Program PWSCF v.5.4.0 starts on 22Mar2017 at 3: 6:17 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 3110 3110 439 Max 43 43 12 3120 3120 446 Sum 3025 3025 823 224427 224427 31793 bravais-lattice index = 14 lattice parameter (alat) = 10.3047 a.u. unit-cell volume = 1590.2547 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.304676 celldm(2)= 1.000000 celldm(3)= 1.678159 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 1.678159 ) 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 0.595891 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 = 2 120 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8390794 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8390794 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8390794 ) 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1986304), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1986304), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1986304), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1986304), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1986304), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1986304), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1986304), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1986304), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1986304), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1986304), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 224427 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 804, 120) NL pseudopotentials 1.69 Mb ( 402, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3120) G-vector shells 0.01 Mb ( 1546) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.89 Mb ( 804, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.01 Mb ( 276, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.94224, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 30.2 secs total energy = -742.08056892 Ry Harris-Foulkes estimate = -753.85059912 Ry estimated scf accuracy < 14.17014478 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 61.9 secs total energy = -738.63392031 Ry Harris-Foulkes estimate = -774.13640763 Ry estimated scf accuracy < 116.29783543 Ry iteration # 3 ecut= 103.00 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 81.4 secs total energy = -750.84735957 Ry Harris-Foulkes estimate = -751.29121924 Ry estimated scf accuracy < 1.34506083 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.0 total cpu time spent up to now is 98.5 secs total energy = -751.00346478 Ry Harris-Foulkes estimate = -751.04906499 Ry estimated scf accuracy < 0.20631554 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.8 total cpu time spent up to now is 118.4 secs total energy = -751.01115210 Ry Harris-Foulkes estimate = -751.04148788 Ry estimated scf accuracy < 0.09988912 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 2.0 total cpu time spent up to now is 134.7 secs total energy = -751.01506467 Ry Harris-Foulkes estimate = -751.02074234 Ry estimated scf accuracy < 0.01642405 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 3.5 total cpu time spent up to now is 154.7 secs total energy = -751.01914532 Ry Harris-Foulkes estimate = -751.01988513 Ry estimated scf accuracy < 0.00246152 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.9 total cpu time spent up to now is 169.7 secs total energy = -751.01929141 Ry Harris-Foulkes estimate = -751.01940170 Ry estimated scf accuracy < 0.00023470 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 3.9 total cpu time spent up to now is 191.3 secs total energy = -751.01945227 Ry Harris-Foulkes estimate = -751.01948674 Ry estimated scf accuracy < 0.00010016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 1.2 total cpu time spent up to now is 204.8 secs total energy = -751.01944650 Ry Harris-Foulkes estimate = -751.01946085 Ry estimated scf accuracy < 0.00003223 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 3.1 total cpu time spent up to now is 226.3 secs total energy = -751.01946138 Ry Harris-Foulkes estimate = -751.01946372 Ry estimated scf accuracy < 0.00000770 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 240.2 secs total energy = -751.01946116 Ry Harris-Foulkes estimate = -751.01946176 Ry estimated scf accuracy < 0.00000184 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 257.3 secs total energy = -751.01946189 Ry Harris-Foulkes estimate = -751.01946189 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 4.1 total cpu time spent up to now is 278.2 secs total energy = -751.01946190 Ry Harris-Foulkes estimate = -751.01946190 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 291.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28039 PWs) bands (ev): -68.9315 -68.9315 -68.9313 -68.9313 -41.0780 -41.0780 -41.0778 -41.0778 -40.1401 -40.1401 -40.1396 -40.1396 -40.0872 -40.0872 -40.0870 -40.0870 -39.8742 -39.8742 -39.8740 -39.8740 -21.8286 -21.8286 -21.8208 -21.8208 -14.2093 -14.2093 -14.1147 -14.1147 -13.7511 -13.7511 -13.6315 -13.6315 -13.5023 -13.5023 -13.4948 -13.4948 -13.4832 -13.4832 -13.4765 -13.4765 -6.5523 -6.5523 -6.5342 -6.5342 -5.7075 -5.7075 -5.6965 -5.6965 -5.6767 -5.6767 -5.6371 -5.6371 -1.6530 -1.6530 -1.2441 -1.2441 -1.2334 -1.2334 -1.0992 -1.0992 -1.0914 -1.0914 -1.0822 -1.0822 -0.9200 -0.9200 -0.9101 -0.9101 -0.8408 -0.8408 -0.8376 -0.8376 -0.1849 -0.1849 0.2293 0.2293 0.4099 0.4099 0.4419 0.4419 0.6674 0.6674 0.6897 0.6897 0.7085 0.7085 0.8274 0.8274 1.7174 1.7174 1.8423 1.8423 1.8538 1.8538 1.9002 1.9002 2.2618 2.2618 2.2762 2.2762 5.5016 5.5016 5.5053 5.5053 5.7244 5.7244 5.7301 5.7301 7.1540 7.1540 7.3402 7.3402 7.3447 7.3447 7.4287 7.4287 7.4305 7.4305 7.6713 7.6713 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 0.0000 0.0000 k = 0.0000 0.0000 0.1986 ( 28070 PWs) bands (ev): -68.9315 -68.9315 -68.9315 -68.9315 -41.0780 -41.0780 -41.0779 -41.0779 -40.1399 -40.1399 -40.1398 -40.1398 -40.0872 -40.0872 -40.0871 -40.0871 -39.8741 -39.8741 -39.8741 -39.8741 -21.8267 -21.8267 -21.8227 -21.8227 -14.1896 -14.1896 -14.1433 -14.1433 -13.7163 -13.7163 -13.6575 -13.6575 -13.5005 -13.5005 -13.4967 -13.4967 -13.4815 -13.4815 -13.4782 -13.4782 -6.5478 -6.5478 -6.5387 -6.5387 -5.7047 -5.7047 -5.6992 -5.6991 -5.6672 -5.6672 -5.6474 -5.6474 -1.5431 -1.5431 -1.2765 -1.2765 -1.2114 -1.2114 -1.2027 -1.1980 -1.1394 -1.1394 -1.1302 -1.1226 -0.8994 -0.8916 -0.8875 -0.8875 -0.8590 -0.8544 -0.8520 -0.8520 -0.0244 -0.0244 0.1721 0.1721 0.4677 0.4677 0.4971 0.4974 0.6032 0.6032 0.6278 0.6278 0.6884 0.6884 0.7646 0.7646 1.7676 1.7676 1.8593 1.8593 1.9617 1.9617 1.9733 1.9743 2.1685 2.1685 2.1815 2.1826 5.5568 5.5568 5.5599 5.5625 5.6684 5.6684 5.6725 5.6750 7.2730 7.2730 7.3608 7.3625 7.3656 7.3656 7.4051 7.4067 7.4084 7.4084 7.5212 7.5212 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 28133 PWs) bands (ev): -68.9315 -68.9315 -68.9315 -68.9315 -41.0781 -41.0780 -41.0779 -41.0779 -40.1402 -40.1400 -40.1398 -40.1397 -40.0873 -40.0873 -40.0872 -40.0872 -39.8741 -39.8741 -39.8740 -39.8739 -21.8280 -21.8280 -21.8203 -21.8203 -14.1992 -14.1986 -14.1084 -14.1084 -13.7482 -13.7417 -13.6313 -13.6305 -13.5111 -13.5053 -13.5046 -13.5022 -13.4883 -13.4875 -13.4857 -13.4842 -6.5588 -6.5538 -6.5337 -6.5307 -5.7110 -5.7104 -5.6977 -5.6964 -5.6878 -5.6807 -5.6363 -5.6318 -1.6249 -1.6246 -1.2747 -1.2652 -1.2450 -1.2367 -1.1628 -1.1604 -1.1232 -1.1166 -1.1016 -1.0932 -0.9843 -0.9749 -0.9397 -0.9331 -0.8767 -0.8708 -0.8557 -0.8514 -0.1774 -0.1764 0.1770 0.1793 0.4610 0.4773 0.4901 0.4941 0.6869 0.6928 0.7451 0.7605 0.8198 0.8325 0.9079 0.9204 1.7813 1.7834 1.8197 1.8212 1.8524 1.8540 1.9448 1.9458 2.2115 2.2130 2.2498 2.2503 5.4919 5.4953 5.5244 5.5267 5.6938 5.7004 5.7180 5.7201 7.1838 7.1920 7.2239 7.2260 7.2974 7.3005 7.3765 7.3774 7.4250 7.4257 7.7231 7.7263 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 0.0000 0.0000 k = 0.0000 0.1925 0.1986 ( 28088 PWs) bands (ev): -68.9315 -68.9315 -68.9315 -68.9315 -41.0780 -41.0780 -41.0780 -41.0779 -40.1400 -40.1399 -40.1398 -40.1398 -40.0872 -40.0872 -40.0872 -40.0872 -39.8741 -39.8741 -39.8740 -39.8739 -21.8261 -21.8261 -21.8222 -21.8222 -14.1801 -14.1796 -14.1355 -14.1354 -13.7150 -13.7095 -13.6575 -13.6547 -13.5097 -13.5067 -13.5037 -13.5028 -13.4873 -13.4868 -13.4860 -13.4850 -6.5527 -6.5482 -6.5398 -6.5363 -5.7081 -5.7077 -5.7010 -5.7005 -5.6749 -5.6683 -5.6490 -5.6438 -1.5331 -1.5325 -1.3233 -1.3220 -1.2359 -1.2272 -1.2084 -1.1986 -1.1597 -1.1538 -1.1319 -1.1245 -0.9653 -0.9632 -0.9269 -0.9212 -0.8927 -0.8839 -0.8617 -0.8553 -0.0571 -0.0557 0.1186 0.1199 0.4795 0.4864 0.5530 0.5584 0.6215 0.6342 0.7064 0.7117 0.8147 0.8313 0.8884 0.8995 1.8084 1.8096 1.8570 1.8579 1.9491 1.9513 1.9899 1.9907 2.1183 2.1193 2.1734 2.1737 5.5433 5.5461 5.5697 5.5724 5.6451 5.6492 5.6709 5.6744 7.2268 7.2295 7.2670 7.2705 7.3362 7.3389 7.3821 7.3842 7.4131 7.4140 7.5938 7.5945 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 28069 PWs) bands (ev): -68.9315 -68.9315 -68.9314 -68.9314 -41.0780 -41.0780 -41.0779 -41.0779 -40.1401 -40.1399 -40.1398 -40.1398 -40.0874 -40.0874 -40.0873 -40.0873 -39.8740 -39.8739 -39.8739 -39.8737 -21.8268 -21.8268 -21.8194 -21.8194 -14.1742 -14.1733 -14.1016 -14.1014 -13.7266 -13.7166 -13.6358 -13.6331 -13.5316 -13.5295 -13.5222 -13.5154 -13.5004 -13.4983 -13.4967 -13.4958 -6.5671 -6.5620 -6.5297 -6.5265 -5.7218 -5.7186 -5.7081 -5.7005 -5.6923 -5.6900 -5.6293 -5.6241 -1.5464 -1.5456 -1.3952 -1.3904 -1.3118 -1.3094 -1.2562 -1.2501 -1.1870 -1.1853 -1.1066 -1.1014 -1.0452 -1.0377 -0.9663 -0.9642 -0.9432 -0.9368 -0.8541 -0.8470 -0.1339 -0.1319 0.1234 0.1259 0.5583 0.5738 0.5958 0.6077 0.7491 0.7561 0.8450 0.8579 0.9681 0.9801 1.0676 1.0818 1.7772 1.7814 1.8527 1.8564 1.9183 1.9196 2.0010 2.0052 2.0910 2.0949 2.2131 2.2147 5.4580 5.4628 5.5509 5.5560 5.6363 5.6412 5.7401 5.7431 7.1371 7.1393 7.2333 7.2354 7.2716 7.2819 7.3679 7.3705 7.4015 7.4020 7.6553 7.6592 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 0.0000 0.0000 k = 0.0000 0.3849 0.1986 ( 28089 PWs) bands (ev): -68.9315 -68.9315 -68.9315 -68.9315 -41.0780 -41.0780 -41.0780 -41.0780 -40.1400 -40.1399 -40.1399 -40.1398 -40.0874 -40.0874 -40.0874 -40.0874 -39.8739 -39.8739 -39.8739 -39.8738 -21.8250 -21.8250 -21.8213 -21.8213 -14.1581 -14.1575 -14.1221 -14.1220 -13.7019 -13.6939 -13.6560 -13.6537 -13.5293 -13.5261 -13.5240 -13.5182 -13.4994 -13.4979 -13.4966 -13.4954 -6.5579 -6.5531 -6.5390 -6.5352 -5.7153 -5.7137 -5.7025 -5.7017 -5.6848 -5.6779 -5.6485 -5.6423 -1.5130 -1.5118 -1.4332 -1.4314 -1.2984 -1.2949 -1.2162 -1.2116 -1.1850 -1.1810 -1.1434 -1.1353 -1.0173 -1.0140 -0.9923 -0.9860 -0.9496 -0.9412 -0.8963 -0.8886 -0.0569 -0.0561 0.0686 0.0705 0.5545 0.5613 0.6202 0.6268 0.7370 0.7517 0.8492 0.8615 0.9781 0.9926 1.0552 1.0684 1.8019 1.8070 1.8839 1.8907 1.9735 1.9791 1.9973 2.0017 2.0412 2.0444 2.1450 2.1465 5.5051 5.5096 5.5781 5.5808 5.6153 5.6206 5.6913 5.6962 7.1574 7.1589 7.2238 7.2279 7.2849 7.2878 7.3649 7.3674 7.4523 7.4533 7.5967 7.5978 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 28084 PWs) bands (ev): -68.9315 -68.9315 -68.9314 -68.9314 -41.0780 -41.0780 -41.0780 -41.0780 -40.1400 -40.1400 -40.1398 -40.1398 -40.0874 -40.0874 -40.0874 -40.0874 -39.8739 -39.8739 -39.8737 -39.8737 -21.8262 -21.8262 -21.8190 -21.8190 -14.1565 -14.1565 -14.1036 -14.1036 -13.6955 -13.6955 -13.6477 -13.6477 -13.5445 -13.5445 -13.5276 -13.5276 -13.5040 -13.5040 -13.5010 -13.5010 -6.5689 -6.5689 -6.5260 -6.5260 -5.7261 -5.7261 -5.7111 -5.7111 -5.6907 -5.6907 -5.6225 -5.6225 -1.5105 -1.5105 -1.4114 -1.4114 -1.3990 -1.3990 -1.3028 -1.3028 -1.2069 -1.2069 -1.1135 -1.1135 -1.0329 -1.0329 -1.0062 -1.0062 -0.9649 -0.9649 -0.8327 -0.8327 -0.1074 -0.1074 0.1044 0.1044 0.6193 0.6193 0.6573 0.6573 0.8075 0.8075 0.9361 0.9361 0.9857 0.9857 1.1136 1.1136 1.7776 1.7776 1.8663 1.8663 1.9683 1.9683 2.0028 2.0028 2.0415 2.0415 2.2041 2.2041 5.4387 5.4387 5.5632 5.5632 5.6047 5.6047 5.7681 5.7681 7.1172 7.1172 7.2378 7.2378 7.3472 7.3472 7.3663 7.3663 7.3680 7.3680 7.6121 7.6121 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 0.0000 0.0000 k = 0.0000-0.5774 0.1986 ( 28068 PWs) bands (ev): -68.9315 -68.9315 -68.9314 -68.9314 -41.0780 -41.0780 -41.0780 -41.0779 -40.1400 -40.1399 -40.1398 -40.1398 -40.0874 -40.0874 -40.0874 -40.0874 -39.8738 -39.8738 -39.8738 -39.8738 -21.8244 -21.8244 -21.8208 -21.8208 -14.1443 -14.1441 -14.1179 -14.1177 -13.6844 -13.6812 -13.6606 -13.6574 -13.5404 -13.5403 -13.5327 -13.5313 -13.5044 -13.5027 -13.5014 -13.5000 -6.5588 -6.5573 -6.5374 -6.5358 -5.7175 -5.7165 -5.7034 -5.7025 -5.6873 -5.6864 -5.6458 -5.6447 -1.5196 -1.5182 -1.4816 -1.4768 -1.3166 -1.3166 -1.2401 -1.2342 -1.1930 -1.1911 -1.1474 -1.1421 -1.0368 -1.0324 -1.0185 -1.0179 -0.9770 -0.9761 -0.8890 -0.8868 -0.0458 -0.0450 0.0537 0.0547 0.6190 0.6219 0.6435 0.6442 0.8312 0.8351 0.9443 0.9572 1.0171 1.0193 1.0830 1.0873 1.7891 1.7955 1.8819 1.8936 1.9630 1.9637 2.0077 2.0167 2.0364 2.0398 2.1390 2.1392 5.4848 5.4871 5.5680 5.5717 5.6113 5.6142 5.7120 5.7165 7.1436 7.1446 7.2396 7.2396 7.2534 7.2552 7.3560 7.3563 7.4801 7.4809 7.5855 7.5859 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 28065 PWs) bands (ev): -68.9315 -68.9315 -68.9314 -68.9314 -41.0780 -41.0780 -41.0779 -41.0779 -40.1401 -40.1398 -40.1398 -40.1398 -40.0874 -40.0874 -40.0872 -40.0872 -39.8740 -39.8740 -39.8739 -39.8737 -21.8271 -21.8271 -21.8196 -21.8196 -14.1809 -14.1800 -14.1028 -14.1026 -13.7346 -13.7248 -13.6327 -13.6315 -13.5247 -13.5190 -13.5168 -13.5120 -13.4982 -13.4969 -13.4957 -13.4947 -6.5661 -6.5614 -6.5290 -6.5266 -5.7222 -5.7219 -5.7040 -5.6971 -5.6883 -5.6856 -5.6316 -5.6262 -1.5701 -1.5698 -1.3137 -1.3115 -1.3072 -1.3039 -1.2695 -1.2676 -1.1703 -1.1703 -1.1262 -1.1255 -1.0134 -1.0075 -0.9587 -0.9536 -0.8966 -0.8913 -0.8762 -0.8695 -0.1417 -0.1388 0.1293 0.1299 0.5425 0.5545 0.5735 0.5788 0.7308 0.7333 0.8206 0.8223 0.9475 0.9578 1.0151 1.0295 1.7969 1.8009 1.8358 1.8364 1.8951 1.8959 1.9915 1.9950 2.1336 2.1354 2.2113 2.2130 5.4723 5.4777 5.5426 5.5429 5.6625 5.6686 5.7194 5.7196 7.1429 7.1445 7.2266 7.2353 7.2962 7.2984 7.3570 7.3580 7.4105 7.4108 7.6715 7.6761 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 0.0000 0.0000 k = 0.1667 0.2887 0.1986 ( 28081 PWs) bands (ev): -68.9315 -68.9315 -68.9314 -68.9314 -41.0780 -41.0780 -41.0780 -41.0779 -40.1400 -40.1399 -40.1398 -40.1398 -40.0874 -40.0874 -40.0872 -40.0872 -39.8740 -39.8740 -39.8739 -39.8738 -21.8253 -21.8252 -21.8215 -21.8215 -14.1638 -14.1633 -14.1252 -14.1251 -13.7067 -13.6993 -13.6563 -13.6528 -13.5225 -13.5200 -13.5159 -13.5130 -13.4978 -13.4973 -13.4945 -13.4942 -6.5578 -6.5553 -6.5352 -6.5348 -5.7203 -5.7196 -5.6967 -5.6964 -5.6798 -5.6723 -5.6487 -5.6442 -1.5117 -1.5108 -1.4052 -1.4044 -1.2697 -1.2639 -1.2383 -1.2376 -1.1953 -1.1933 -1.1550 -1.1531 -0.9718 -0.9681 -0.9579 -0.9541 -0.9407 -0.9399 -0.8802 -0.8725 -0.0882 -0.0877 0.0981 0.0988 0.5527 0.5591 0.6323 0.6424 0.6829 0.6851 0.7716 0.7770 0.9521 0.9680 1.0339 1.0432 1.8235 1.8256 1.8753 1.8781 1.9493 1.9544 1.9908 1.9917 2.0554 2.0572 2.1681 2.1699 5.5324 5.5384 5.5550 5.5550 5.6542 5.6556 5.6594 5.6631 7.1857 7.1869 7.2205 7.2240 7.3182 7.3211 7.3664 7.3668 7.4249 7.4285 7.5947 7.5958 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 28045 PWs) bands (ev): -68.9314 -68.9314 -68.9314 -68.9314 -41.0780 -41.0780 -41.0779 -41.0779 -40.1401 -40.1398 -40.1398 -40.1398 -40.0876 -40.0876 -40.0872 -40.0872 -39.8740 -39.8738 -39.8737 -39.8736 -21.8262 -21.8262 -21.8190 -21.8190 -14.1543 -14.1535 -14.1069 -14.1065 -13.7026 -13.6929 -13.6473 -13.6418 -13.5407 -13.5383 -13.5277 -13.5237 -13.5090 -13.5076 -13.5051 -13.5030 -6.5734 -6.5717 -6.5228 -6.5217 -5.7367 -5.7359 -5.7144 -5.7106 -5.6793 -5.6774 -5.6246 -5.6220 -1.4966 -1.4961 -1.4328 -1.4299 -1.3719 -1.3692 -1.3079 -1.3020 -1.2454 -1.2405 -1.1638 -1.1623 -1.0584 -1.0519 -0.9465 -0.9407 -0.9112 -0.9074 -0.8567 -0.8532 -0.0882 -0.0853 0.0767 0.0781 0.6627 0.6741 0.6822 0.6930 0.8049 0.8138 0.8779 0.8833 0.9758 0.9826 1.0527 1.0620 1.8073 1.8101 1.8524 1.8559 1.9614 1.9659 2.0265 2.0325 2.0569 2.0587 2.1743 2.1768 5.4472 5.4515 5.5547 5.5587 5.6169 5.6219 5.7426 5.7444 7.1212 7.1220 7.2690 7.2704 7.3349 7.3422 7.3631 7.3645 7.3999 7.4022 7.5923 7.5970 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 0.0000 0.0000 k = 0.1667 0.4811 0.1986 ( 28058 PWs) bands (ev): -68.9314 -68.9314 -68.9314 -68.9314 -41.0780 -41.0780 -41.0780 -41.0779 -40.1400 -40.1399 -40.1398 -40.1398 -40.0876 -40.0876 -40.0872 -40.0872 -39.8739 -39.8739 -39.8737 -39.8737 -21.8244 -21.8244 -21.8208 -21.8208 -14.1430 -14.1427 -14.1193 -14.1192 -13.6873 -13.6819 -13.6589 -13.6571 -13.5367 -13.5337 -13.5304 -13.5272 -13.5085 -13.5069 -13.5043 -13.5038 -6.5641 -6.5636 -6.5319 -6.5296 -5.7330 -5.7326 -5.6951 -5.6904 -5.6817 -5.6759 -5.6488 -5.6462 -1.4992 -1.4975 -1.4779 -1.4734 -1.3085 -1.3067 -1.2754 -1.2708 -1.2418 -1.2382 -1.1981 -1.1931 -1.0013 -0.9977 -0.9760 -0.9672 -0.9336 -0.9308 -0.8979 -0.8923 -0.0641 -0.0628 0.0673 0.0681 0.6202 0.6271 0.7253 0.7328 0.7693 0.7767 0.9088 0.9164 0.9792 0.9895 1.0919 1.0989 1.8066 1.8118 1.8849 1.8964 1.9353 1.9427 2.0195 2.0214 2.0412 2.0464 2.1428 2.1456 5.5010 5.5061 5.5696 5.5722 5.6164 5.6201 5.6826 5.6865 7.1886 7.1916 7.2303 7.2327 7.2748 7.2763 7.3401 7.3412 7.4828 7.4852 7.5745 7.5755 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 28050 PWs) bands (ev): -68.9314 -68.9314 -68.9314 -68.9314 -41.0780 -41.0780 -41.0779 -41.0779 -40.1401 -40.1398 -40.1398 -40.1398 -40.0877 -40.0877 -40.0872 -40.0872 -39.8740 -39.8738 -39.8736 -39.8736 -21.8259 -21.8259 -21.8188 -21.8188 -14.1275 -14.1271 -14.1271 -14.1261 -13.6750 -13.6663 -13.6663 -13.6599 -13.5402 -13.5375 -13.5375 -13.5230 -13.5149 -13.5149 -13.5109 -13.5109 -6.5782 -6.5782 -6.5176 -6.5176 -5.7472 -5.7471 -5.7175 -5.7175 -5.6675 -5.6674 -5.6224 -5.6224 -1.4540 -1.4540 -1.4481 -1.4429 -1.4367 -1.4367 -1.2856 -1.2856 -1.2796 -1.2793 -1.2087 -1.2087 -1.0989 -1.0989 -0.9010 -0.9010 -0.8736 -0.8736 -0.8731 -0.8651 -0.0080 -0.0080 -0.0065 -0.0019 0.7909 0.7909 0.8283 0.8366 0.8376 0.8376 0.8832 0.8832 0.9103 0.9144 0.9155 0.9155 1.8196 1.8196 1.9228 1.9310 1.9349 1.9349 2.0595 2.0605 2.0625 2.0625 2.1254 2.1254 5.4479 5.4479 5.5825 5.5830 5.5830 5.5928 5.7323 5.7323 7.1259 7.1259 7.3329 7.3329 7.3355 7.3368 7.3641 7.3641 7.4839 7.4888 7.4888 7.4952 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 0.0000 0.0000 k = 0.3333 0.5774 0.1986 ( 28086 PWs) bands (ev): -68.9315 -68.9315 -68.9315 -68.9315 -41.0780 -41.0780 -41.0780 -41.0780 -40.1400 -40.1400 -40.1398 -40.1398 -40.0877 -40.0877 -40.0872 -40.0872 -39.8740 -39.8739 -39.8736 -39.8736 -21.8241 -21.8241 -21.8205 -21.8205 -14.1268 -14.1268 -14.1267 -14.1264 -13.6704 -13.6684 -13.6676 -13.6676 -13.5355 -13.5355 -13.5312 -13.5288 -13.5146 -13.5146 -13.5121 -13.5121 -6.5701 -6.5701 -6.5255 -6.5255 -5.7442 -5.7442 -5.6926 -5.6926 -5.6703 -5.6702 -5.6491 -5.6491 -1.4799 -1.4799 -1.4722 -1.4671 -1.3562 -1.3562 -1.3488 -1.3488 -1.2327 -1.2298 -1.2298 -1.2284 -0.9921 -0.9921 -0.9420 -0.9420 -0.9122 -0.9122 -0.9044 -0.9025 -0.0028 -0.0028 0.0003 0.0017 0.7611 0.7611 0.7624 0.7635 0.8060 0.8060 0.8629 0.8629 1.0125 1.0163 1.0197 1.0197 1.8273 1.8273 1.9004 1.9163 1.9163 1.9165 2.0398 2.0485 2.0485 2.0513 2.1198 2.1198 5.5149 5.5149 5.5918 5.5918 5.5931 5.5998 5.6579 5.6579 7.2423 7.2423 7.2595 7.2595 7.2803 7.2803 7.2805 7.2838 7.5387 7.5387 7.5390 7.5416 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 0.0000 0.0000 k =-0.1667-0.2887 0.1986 ( 28081 PWs) bands (ev): -68.9315 -68.9315 -68.9314 -68.9314 -41.0780 -41.0780 -41.0780 -41.0779 -40.1400 -40.1399 -40.1398 -40.1398 -40.0874 -40.0874 -40.0872 -40.0872 -39.8740 -39.8740 -39.8739 -39.8738 -21.8252 -21.8252 -21.8215 -21.8215 -14.1639 -14.1632 -14.1252 -14.1252 -13.7070 -13.6985 -13.6559 -13.6537 -13.5237 -13.5187 -13.5166 -13.5129 -13.4973 -13.4968 -13.4950 -13.4944 -6.5590 -6.5545 -6.5373 -6.5323 -5.7196 -5.7187 -5.6955 -5.6943 -5.6849 -5.6771 -5.6481 -5.6401 -1.5168 -1.5160 -1.3815 -1.3810 -1.2710 -1.2696 -1.2494 -1.2439 -1.1780 -1.1778 -1.1444 -1.1432 -1.0114 -1.0079 -1.0004 -0.9990 -0.9165 -0.9118 -0.8666 -0.8591 -0.0294 -0.0289 0.0531 0.0543 0.5260 0.5324 0.6096 0.6129 0.6867 0.6927 0.8474 0.8527 0.9560 0.9661 0.9921 1.0089 1.8103 1.8104 1.8952 1.8979 1.9729 1.9782 1.9956 1.9982 2.0834 2.0843 2.1114 2.1132 5.5191 5.5221 5.5809 5.5833 5.6274 5.6315 5.6729 5.6742 7.1650 7.1655 7.2274 7.2327 7.2833 7.2842 7.3805 7.3813 7.4562 7.4574 7.6070 7.6076 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 0.0000 0.0000 k =-0.1667-0.4811 0.1986 ( 28058 PWs) bands (ev): -68.9314 -68.9314 -68.9314 -68.9314 -41.0780 -41.0780 -41.0780 -41.0779 -40.1400 -40.1399 -40.1398 -40.1398 -40.0876 -40.0876 -40.0872 -40.0872 -39.8740 -39.8739 -39.8737 -39.8737 -21.8244 -21.8244 -21.8208 -21.8208 -14.1431 -14.1425 -14.1195 -14.1192 -13.6885 -13.6802 -13.6592 -13.6568 -13.5380 -13.5348 -13.5302 -13.5255 -13.5079 -13.5071 -13.5049 -13.5033 -6.5658 -6.5640 -6.5309 -6.5287 -5.7330 -5.7324 -5.6976 -5.6941 -5.6831 -5.6790 -5.6444 -5.6398 -1.4979 -1.4956 -1.4501 -1.4474 -1.3485 -1.3451 -1.2788 -1.2752 -1.2414 -1.2373 -1.1758 -1.1734 -1.0259 -1.0211 -0.9803 -0.9725 -0.9278 -0.9180 -0.8921 -0.8887 -0.0096 -0.0085 0.0195 0.0208 0.6314 0.6373 0.7046 0.7139 0.7896 0.7995 0.9065 0.9143 1.0095 1.0203 1.0325 1.0409 1.8220 1.8252 1.9301 1.9376 1.9727 1.9774 2.0026 2.0095 2.0400 2.0416 2.0852 2.0878 5.5027 5.5049 5.5761 5.5813 5.6102 5.6131 5.6839 5.6877 7.1389 7.1394 7.2396 7.2430 7.2557 7.2584 7.3638 7.3647 7.5045 7.5068 7.5927 7.5944 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 0.0000 0.0000 k =-0.3333-0.5774 0.1986 ( 28086 PWs) bands (ev): -68.9315 -68.9315 -68.9315 -68.9315 -41.0780 -41.0780 -41.0780 -41.0780 -40.1401 -40.1399 -40.1398 -40.1398 -40.0877 -40.0877 -40.0872 -40.0872 -39.8740 -39.8739 -39.8736 -39.8736 -21.8241 -21.8241 -21.8206 -21.8206 -14.1271 -14.1269 -14.1269 -14.1260 -13.6754 -13.6676 -13.6676 -13.6626 -13.5376 -13.5351 -13.5351 -13.5231 -13.5146 -13.5146 -13.5125 -13.5125 -6.5715 -6.5715 -6.5243 -6.5243 -5.7444 -5.7443 -5.7003 -5.7003 -5.6701 -5.6701 -5.6409 -5.6409 -1.4532 -1.4532 -1.4443 -1.4425 -1.4418 -1.4418 -1.2706 -1.2691 -1.2691 -1.2635 -1.2418 -1.2418 -1.0358 -1.0358 -0.9176 -0.9176 -0.9023 -0.9022 -0.9022 -0.8958 0.0026 0.0026 0.0058 0.0087 0.7920 0.7920 0.7929 0.7994 0.8057 0.8057 0.8367 0.8367 0.9756 0.9799 0.9825 0.9825 1.9114 1.9188 1.9230 1.9230 1.9785 1.9785 1.9939 1.9939 2.0358 2.0444 2.0444 2.0462 5.5149 5.5149 5.5966 5.5966 5.5996 5.6033 5.6549 5.6549 7.1433 7.1433 7.2532 7.2532 7.2552 7.2559 7.3629 7.3629 7.5640 7.5652 7.5652 7.5700 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 0.0000 0.0000 the Fermi energy is 2.9590 ev ! total energy = -751.01946189 Ry Harris-Foulkes estimate = -751.01946190 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -556.18537705 Ry hartree contribution = 308.71153127 Ry xc contribution = -145.04244150 Ry ewald contribution = -358.50317462 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file RbLiCrO4.save init_run : 13.68s CPU 7.87s WALL ( 1 calls) electrons : 409.02s CPU 280.83s WALL ( 1 calls) Called by init_run: wfcinit : 12.00s CPU 6.87s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 327.87s CPU 238.49s WALL ( 15 calls) sum_band : 75.52s CPU 39.20s WALL ( 15 calls) v_of_rho : 0.47s CPU 0.25s WALL ( 16 calls) v_h : 0.05s CPU 0.03s WALL ( 16 calls) v_xc : 0.42s CPU 0.22s WALL ( 16 calls) newd : 4.92s CPU 2.76s WALL ( 16 calls) mix_rho : 0.39s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.21s CPU 0.66s WALL ( 527 calls) cegterg : 315.58s CPU 232.07s WALL ( 255 calls) Called by sum_band: sum_band:bec : 3.14s CPU 1.62s WALL ( 255 calls) addusdens : 1.67s CPU 1.13s WALL ( 15 calls) Called by *egterg: h_psi : 238.09s CPU 158.69s WALL ( 1030 calls) s_psi : 8.82s CPU 6.92s WALL ( 1030 calls) g_psi : 0.28s CPU 0.24s WALL ( 758 calls) cdiaghg : 44.36s CPU 42.79s WALL ( 1013 calls) cegterg:over : 9.99s CPU 9.93s WALL ( 758 calls) cegterg:upda : 9.37s CPU 8.33s WALL ( 758 calls) cegterg:last : 3.04s CPU 3.02s WALL ( 255 calls) cdiaghg:chol : 1.52s CPU 1.53s WALL ( 1013 calls) cdiaghg:inve : 1.06s CPU 1.10s WALL ( 1013 calls) cdiaghg:para : 2.74s CPU 2.70s WALL ( 2026 calls) Called by h_psi: h_psi:vloc : 213.18s CPU 140.09s WALL ( 1030 calls) h_psi:vnl : 23.91s CPU 17.96s WALL ( 1030 calls) add_vuspsi : 11.39s CPU 8.59s WALL ( 1030 calls) General routines calbec : 21.14s CPU 13.76s WALL ( 1285 calls) fft : 1.05s CPU 0.55s WALL ( 300 calls) fftw : 262.24s CPU 164.21s WALL ( 383632 calls) Parallel routines fft_scatter : 174.79s CPU 117.50s WALL ( 383932 calls) PWSCF : 7m17.69s CPU 5m 9.21s WALL This run was terminated on: 3:11:26 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=