371 -12.0849 -12.0849 -2.6205 -2.6205 -1.4055 -1.4055 -1.3569 -1.3569 -1.1748 -1.1748 -1.0114 -1.0114 -1.0038 -1.0038 -0.3168 -0.3168 -0.2575 -0.2575 -0.1587 -0.1587 -0.1552 -0.1552 -0.1317 -0.1317 0.2043 0.2043 0.2572 0.2572 0.4481 0.4481 0.8243 0.8243 1.4210 1.4210 1.4921 1.4921 1.5808 1.5808 1.6956 1.6956 1.8327 1.8327 2.5067 2.5067 2.7234 2.7234 2.7488 2.7488 2.7748 2.7748 3.0665 3.0665 3.0830 3.0830 3.1868 3.1868 5.8717 5.8717 5.9084 5.9084 6.5422 6.5422 8.0211 8.0211 8.0658 8.0658 8.1264 8.1264 8.1288 8.1288 8.8123 8.8123 8.8669 8.8669 9.2940 9.2940 9.8324 9.8324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 18054 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8550 -33.8550 -33.0725 -33.0725 -32.9918 -32.9918 -32.9875 -32.9875 -32.9323 -32.9323 -30.6139 -30.6139 -30.6126 -30.6126 -30.5773 -30.5773 -30.5766 -30.5766 -13.8501 -13.8501 -13.3607 -13.3607 -13.0529 -13.0529 -12.7641 -12.7641 -12.7482 -12.7482 -12.6668 -12.6668 -12.6391 -12.6391 -12.1419 -12.1419 -12.0871 -12.0871 -2.6224 -2.6224 -1.4354 -1.4354 -1.3789 -1.3789 -1.2097 -1.2097 -1.0020 -1.0020 -0.9582 -0.9582 -0.5494 -0.5494 -0.5042 -0.5042 -0.3025 -0.3025 -0.1861 -0.1861 -0.0419 -0.0419 0.2562 0.2562 0.4373 0.4373 0.8454 0.8454 0.9582 0.9582 1.3192 1.3192 1.4609 1.4609 1.6433 1.6433 1.7237 1.7237 1.8024 1.8024 2.4759 2.4759 2.5884 2.5884 2.7959 2.7959 2.8614 2.8614 3.0366 3.0366 3.0810 3.0810 3.1186 3.1186 6.0015 6.0015 6.1762 6.1762 6.4660 6.4660 7.8174 7.8174 7.8723 7.8723 8.3472 8.3472 8.3991 8.3991 8.5926 8.5926 8.7693 8.7693 9.2634 9.2634 9.8375 9.8375 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 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2366 ( 18041 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8550 -33.8550 -33.0725 -33.0725 -32.9917 -32.9917 -32.9875 -32.9875 -32.9323 -32.9323 -30.6137 -30.6137 -30.6127 -30.6127 -30.5773 -30.5773 -30.5766 -30.5766 -13.8146 -13.8146 -13.4438 -13.4438 -13.0143 -13.0143 -12.7631 -12.7631 -12.7434 -12.7434 -12.6628 -12.6628 -12.6374 -12.6374 -12.1400 -12.1400 -12.0902 -12.0902 -2.6350 -2.6350 -1.4618 -1.4618 -1.3668 -1.3668 -1.2843 -1.2843 -1.0038 -1.0038 -0.9950 -0.9950 -0.4440 -0.4440 -0.3949 -0.3949 -0.2390 -0.2390 -0.1392 -0.1392 -0.1183 -0.1183 0.2084 0.2084 0.4411 0.4411 0.7749 0.7749 0.8463 0.8463 1.3645 1.3645 1.4368 1.4368 1.7415 1.7415 1.8453 1.8453 1.8948 1.8948 2.4726 2.4726 2.5010 2.5010 2.7051 2.7051 2.8119 2.8119 2.9670 2.9670 3.0706 3.0706 3.1698 3.1698 6.0283 6.0283 6.2159 6.2159 6.4443 6.4443 7.8095 7.8095 7.8613 7.8613 8.2822 8.2822 8.3949 8.3949 8.6077 8.6077 8.8219 8.8219 9.6614 9.6614 9.8947 9.8947 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 0.7446 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 18082 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0740 -33.0740 -32.9934 -32.9934 -32.9893 -32.9893 -32.9277 -32.9277 -30.6134 -30.6134 -30.6130 -30.6130 -30.5775 -30.5775 -30.5769 -30.5769 -13.7939 -13.7939 -13.2520 -13.2520 -13.0549 -13.0549 -12.9222 -12.9222 -12.7249 -12.7249 -12.6963 -12.6963 -12.6276 -12.6276 -12.1405 -12.1405 -12.1037 -12.1037 -2.6484 -2.6484 -1.5398 -1.5398 -1.4596 -1.4596 -1.3203 -1.3203 -1.0111 -1.0111 -0.8806 -0.8806 -0.6725 -0.6725 -0.5425 -0.5425 -0.3818 -0.3818 -0.2521 -0.2521 0.1645 0.1645 0.3520 0.3520 0.4175 0.4175 0.8222 0.8222 1.1160 1.1160 1.3093 1.3093 1.3257 1.3257 1.8663 1.8663 2.1160 2.1160 2.2109 2.2109 2.2338 2.2338 2.4714 2.4714 2.7286 2.7286 2.7599 2.7599 2.7814 2.7814 2.9722 2.9722 3.2042 3.2042 6.1169 6.1169 6.3947 6.3947 6.6505 6.6505 7.7908 7.7908 7.9555 7.9555 8.2394 8.2394 8.2900 8.2900 8.5739 8.5739 8.7789 8.7789 9.6249 9.6249 9.7315 9.7315 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2366 ( 18060 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0740 -33.0740 -32.9933 -32.9933 -32.9893 -32.9893 -32.9276 -32.9276 -30.6133 -30.6133 -30.6131 -30.6131 -30.5775 -30.5775 -30.5769 -30.5769 -13.7737 -13.7737 -13.3024 -13.3024 -13.0439 -13.0439 -12.9235 -12.9235 -12.7173 -12.7173 -12.6911 -12.6911 -12.6181 -12.6181 -12.1433 -12.1433 -12.1016 -12.1016 -2.6604 -2.6604 -1.6273 -1.6273 -1.4096 -1.4096 -1.2946 -1.2946 -0.9972 -0.9972 -0.8989 -0.8989 -0.7044 -0.7044 -0.5296 -0.5296 -0.3914 -0.3914 -0.1069 -0.1069 0.0184 0.0184 0.2898 0.2898 0.5285 0.5285 0.7971 0.7971 1.2193 1.2193 1.3335 1.3335 1.3407 1.3407 1.9600 1.9600 2.1070 2.1070 2.1608 2.1608 2.2073 2.2073 2.4946 2.4946 2.6908 2.6908 2.7259 2.7259 2.8135 2.8135 2.8670 2.8670 3.1649 3.1649 6.1371 6.1371 6.3939 6.3939 6.6696 6.6696 7.7956 7.7956 7.9207 7.9207 8.2362 8.2362 8.2609 8.2609 8.6159 8.6159 8.7949 8.7949 9.7055 9.7055 9.8564 9.8564 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 18057 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0736 -33.0736 -32.9949 -32.9949 -32.9871 -32.9871 -32.9286 -32.9286 -30.6135 -30.6135 -30.6129 -30.6129 -30.5772 -30.5772 -30.5770 -30.5770 -13.8047 -13.8047 -13.2794 -13.2794 -13.0602 -13.0602 -12.8774 -12.8774 -12.7347 -12.7347 -12.6801 -12.6801 -12.6373 -12.6373 -12.1402 -12.1402 -12.1010 -12.1010 -2.6430 -2.6430 -1.5179 -1.5179 -1.4325 -1.4325 -1.3137 -1.3137 -0.9854 -0.9854 -0.8668 -0.8668 -0.7213 -0.7213 -0.5762 -0.5762 -0.3807 -0.3807 -0.1999 -0.1999 0.1554 0.1554 0.2806 0.2806 0.4601 0.4601 0.9867 0.9867 1.1178 1.1178 1.1357 1.1357 1.3564 1.3564 1.7889 1.7889 2.0594 2.0594 2.1479 2.1479 2.1816 2.1816 2.5758 2.5758 2.5961 2.5961 2.8220 2.8220 2.9000 2.9000 3.1044 3.1044 3.1230 3.1230 6.2427 6.2427 6.2866 6.2866 6.5479 6.5479 7.6467 7.6467 7.9866 7.9866 8.3528 8.3528 8.3918 8.3918 8.5172 8.5172 8.7207 8.7207 9.7396 9.7396 9.8730 9.8730 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 0.2896 0.2896 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2366 ( 18050 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0736 -33.0736 -32.9949 -32.9949 -32.9871 -32.9871 -32.9286 -32.9286 -30.6134 -30.6134 -30.6130 -30.6130 -30.5772 -30.5772 -30.5770 -30.5770 -13.7817 -13.7817 -13.3361 -13.3361 -13.0456 -13.0456 -12.8767 -12.8767 -12.7301 -12.7301 -12.6695 -12.6695 -12.6321 -12.6321 -12.1416 -12.1416 -12.1004 -12.1004 -2.6545 -2.6545 -1.5866 -1.5866 -1.4070 -1.4070 -1.2720 -1.2720 -1.0059 -1.0059 -0.9528 -0.9528 -0.6995 -0.6995 -0.5307 -0.5307 -0.3780 -0.3780 -0.0623 -0.0623 0.0864 0.0864 0.3109 0.3109 0.4289 0.4289 0.9548 0.9548 1.0601 1.0601 1.2226 1.2226 1.3887 1.3887 1.9223 1.9223 2.0318 2.0318 2.1208 2.1208 2.1905 2.1905 2.5121 2.5121 2.6403 2.6403 2.8069 2.8069 2.8806 2.8806 2.9839 2.9839 3.1173 3.1173 6.2560 6.2560 6.2956 6.2956 6.5604 6.5604 7.6394 7.6394 7.9821 7.9821 8.3590 8.3590 8.4294 8.4294 8.5003 8.5003 8.7160 8.7160 9.8005 9.8005 9.9216 9.9216 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 0.1329 0.1329 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 18062 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0743 -33.0743 -32.9972 -32.9972 -32.9863 -32.9863 -32.9266 -32.9266 -30.6133 -30.6133 -30.6131 -30.6131 -30.5775 -30.5775 -30.5770 -30.5770 -13.7769 -13.7769 -13.1804 -13.1804 -13.0503 -13.0503 -13.0145 -13.0145 -12.7249 -12.7249 -12.6868 -12.6868 -12.6342 -12.6342 -12.1344 -12.1344 -12.1151 -12.1151 -2.6546 -2.6546 -1.5510 -1.5510 -1.4486 -1.4486 -1.4004 -1.4004 -1.0162 -1.0162 -0.8874 -0.8874 -0.6738 -0.6738 -0.5973 -0.5973 -0.3530 -0.3530 -0.3284 -0.3284 0.2587 0.2587 0.3401 0.3401 0.5219 0.5219 0.9332 0.9332 1.1724 1.1724 1.2185 1.2185 1.2491 1.2491 1.8053 1.8053 1.9994 1.9994 2.3566 2.3566 2.4461 2.4461 2.4956 2.4956 2.5762 2.5762 2.5946 2.5946 2.9608 2.9608 2.9792 2.9792 3.1585 3.1585 6.1947 6.1947 6.4118 6.4118 6.6252 6.6252 7.8356 7.8356 8.0396 8.0396 8.2744 8.2744 8.2994 8.2994 8.5456 8.5456 8.6856 8.6856 9.6586 9.6586 9.6939 9.6939 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 0.9326 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2366 ( 18069 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0743 -33.0743 -32.9972 -32.9972 -32.9863 -32.9863 -32.9266 -32.9266 -30.6133 -30.6133 -30.6131 -30.6131 -30.5775 -30.5775 -30.5770 -30.5770 -13.7610 -13.7610 -13.2201 -13.2201 -13.0458 -13.0458 -13.0197 -13.0197 -12.7236 -12.7236 -12.6693 -12.6693 -12.6272 -12.6272 -12.1369 -12.1369 -12.1128 -12.1128 -2.6657 -2.6657 -1.6445 -1.6445 -1.4127 -1.4127 -1.2890 -1.2890 -1.0177 -1.0177 -0.9014 -0.9014 -0.8051 -0.8051 -0.5967 -0.5967 -0.5088 -0.5088 -0.0215 -0.0215 0.2228 0.2228 0.3388 0.3388 0.4634 0.4634 0.9838 0.9838 1.2121 1.2121 1.2486 1.2486 1.2798 1.2798 1.8594 1.8594 2.1128 2.1128 2.2970 2.2970 2.3910 2.3910 2.4468 2.4468 2.5397 2.5397 2.6870 2.6870 2.8278 2.8278 2.9613 2.9613 3.0901 3.0901 6.2185 6.2185 6.4287 6.4287 6.6383 6.6383 7.8266 7.8266 8.0679 8.0679 8.1508 8.1508 8.3672 8.3672 8.5491 8.5491 8.6580 8.6580 9.7375 9.7375 9.7972 9.7972 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 0.7062 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2366 ( 18041 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8550 -33.8550 -33.0725 -33.0725 -32.9917 -32.9917 -32.9875 -32.9875 -32.9323 -32.9323 -30.6137 -30.6137 -30.6127 -30.6127 -30.5773 -30.5773 -30.5766 -30.5766 -13.8146 -13.8146 -13.4438 -13.4438 -13.0143 -13.0143 -12.7631 -12.7631 -12.7428 -12.7428 -12.6635 -12.6635 -12.6371 -12.6371 -12.1413 -12.1413 -12.0892 -12.0892 -2.6354 -2.6354 -1.4724 -1.4724 -1.4104 -1.4104 -1.2106 -1.2106 -1.0090 -1.0090 -0.9958 -0.9958 -0.4951 -0.4951 -0.4205 -0.4205 -0.2839 -0.2839 -0.0623 -0.0623 0.0893 0.0893 0.1866 0.1866 0.2623 0.2623 0.7251 0.7251 0.9054 0.9054 1.3357 1.3357 1.4621 1.4621 1.7208 1.7208 1.8673 1.8673 1.9328 1.9328 2.4600 2.4600 2.4826 2.4826 2.6598 2.6598 2.8788 2.8788 3.0371 3.0371 3.0594 3.0594 3.0967 3.0967 6.0384 6.0384 6.2075 6.2075 6.4423 6.4423 7.7995 7.7995 7.8678 7.8678 8.3239 8.3239 8.3794 8.3794 8.6572 8.6572 8.8025 8.8025 9.6397 9.6397 9.9788 9.9788 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 0.8440 0.8440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2366 ( 18060 PWs) bands (ev): -59.4580 -59.4580 -56.9124 -56.9124 -56.9124 -56.9124 -33.8548 -33.8548 -33.0740 -33.0740 -32.9933 -32.9933 -32.9893 -32.9893 -32.9276 -32.9276 -30.6134 -30.6134 -30.6130 -30.6130 -30.5775 -30.5775 -30.5768 -30.5768 -13.7738 -13.7738 -13.3026 -13.3026 -13.0435 -13.0435 -12.9233 -12.9233 -12.7163 -12.7163 -12.6923 -12.6923 -12.6179 -12.6179 -12.1453 -12.1453 -12.0999 -12.0999 -2.6610 -2.6610 -1.6392 -1.6392 -1.4381 -1.4381 -1.2516 -1.2516 -0.9924 -0.9924 -0.9158 -0.9158 -0.6242 -0.6242 -0.5296 -0.5296 -0.4943 -0.4943 -0.0548 -0.0548 0.1148 0.1148 0.2188 0.2188 0.4163 0.4163 0.9059 0.9059 1.2046 1.2046 1.2827 1.2827 1.3254 1.3254 2.0127 2.0127 2.1217 2.1217 2.1838 2.1838 2.1970 2.1970 2.3908 2.3908 2.6976 2.6976 2.7250 2.7250 2.8820 2.8820 2.9415 2.9415 3.0754 3.0754 6.1463 6.1463 6.3902 6.3902 6.6629 6.6629 7.7773 7.7773 7.9106 7.9106 8.2895 8.2895 8.3436 8.3436 8.6101 8.6101 8.7754 8.7754 9.6472 9.6472 9.8393 9.8393 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2304 ev ! total energy = -724.08483500 Ry Harris-Foulkes estimate = -724.08483500 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -550.94107787 Ry hartree contribution = 308.67499091 Ry xc contribution = -124.99310107 Ry ewald contribution = -356.82498480 Ry smearing contrib. (-TS) = -0.00066216 Ry convergence has been achieved in 21 iterations Writing output data file CsVxMoO4x2.save init_run : 5.86s CPU 6.07s WALL ( 1 calls) electrons : 187.20s CPU 192.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.65s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 155.13s CPU 156.54s WALL ( 21 calls) sum_band : 25.92s CPU 27.91s WALL ( 21 calls) v_of_rho : 0.34s CPU 0.33s WALL ( 22 calls) v_h : 0.05s CPU 0.03s WALL ( 22 calls) v_xc : 0.30s CPU 0.31s WALL ( 22 calls) newd : 5.53s CPU 7.72s WALL ( 22 calls) mix_rho : 0.28s CPU 0.27s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.40s WALL ( 516 calls) cegterg : 149.94s CPU 151.16s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.31s WALL ( 252 calls) addusdens : 2.73s CPU 4.49s WALL ( 21 calls) Called by *egterg: h_psi : 101.93s CPU 103.17s WALL ( 1154 calls) s_psi : 4.66s CPU 4.66s WALL ( 1154 calls) g_psi : 0.18s CPU 0.16s WALL ( 890 calls) cdiaghg : 27.78s CPU 27.81s WALL ( 1142 calls) cegterg:over : 6.29s CPU 6.24s WALL ( 890 calls) cegterg:upda : 5.26s CPU 5.25s WALL ( 890 calls) cegterg:last : 2.05s CPU 2.03s WALL ( 252 calls) cdiaghg:chol : 1.25s CPU 1.30s WALL ( 1142 calls) cdiaghg:inve : 0.90s CPU 0.93s WALL ( 1142 calls) cdiaghg:para : 1.91s CPU 1.92s WALL ( 2284 calls) Called by h_psi: h_psi:vloc : 88.92s CPU 90.26s WALL ( 1154 calls) h_psi:vnl : 12.84s CPU 12.70s WALL ( 1154 calls) add_vuspsi : 6.48s CPU 6.62s WALL ( 1154 calls) General routines calbec : 8.62s CPU 8.34s WALL ( 1406 calls) fft : 0.98s CPU 1.02s WALL ( 666 calls) ffts : 0.09s CPU 0.11s WALL ( 172 calls) fftw : 101.34s CPU 102.78s WALL ( 369140 calls) interpolate : 0.31s CPU 0.33s WALL ( 172 calls) Parallel routines fft_scatter : 51.72s CPU 52.53s WALL ( 369978 calls) PWSCF : 3m19.86s CPU 3m27.72s WALL This run was terminated on: 15: 8:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=