Program PWSCF v.5.4.0 starts on 3Aug2017 at 20: 5:26 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 Rb.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 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 334 99 27 18016 2898 431 Max 336 100 28 18019 2926 434 Sum 12061 3595 1003 648633 104893 15593 bravais-lattice index = 14 lattice parameter (alat) = 16.4580 a.u. unit-cell volume = 2339.3070 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 48.0000 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)= 16.458002 celldm(2)= 1.000000 celldm(3)= 0.605934 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.605934 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.650345 ) 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 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4125862), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8251724), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4125862), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8251724), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4125862), wk = 0.0555556 k( 9) = ( 0.3333333 0.5773503 -0.8251724), wk = 0.0555556 k( 10) = ( -0.3333333 -0.5773503 0.4125862), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0555556 Dense grid: 648633 G-vectors FFT dimensions: ( 135, 135, 81) Smooth grid: 104893 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.39 Mb ( 740, 212) NL pseudopotentials 2.64 Mb ( 370, 468) Each V/rho on FFT grid 0.83 Mb ( 54675) Each G-vector array 0.14 Mb ( 18017) G-vector shells 0.06 Mb ( 7870) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.58 Mb ( 740, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 6.67 Mb ( 54675, 8) Initial potential from superposition of free atoms starting charge 175.92689, renormalised to 176.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 29.6 secs total energy = -1353.07527828 Ry Harris-Foulkes estimate = -1362.61604399 Ry estimated scf accuracy < 11.84886141 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.2 secs total energy = -1339.35820283 Ry Harris-Foulkes estimate = -1386.40759857 Ry estimated scf accuracy < 210.75039396 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 4.5 total cpu time spent up to now is 91.1 secs total energy = -1360.44820995 Ry Harris-Foulkes estimate = -1361.61374301 Ry estimated scf accuracy < 3.54098811 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 1.6 total cpu time spent up to now is 107.4 secs total energy = -1360.58067622 Ry Harris-Foulkes estimate = -1360.74677094 Ry estimated scf accuracy < 0.84000976 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 4.7 total cpu time spent up to now is 133.1 secs total energy = -1360.75461613 Ry Harris-Foulkes estimate = -1360.82287170 Ry estimated scf accuracy < 0.44151104 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.0 negative rho (up, down): 6.248E-06 0.000E+00 total cpu time spent up to now is 148.7 secs total energy = -1360.72165349 Ry Harris-Foulkes estimate = -1360.77845459 Ry estimated scf accuracy < 0.24311485 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 5.3 negative rho (up, down): 3.563E-05 0.000E+00 total cpu time spent up to now is 171.3 secs total energy = -1360.74874307 Ry Harris-Foulkes estimate = -1360.77329966 Ry estimated scf accuracy < 0.10002096 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 2.5 negative rho (up, down): 6.936E-05 0.000E+00 total cpu time spent up to now is 189.5 secs total energy = -1360.74208346 Ry Harris-Foulkes estimate = -1360.75802143 Ry estimated scf accuracy < 0.04314415 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 4.8 negative rho (up, down): 7.335E-05 0.000E+00 total cpu time spent up to now is 214.5 secs total energy = -1360.75474349 Ry Harris-Foulkes estimate = -1360.75795240 Ry estimated scf accuracy < 0.01270505 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-06, avg # of iterations = 3.0 negative rho (up, down): 6.982E-05 0.000E+00 total cpu time spent up to now is 232.0 secs total energy = -1360.75534594 Ry Harris-Foulkes estimate = -1360.75593721 Ry estimated scf accuracy < 0.00199555 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 5.5 negative rho (up, down): 5.595E-05 0.000E+00 total cpu time spent up to now is 259.7 secs total energy = -1360.75625091 Ry Harris-Foulkes estimate = -1360.75636116 Ry estimated scf accuracy < 0.00035853 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 negative rho (up, down): 4.720E-05 0.000E+00 total cpu time spent up to now is 276.4 secs total energy = -1360.75630475 Ry Harris-Foulkes estimate = -1360.75629876 Ry estimated scf accuracy < 0.00002126 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 5.0 negative rho (up, down): 4.677E-05 0.000E+00 total cpu time spent up to now is 308.9 secs total energy = -1360.75633467 Ry Harris-Foulkes estimate = -1360.75636091 Ry estimated scf accuracy < 0.00012501 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 5.5 negative rho (up, down): 4.682E-05 0.000E+00 total cpu time spent up to now is 330.2 secs total energy = -1360.75633330 Ry Harris-Foulkes estimate = -1360.75634012 Ry estimated scf accuracy < 0.00003054 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 4.1 negative rho (up, down): 4.690E-05 0.000E+00 total cpu time spent up to now is 351.5 secs total energy = -1360.75633952 Ry Harris-Foulkes estimate = -1360.75633931 Ry estimated scf accuracy < 0.00000019 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.8 negative rho (up, down): 4.693E-05 0.000E+00 total cpu time spent up to now is 380.5 secs total energy = -1360.75633982 Ry Harris-Foulkes estimate = -1360.75633976 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 negative rho (up, down): 4.687E-05 0.000E+00 total cpu time spent up to now is 396.2 secs total energy = -1360.75633982 Ry Harris-Foulkes estimate = -1360.75633983 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.6 negative rho (up, down): 4.688E-05 0.000E+00 total cpu time spent up to now is 412.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13077 PWs) bands (ev): -60.0517 -60.0517 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5140 -34.5140 -34.5108 -34.5108 -34.4994 -34.4994 -34.0148 -34.0148 -34.0141 -34.0141 -33.7410 -33.7410 -33.7370 -33.7370 -33.7255 -33.7255 -33.5986 -33.5986 -33.5936 -33.5936 -33.5670 -33.5670 -33.2343 -33.2343 -33.2337 -33.2337 -33.1428 -33.1428 -33.1418 -33.1418 -19.7218 -19.7218 -19.7092 -19.7092 -19.7091 -19.7091 -13.0107 -13.0107 -12.4945 -12.4945 -12.4832 -12.4832 -12.3853 -12.3853 -12.2224 -12.2224 -12.0137 -12.0137 -11.9973 -11.9973 -11.9965 -11.9965 -11.9856 -11.9856 -11.9840 -11.9840 -11.9367 -11.9367 -11.9276 -11.9276 -11.6192 -11.6192 -11.6170 -11.6170 -4.4731 -4.4731 -4.4534 -4.4534 -4.4346 -4.4346 -3.6475 -3.6475 -3.6331 -3.6331 -3.5992 -3.5992 -3.5964 -3.5964 -3.5596 -3.5596 -3.5508 -3.5508 -0.2025 -0.2025 -0.1993 -0.1993 -0.0077 -0.0077 0.0993 0.0993 0.1021 0.1021 0.2662 0.2662 0.3846 0.3846 0.5613 0.5613 0.5735 0.5735 0.7801 0.7801 0.9492 0.9492 0.9541 0.9541 0.9924 0.9924 0.9957 0.9957 1.0714 1.0714 1.2498 1.2498 1.3230 1.3230 1.3252 1.3252 1.5135 1.5135 1.5146 1.5146 1.5756 1.5756 1.6482 1.6482 2.0045 2.0045 2.0113 2.0113 2.2571 2.2571 2.2613 2.2613 2.5373 2.5373 2.5380 2.5380 2.5927 2.5927 2.6312 2.6312 2.6881 2.6881 2.8981 2.8981 2.9023 2.9023 2.9564 2.9564 3.1931 3.1931 3.1940 3.1940 3.2355 3.2355 3.5239 3.5239 3.5251 3.5251 3.7762 3.7762 3.7822 3.7822 3.9865 3.9865 6.1927 6.1927 6.2159 6.2159 7.0550 7.0550 7.3547 7.3547 7.3620 7.3620 7.4976 7.4976 7.5161 7.5161 7.6556 7.6556 7.8640 7.8640 7.9748 7.9748 7.9780 7.9780 8.0567 8.0567 8.0644 8.0644 8.7652 8.7652 8.7807 8.7807 8.9711 8.9711 9.1797 9.1797 9.1850 9.1850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4126 ( 13066 PWs) bands (ev): -60.0518 -60.0518 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5141 -34.5108 -34.5108 -34.4995 -34.4995 -34.0148 -34.0148 -34.0141 -34.0141 -33.7410 -33.7410 -33.7370 -33.7370 -33.7255 -33.7255 -33.5986 -33.5986 -33.5936 -33.5936 -33.5670 -33.5670 -33.2344 -33.2344 -33.2338 -33.2338 -33.1428 -33.1428 -33.1418 -33.1418 -19.7204 -19.7204 -19.7086 -19.7086 -19.7086 -19.7086 -13.0071 -13.0071 -12.4781 -12.4781 -12.4664 -12.4663 -12.3637 -12.3637 -12.2155 -12.2155 -12.0142 -12.0142 -12.0054 -12.0016 -12.0009 -12.0009 -11.9957 -11.9942 -11.9942 -11.9929 -11.9372 -11.9309 -11.9243 -11.9243 -11.6342 -11.6342 -11.6192 -11.6192 -4.4889 -4.4811 -4.4657 -4.4657 -4.4331 -4.4331 -3.6700 -3.6594 -3.6515 -3.6515 -3.6169 -3.6169 -3.5908 -3.5908 -3.5779 -3.5779 -3.5541 -3.5529 -0.2030 -0.2030 -0.2005 -0.1995 -0.0050 -0.0050 0.1083 0.1083 0.1104 0.1125 0.2474 0.2474 0.4023 0.4023 0.5521 0.5521 0.5653 0.5659 0.6966 0.6966 0.7628 0.7628 0.8185 0.8227 0.8239 0.8239 0.9933 0.9935 0.9969 0.9969 1.1381 1.1381 1.2792 1.2841 1.2871 1.2871 1.3806 1.3806 1.5032 1.5032 1.5057 1.5081 1.6317 1.6317 2.0765 2.0765 2.2568 2.2568 2.2647 2.2650 2.2795 2.2795 2.5338 2.5338 2.5496 2.5540 2.6066 2.6066 2.6148 2.6227 2.8443 2.8443 2.9675 2.9675 2.9705 2.9782 3.0369 3.0369 3.2840 3.2840 3.2878 3.2933 3.3113 3.3113 3.5867 3.5882 3.5894 3.5894 3.7935 3.7935 3.8019 3.8025 3.9856 3.9856 6.2043 6.2043 6.2270 6.2274 7.0777 7.0777 7.3940 7.3940 7.3973 7.4032 7.4954 7.5010 7.5143 7.5143 7.6500 7.6500 7.8601 7.8601 7.9296 7.9297 7.9297 7.9344 8.0863 8.0905 8.0950 8.0950 8.7499 8.7532 8.7668 8.7668 9.2731 9.2731 9.3596 9.3596 9.3640 9.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8252 ( 13114 PWs) bands (ev): -60.0518 -60.0518 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5141 -34.5109 -34.5109 -34.4995 -34.4995 -34.0148 -34.0148 -34.0142 -34.0142 -33.7410 -33.7410 -33.7371 -33.7371 -33.7256 -33.7256 -33.5986 -33.5986 -33.5936 -33.5936 -33.5670 -33.5670 -33.2345 -33.2345 -33.2338 -33.2338 -33.1427 -33.1427 -33.1418 -33.1418 -19.7191 -19.7191 -19.7081 -19.7081 -19.7081 -19.7081 -13.0036 -13.0036 -12.4607 -12.4607 -12.4486 -12.4486 -12.3410 -12.3410 -12.2089 -12.2089 -12.0185 -12.0185 -12.0172 -12.0172 -12.0102 -12.0102 -11.9957 -11.9957 -11.9950 -11.9950 -11.9323 -11.9323 -11.9222 -11.9222 -11.6503 -11.6503 -11.6215 -11.6215 -4.4967 -4.4967 -4.4775 -4.4775 -4.4321 -4.4321 -3.6805 -3.6805 -3.6694 -3.6694 -3.6360 -3.6360 -3.5954 -3.5954 -3.5844 -3.5844 -3.5575 -3.5575 -0.2033 -0.2033 -0.2004 -0.2004 -0.0024 -0.0024 0.1178 0.1178 0.1214 0.1214 0.2343 0.2343 0.4231 0.4231 0.4370 0.4370 0.5352 0.5352 0.5475 0.5475 0.7317 0.7317 0.7329 0.7329 0.7437 0.7437 0.9719 0.9719 0.9826 0.9826 1.0186 1.0186 1.2251 1.2251 1.2282 1.2282 1.2431 1.2431 1.5188 1.5188 1.5189 1.5189 1.6010 1.6010 2.1156 2.1156 2.2396 2.2396 2.2484 2.2484 2.4604 2.4604 2.5349 2.5349 2.5593 2.5593 2.6415 2.6415 2.6418 2.6418 2.9782 2.9782 3.0086 3.0086 3.0192 3.0192 3.0790 3.0790 3.3731 3.3731 3.3821 3.3821 3.4091 3.4091 3.6583 3.6583 3.6604 3.6604 3.8164 3.8164 3.8278 3.8278 3.9846 3.9846 6.2162 6.2162 6.2386 6.2386 7.0976 7.0976 7.4231 7.4231 7.4265 7.4265 7.4989 7.4989 7.5104 7.5104 7.6493 7.6493 7.8437 7.8437 7.8901 7.8901 7.8902 7.8902 8.1118 8.1118 8.1175 8.1175 8.7449 8.7449 8.7597 8.7597 9.5020 9.5020 9.5083 9.5083 9.6243 9.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13124 PWs) bands (ev): -60.0517 -60.0517 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5140 -34.5140 -34.5110 -34.5109 -34.4994 -34.4992 -34.0147 -34.0145 -34.0143 -34.0141 -33.7403 -33.7403 -33.7372 -33.7369 -33.7262 -33.7260 -33.5995 -33.5992 -33.5940 -33.5939 -33.5659 -33.5658 -33.2342 -33.2342 -33.2338 -33.2338 -33.1426 -33.1425 -33.1421 -33.1420 -19.7189 -19.7189 -19.7118 -19.7118 -19.7094 -19.7094 -12.9422 -12.9410 -12.6342 -12.6311 -12.5715 -12.5682 -12.2745 -12.2736 -12.1588 -12.1552 -12.0156 -12.0136 -12.0020 -12.0005 -11.9940 -11.9917 -11.9900 -11.9882 -11.9827 -11.9810 -11.9440 -11.9430 -11.9333 -11.9320 -11.6222 -11.6218 -11.6203 -11.6196 -4.4738 -4.4709 -4.4542 -4.4519 -4.4430 -4.4320 -3.6496 -3.6451 -3.6308 -3.6262 -3.6192 -3.6028 -3.5942 -3.5899 -3.5648 -3.5625 -3.5501 -3.5481 -0.1986 -0.1972 -0.1244 -0.1222 -0.0568 -0.0560 0.0820 0.0844 0.1861 0.1882 0.2477 0.2492 0.2746 0.2804 0.5051 0.5096 0.5464 0.5502 0.6336 0.6348 0.8795 0.8872 0.9337 0.9422 0.9956 0.9986 1.1663 1.1677 1.1919 1.1955 1.3184 1.3235 1.4473 1.4489 1.4810 1.4836 1.5290 1.5324 1.5799 1.5840 1.6342 1.6360 1.7260 1.7299 1.8632 1.8682 1.9654 1.9776 2.0849 2.0901 2.2285 2.2344 2.3379 2.3448 2.3841 2.3989 2.5035 2.5116 2.6503 2.6588 2.8045 2.8109 2.8572 2.8584 2.9679 2.9708 3.0394 3.0439 3.1425 3.1473 3.1711 3.1751 3.3090 3.3121 3.4466 3.4481 3.5203 3.5217 3.6976 3.6999 3.7780 3.7840 4.0094 4.0131 6.3537 6.3604 6.4094 6.4160 6.8834 6.8888 7.2884 7.2937 7.4295 7.4470 7.4841 7.5037 7.6105 7.6300 7.6509 7.6597 7.7245 7.7335 7.9285 7.9335 7.9733 7.9765 8.0524 8.0625 8.0735 8.0796 8.6050 8.6150 8.8718 8.8790 8.9089 8.9125 9.1530 9.1560 9.3734 9.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4126 ( 13141 PWs) bands (ev): -60.0518 -60.0518 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5140 -34.5140 -34.5110 -34.5109 -34.4995 -34.4993 -34.0148 -34.0145 -34.0143 -34.0141 -33.7404 -33.7403 -33.7372 -33.7369 -33.7263 -33.7261 -33.5995 -33.5992 -33.5940 -33.5939 -33.5659 -33.5658 -33.2343 -33.2343 -33.2339 -33.2339 -33.1426 -33.1425 -33.1421 -33.1420 -19.7178 -19.7178 -19.7111 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3.7930 4.0182 4.0219 6.3638 6.3703 6.4160 6.4226 6.8920 6.8977 7.2929 7.2975 7.4446 7.4593 7.5163 7.5323 7.6167 7.6360 7.6498 7.6589 7.7181 7.7266 7.9346 7.9368 7.9687 7.9729 8.0441 8.0548 8.0595 8.0671 8.7449 8.7497 8.9871 8.9963 9.0740 9.0776 9.2624 9.2671 9.3820 9.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.8252 ( 13164 PWs) bands (ev): -60.0518 -60.0518 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5141 -34.5110 -34.5110 -34.4995 -34.4993 -34.0148 -34.0146 -34.0144 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2.3470 2.3536 2.4021 2.4076 2.6971 2.7000 2.7574 2.7618 2.8114 2.8156 2.8508 2.8563 2.9547 2.9596 3.0883 3.0945 3.2213 3.2243 3.2594 3.2640 3.3256 3.3342 3.4704 3.4780 3.5603 3.5664 3.6373 3.6399 3.7488 3.7533 3.8030 3.8058 4.0280 4.0317 6.3735 6.3799 6.4218 6.4286 6.9004 6.9062 7.2962 7.2998 7.4554 7.4696 7.5333 7.5488 7.5976 7.6122 7.6578 7.6665 7.7119 7.7198 7.9348 7.9371 7.9644 7.9690 8.0344 8.0408 8.0531 8.0580 8.7931 8.7967 9.0304 9.0389 9.3152 9.3172 9.4112 9.4136 9.4527 9.4563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 13116 PWs) bands (ev): -60.0517 -60.0517 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5139 -34.5110 -34.5110 -34.4993 -34.4993 -34.0146 -34.0144 -34.0144 -34.0141 -33.7400 -33.7399 -33.7371 -33.7371 -33.7265 -33.7265 -33.5997 -33.5997 -33.5941 -33.5941 -33.5656 -33.5650 -33.2340 -33.2340 -33.2340 -33.2339 -33.1423 -33.1423 -33.1423 -33.1423 -19.7152 -19.7151 -19.7151 -19.7151 -19.7098 -19.7098 -12.8865 -12.8865 -12.6589 -12.6585 -12.6585 -12.6578 -12.1859 -12.1819 -12.1771 -12.1771 -12.0146 -12.0146 -12.0004 -12.0004 -11.9960 -11.9948 -11.9910 -11.9910 -11.9786 -11.9786 -11.9483 -11.9472 -11.9357 -11.9357 -11.6240 -11.6220 -11.6220 -11.6211 -4.4728 -4.4728 -4.4510 -4.4510 -4.4464 -4.4336 -3.6491 -3.6491 -3.6264 -3.6202 -3.6202 -3.6174 -3.5829 -3.5784 -3.5750 -3.5750 -3.5472 -3.5472 -0.1264 -0.1235 -0.1226 -0.1226 -0.0864 -0.0864 -0.0209 -0.0209 0.2180 0.2180 0.3155 0.3196 0.3221 0.3221 0.4887 0.4897 0.4897 0.4988 0.5453 0.5453 0.9141 0.9141 0.9309 0.9332 0.9435 0.9435 1.1659 1.1659 1.3134 1.3134 1.3148 1.3156 1.4107 1.4107 1.5533 1.5533 1.5551 1.5568 1.6691 1.6716 1.6716 1.6759 1.6970 1.6970 1.9681 1.9797 1.9831 1.9831 2.1018 2.1018 2.2135 2.2135 2.3066 2.3066 2.3091 2.3113 2.4349 2.4383 2.4383 2.4419 2.8378 2.8378 2.8880 2.8880 2.9730 2.9776 2.9776 2.9829 3.2475 3.2511 3.2511 3.2526 3.2657 3.2657 3.4682 3.4682 3.4803 3.4803 3.4810 3.4847 3.9755 3.9755 3.9769 3.9775 6.4947 6.4947 6.5159 6.5172 6.7273 6.7273 7.2435 7.2435 7.4975 7.4975 7.5053 7.5156 7.6515 7.6747 7.6747 7.6747 7.6852 7.6852 7.9446 7.9474 7.9474 7.9569 8.0373 8.0373 8.0781 8.0781 8.5789 8.5893 8.5919 8.5919 9.1785 9.1785 9.1793 9.1875 9.2867 9.2867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4126 ( 13155 PWs) bands (ev): -60.0518 -60.0518 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5139 -34.5110 -34.5110 -34.4993 -34.4993 -34.0147 -34.0144 -34.0144 -34.0141 -33.7401 -33.7399 -33.7371 -33.7371 -33.7265 -33.7265 -33.5997 -33.5997 -33.5941 -33.5941 -33.5656 -33.5650 -33.2341 -33.2341 -33.2341 -33.2340 -33.1423 -33.1423 -33.1423 -33.1423 -19.7143 -19.7143 -19.7143 -19.7143 -19.7091 -19.7091 -12.8775 -12.8775 -12.6450 -12.6444 -12.6444 -12.6436 -12.1762 -12.1733 -12.1678 -12.1678 -12.0271 -12.0271 -12.0083 -12.0053 -12.0029 -12.0029 -11.9973 -11.9973 -11.9737 -11.9737 -11.9443 -11.9391 -11.9288 -11.9288 -11.6318 -11.6305 -11.6305 -11.6297 -4.4851 -4.4851 -4.4572 -4.4572 -4.4525 -4.4353 -3.6702 -3.6702 -3.6327 -3.6279 -3.6279 -3.6170 -3.6016 -3.5982 -3.5850 -3.5850 -3.5543 -3.5543 -0.1291 -0.1250 -0.1250 -0.1250 -0.0873 -0.0873 0.0298 0.0298 0.1963 0.1963 0.3169 0.3234 0.3259 0.3259 0.4249 0.4249 0.4257 0.4292 0.5482 0.5482 0.8069 0.8069 0.9083 0.9092 0.9092 0.9108 0.9485 0.9485 1.1330 1.1330 1.1346 1.1346 1.4211 1.4211 1.4270 1.4283 1.4290 1.4290 1.5935 1.5935 1.5939 1.5957 1.7716 1.7716 1.9979 2.0061 2.0098 2.0098 2.0413 2.0413 2.3422 2.3422 2.3497 2.3506 2.3637 2.3637 2.6502 2.6502 2.6509 2.6521 2.8879 2.8879 2.9103 2.9103 3.0824 3.0872 3.0872 3.0883 3.2819 3.2910 3.2910 3.2939 3.3795 3.3795 3.5067 3.5117 3.5117 3.5148 3.5498 3.5498 3.9849 3.9849 3.9854 3.9878 6.4977 6.4977 6.5183 6.5197 6.7489 6.7489 7.2338 7.2338 7.5280 7.5280 7.5371 7.5419 7.6072 7.6072 7.6529 7.6705 7.6736 7.6736 7.9639 7.9646 7.9646 7.9736 8.0560 8.0560 8.0620 8.0620 8.7564 8.7618 8.7645 8.7645 9.2767 9.2767 9.2956 9.2956 9.2987 9.2999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.8252 ( 13134 PWs) bands (ev): -60.0518 -60.0518 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5140 -34.5111 -34.5111 -34.4993 -34.4993 -34.0147 -34.0145 -34.0145 -34.0142 -33.7401 -33.7400 -33.7372 -33.7372 -33.7265 -33.7265 -33.5997 -33.5997 -33.5941 -33.5941 -33.5656 -33.5650 -33.2342 -33.2342 -33.2342 -33.2340 -33.1423 -33.1423 -33.1423 -33.1423 -19.7134 -19.7134 -19.7134 -19.7134 -19.7085 -19.7085 -12.8672 -12.8672 -12.6300 -12.6292 -12.6292 -12.6279 -12.1672 -12.1657 -12.1591 -12.1591 -12.0411 -12.0411 -12.0188 -12.0163 -12.0126 -12.0126 -11.9995 -11.9995 -11.9652 -11.9652 -11.9402 -11.9393 -11.9264 -11.9264 -11.6367 -11.6354 -11.6354 -11.6346 -4.4972 -4.4972 -4.4618 -4.4618 -4.4514 -4.4450 -3.6867 -3.6867 -3.6480 -3.6330 -3.6275 -3.6275 -3.6106 -3.6012 -3.5986 -3.5986 -3.5685 -3.5685 -0.1508 -0.1481 -0.1479 -0.1479 -0.0774 -0.0774 0.0416 0.0416 0.2022 0.2022 0.3036 0.3080 0.3114 0.3114 0.3674 0.3688 0.3697 0.3697 0.5259 0.5259 0.6814 0.6814 0.8599 0.8599 0.8864 0.8864 0.8922 0.8947 1.0208 1.0226 1.0226 1.0226 1.3082 1.3085 1.3097 1.3097 1.3746 1.3746 1.5730 1.5730 1.5779 1.5827 1.7804 1.7804 1.9807 1.9868 1.9928 1.9928 2.0843 2.0843 2.3941 2.3941 2.3993 2.3995 2.4195 2.4195 2.8294 2.8294 2.8294 2.8330 2.9294 2.9294 3.0280 3.0280 3.1679 3.1692 3.1696 3.1696 3.2718 3.2807 3.2835 3.2835 3.5003 3.5003 3.5401 3.5401 3.5738 3.5820 3.5820 3.5822 3.9916 3.9917 3.9917 3.9940 6.5045 6.5045 6.5244 6.5268 6.7490 6.7490 7.2537 7.2537 7.5288 7.5288 7.5330 7.5374 7.5801 7.5801 7.6751 7.6913 7.6913 7.6918 7.9548 7.9548 7.9565 7.9650 8.0175 8.0175 8.0696 8.0696 8.8943 8.9050 8.9050 8.9112 9.2605 9.2605 9.4540 9.4540 9.4840 9.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.4126 ( 13155 PWs) bands (ev): -60.0517 -60.0517 -60.0494 -60.0494 -60.0494 -60.0494 -59.4969 -59.4969 -59.4969 -59.4969 -34.5141 -34.5139 -34.5110 -34.5110 -34.4993 -34.4993 -34.0147 -34.0144 -34.0144 -34.0142 -33.7401 -33.7399 -33.7371 -33.7371 -33.7265 -33.7265 -33.5997 -33.5997 -33.5941 -33.5941 -33.5656 -33.5650 -33.2341 -33.2341 -33.2341 -33.2340 -33.1423 -33.1423 -33.1423 -33.1423 -19.7143 -19.7143 -19.7143 -19.7143 -19.7091 -19.7091 -12.8763 -12.8763 -12.6443 -12.6436 -12.6436 -12.6426 -12.1772 -12.1745 -12.1687 -12.1687 -12.0318 -12.0318 -12.0103 -12.0051 -12.0051 -12.0030 -11.9971 -11.9971 -11.9688 -11.9688 -11.9476 -11.9421 -11.9320 -11.9320 -11.6288 -11.6268 -11.6268 -11.6259 -4.4853 -4.4853 -4.4554 -4.4554 -4.4454 -4.4435 -3.6667 -3.6667 -3.6375 -3.6306 -3.6227 -3.6227 -3.5936 -3.5875 -3.5875 -3.5867 -3.5584 -3.5584 -0.1445 -0.1428 -0.1419 -0.1419 -0.0761 -0.0761 -0.0093 -0.0093 0.2248 0.2248 0.3028 0.3048 0.3095 0.3095 0.4310 0.4319 0.4319 0.4374 0.5226 0.5226 0.8381 0.8381 0.9250 0.9274 0.9278 0.9278 0.9536 0.9536 1.1448 1.1494 1.1512 1.1512 1.3642 1.3642 1.4451 1.4451 1.4456 1.4474 1.5866 1.5866 1.5927 1.5982 1.7563 1.7563 1.9598 1.9655 1.9729 1.9729 2.1446 2.1446 2.3014 2.3014 2.3815 2.3815 2.3824 2.3872 2.6802 2.6806 2.6806 2.6834 2.9354 2.9354 2.9506 2.9506 3.0572 3.0601 3.0604 3.0604 3.2354 3.2366 3.2399 3.2399 3.3864 3.3864 3.4495 3.4495 3.5461 3.5479 3.5479 3.5506 3.9824 3.9824 3.9833 3.9839 6.5025 6.5025 6.5228 6.5253 6.7283 6.7283 7.2636 7.2636 7.5043 7.5043 7.5088 7.5164 7.6579 7.6579 7.6786 7.6995 7.6998 7.6998 7.9423 7.9435 7.9435 7.9521 8.0400 8.0400 8.0462 8.0462 8.7956 8.8024 8.8037 8.8037 9.2514 9.2514 9.2540 9.2571 9.2571 9.2578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2934 ev ! total energy = -1360.75633982 Ry Harris-Foulkes estimate = -1360.75633982 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -882.36514040 Ry hartree contribution = 505.99235401 Ry xc contribution = -263.42322513 Ry ewald contribution = -720.96032830 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Rb3V5O14.save init_run : 13.16s CPU 8.94s WALL ( 1 calls) electrons : 571.12s CPU 401.03s WALL ( 1 calls) Called by init_run: wfcinit : 8.51s CPU 5.64s WALL ( 1 calls) potinit : 0.53s CPU 0.47s WALL ( 1 calls) Called by electrons: c_bands : 378.20s CPU 292.91s WALL ( 18 calls) sum_band : 163.63s CPU 88.56s WALL ( 18 calls) v_of_rho : 1.84s CPU 0.99s WALL ( 19 calls) v_h : 0.21s CPU 0.11s WALL ( 19 calls) v_xc : 1.63s CPU 0.88s WALL ( 19 calls) newd : 26.78s CPU 18.00s WALL ( 19 calls) mix_rho : 0.92s CPU 0.51s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.29s CPU 0.70s WALL ( 370 calls) cegterg : 363.35s CPU 285.12s WALL ( 180 calls) Called by sum_band: sum_band:bec : 7.56s CPU 3.85s WALL ( 180 calls) addusdens : 23.59s CPU 15.87s WALL ( 18 calls) Called by *egterg: h_psi : 234.58s CPU 155.48s WALL ( 827 calls) s_psi : 17.68s CPU 17.58s WALL ( 827 calls) g_psi : 0.28s CPU 0.31s WALL ( 637 calls) cdiaghg : 75.42s CPU 76.58s WALL ( 817 calls) cegterg:over : 14.26s CPU 14.25s WALL ( 637 calls) cegterg:upda : 11.68s CPU 11.77s WALL ( 637 calls) cegterg:last : 4.63s CPU 4.65s WALL ( 180 calls) cdiaghg:chol : 5.14s CPU 5.17s WALL ( 817 calls) cdiaghg:inve : 3.87s CPU 3.94s WALL ( 817 calls) cdiaghg:para : 7.30s CPU 7.45s WALL ( 1634 calls) Called by h_psi: h_psi:vloc : 198.62s CPU 121.57s WALL ( 827 calls) h_psi:vnl : 34.59s CPU 32.90s WALL ( 827 calls) add_vuspsi : 15.79s CPU 15.60s WALL ( 827 calls) General routines calbec : 34.78s CPU 25.51s WALL ( 1007 calls) fft : 3.76s CPU 2.06s WALL ( 573 calls) ffts : 0.29s CPU 0.15s WALL ( 148 calls) fftw : 223.10s CPU 128.27s WALL ( 481288 calls) interpolate : 1.15s CPU 0.64s WALL ( 148 calls) Parallel routines fft_scatter : 73.49s CPU 49.19s WALL ( 482009 calls) PWSCF : 9m51.06s CPU 7m 0.39s WALL This run was terminated on: 20:12:26 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=