Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:30: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 63 17 7363 3238 467 Max 113 64 18 7365 3258 474 Sum 4003 2297 637 265085 117015 16947 bravais-lattice index = 14 lattice parameter (alat) = 10.9982 a.u. unit-cell volume = 2691.9289 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.998205 celldm(2)= 1.280069 celldm(3)= 1.580756 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.280069 0.000000 ) a(3) = ( 0.000000 0.000000 1.580756 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.781208 -0.000000 ) b(3) = ( 0.000000 0.000000 0.632609 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2108696), wk = 0.0333333 k( 3) = ( 0.0000000 0.1953020 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1953020 0.2108696), wk = 0.0333333 k( 5) = ( 0.0000000 -0.3906040 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3906040 0.2108696), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2108696), wk = 0.0666667 k( 9) = ( 0.2000000 0.1953020 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1953020 0.2108696), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3906040 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3906040 0.2108696), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2108696), wk = 0.0666667 k( 15) = ( 0.4000000 0.1953020 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1953020 0.2108696), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3906040 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3906040 0.2108696), wk = 0.0666667 k( 19) = ( 0.0000000 0.1953020 -0.2108696), wk = 0.0333333 k( 20) = ( -0.2000000 0.1953020 -0.2108696), wk = 0.0666667 k( 21) = ( -0.4000000 0.1953020 -0.2108696), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 265085 G-vectors FFT dimensions: ( 64, 81, 100) Smooth grid: 117015 G-vectors FFT dimensions: ( 50, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.18 Mb ( 832, 172) NL pseudopotentials 2.64 Mb ( 416, 416) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.06 Mb ( 7364) G-vector shells 0.03 Mb ( 3600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.73 Mb ( 832, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.18 Mb ( 416, 2, 172) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 143.99993, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 42.6 secs total energy = -729.42666042 Ry Harris-Foulkes estimate = -735.32752145 Ry estimated scf accuracy < 7.60936803 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.4 total cpu time spent up to now is 82.4 secs total energy = -728.30631704 Ry Harris-Foulkes estimate = -744.11240838 Ry estimated scf accuracy < 53.06346436 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 2.1 total cpu time spent up to now is 103.0 secs total energy = -732.17225016 Ry Harris-Foulkes estimate = -734.14551420 Ry estimated scf accuracy < 5.81353418 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 127.8 secs total energy = -733.50236533 Ry Harris-Foulkes estimate = -733.67338770 Ry estimated scf accuracy < 5.78461842 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 145.4 secs total energy = -733.52384428 Ry Harris-Foulkes estimate = -733.80653812 Ry estimated scf accuracy < 8.83509836 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 162.9 secs total energy = -733.51126355 Ry Harris-Foulkes estimate = -733.57376734 Ry estimated scf accuracy < 1.66986659 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 180.4 secs total energy = -733.52242256 Ry Harris-Foulkes estimate = -733.56539744 Ry estimated scf accuracy < 0.68031940 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 198.1 secs total energy = -733.52241816 Ry Harris-Foulkes estimate = -733.58021820 Ry estimated scf accuracy < 1.49096596 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 215.7 secs total energy = -733.52256708 Ry Harris-Foulkes estimate = -733.56578957 Ry estimated scf accuracy < 1.90805921 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 233.4 secs total energy = -733.49887601 Ry Harris-Foulkes estimate = -733.58816210 Ry estimated scf accuracy < 1.75860506 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 250.9 secs total energy = -733.56109373 Ry Harris-Foulkes estimate = -733.55972094 Ry estimated scf accuracy < 0.35933503 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 268.6 secs total energy = -733.55271377 Ry Harris-Foulkes estimate = -733.56320625 Ry estimated scf accuracy < 0.72190542 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 286.3 secs total energy = -733.55820250 Ry Harris-Foulkes estimate = -733.55854283 Ry estimated scf accuracy < 0.02803574 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.95E-05, avg # of iterations = 12.2 total cpu time spent up to now is 319.8 secs total energy = -733.55893382 Ry Harris-Foulkes estimate = -733.55911046 Ry estimated scf accuracy < 0.00676740 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.70E-06, avg # of iterations = 11.4 total cpu time spent up to now is 356.1 secs total energy = -733.55964027 Ry Harris-Foulkes estimate = -733.55971094 Ry estimated scf accuracy < 0.00366040 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 1.8 total cpu time spent up to now is 374.8 secs total energy = -733.55965185 Ry Harris-Foulkes estimate = -733.55969385 Ry estimated scf accuracy < 0.00336356 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.7 total cpu time spent up to now is 393.2 secs total energy = -733.55961242 Ry Harris-Foulkes estimate = -733.55969840 Ry estimated scf accuracy < 0.00320791 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 1.5 total cpu time spent up to now is 411.4 secs total energy = -733.55950297 Ry Harris-Foulkes estimate = -733.55964831 Ry estimated scf accuracy < 0.00242164 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 1.5 total cpu time spent up to now is 429.7 secs total energy = -733.55903435 Ry Harris-Foulkes estimate = -733.55966928 Ry estimated scf accuracy < 0.00442544 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.68E-06, avg # of iterations = 3.9 total cpu time spent up to now is 451.0 secs total energy = -733.55917985 Ry Harris-Foulkes estimate = -733.55986141 Ry estimated scf accuracy < 0.02423968 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 1.1 total cpu time spent up to now is 468.6 secs total energy = -733.55948472 Ry Harris-Foulkes estimate = -733.55950555 Ry estimated scf accuracy < 0.00025252 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.7 total cpu time spent up to now is 488.9 secs total energy = -733.55945020 Ry Harris-Foulkes estimate = -733.55956255 Ry estimated scf accuracy < 0.00626224 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 506.7 secs total energy = -733.55948751 Ry Harris-Foulkes estimate = -733.55950530 Ry estimated scf accuracy < 0.00007100 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.9 total cpu time spent up to now is 526.9 secs total energy = -733.55948777 Ry Harris-Foulkes estimate = -733.55949511 Ry estimated scf accuracy < 0.00002131 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 8.7 total cpu time spent up to now is 574.2 secs total energy = -733.55949470 Ry Harris-Foulkes estimate = -733.55949824 Ry estimated scf accuracy < 0.00008147 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 591.9 secs total energy = -733.55949538 Ry Harris-Foulkes estimate = -733.55949742 Ry estimated scf accuracy < 0.00002060 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 610.2 secs total energy = -733.55949575 Ry Harris-Foulkes estimate = -733.55949641 Ry estimated scf accuracy < 0.00000354 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 1.1 total cpu time spent up to now is 628.1 secs total energy = -733.55949588 Ry Harris-Foulkes estimate = -733.55949608 Ry estimated scf accuracy < 0.00000162 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.6 total cpu time spent up to now is 649.5 secs total energy = -733.55949598 Ry Harris-Foulkes estimate = -733.55949607 Ry estimated scf accuracy < 0.00000044 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 686.3 secs total energy = -733.55949601 Ry Harris-Foulkes estimate = -733.55949653 Ry estimated scf accuracy < 0.00001446 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 1.6 total cpu time spent up to now is 704.8 secs total energy = -733.55949617 Ry Harris-Foulkes estimate = -733.55949622 Ry estimated scf accuracy < 0.00000223 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 722.5 secs total energy = -733.55949616 Ry Harris-Foulkes estimate = -733.55949623 Ry estimated scf accuracy < 0.00000201 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 740.2 secs total energy = -733.55949618 Ry Harris-Foulkes estimate = -733.55949620 Ry estimated scf accuracy < 0.00000027 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.7 total cpu time spent up to now is 761.5 secs total energy = -733.55949620 Ry Harris-Foulkes estimate = -733.55949621 Ry estimated scf accuracy < 0.00000009 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 4.0 total cpu time spent up to now is 788.2 secs total energy = -733.55949623 Ry Harris-Foulkes estimate = -733.55949623 Ry estimated scf accuracy < 0.00000014 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 806.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14647 PWs) bands (ev): -27.5069 -27.5069 -27.4972 -27.4972 -27.4882 -27.4882 -27.4817 -27.4817 -21.2559 -21.2559 -21.2526 -21.2526 -21.2417 -21.2417 -21.2409 -21.2409 -21.1232 -21.1232 -21.1025 -21.1025 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0.4761 0.4761 0.4761 0.0044 0.0044 0.0044 0.0044 0.0023 0.0023 0.0023 0.0023 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3906 0.2109 ( 14582 PWs) bands (ev): -27.5007 -27.5007 -27.5007 -27.5007 -27.4863 -27.4863 -27.4862 -27.4862 -21.2502 -21.2502 -21.2501 -21.2501 -21.2454 -21.2454 -21.2454 -21.2454 -21.1104 -21.1104 -21.1103 -21.1103 -21.0940 -21.0940 -21.0939 -21.0939 -20.6584 -20.6584 -20.6583 -20.6583 -20.6347 -20.6347 -20.6347 -20.6347 -12.4565 -12.4565 -12.4565 -12.4565 -12.4414 -12.4414 -12.4413 -12.4413 -9.9540 -9.9540 -9.9540 -9.9540 -9.9199 -9.9199 -9.9199 -9.9199 -7.7675 -7.7675 -7.7675 -7.7675 -7.7248 -7.7248 -7.7248 -7.7248 -7.6309 -7.6309 -7.6309 -7.6309 -7.5396 -7.5396 -7.5396 -7.5396 -7.5303 -7.5303 -7.5303 -7.5303 -7.4921 -7.4921 -7.4921 -7.4921 -4.1492 -4.1492 -4.1491 -4.1491 -4.0950 -4.0950 -4.0950 -4.0950 -3.9597 -3.9597 -3.9597 -3.9597 -3.9261 -3.9261 -3.9261 -3.9261 -3.7090 -3.7090 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9961 0.9961 0.9961 0.9961 0.3535 0.3535 0.3535 0.3535 0.0075 0.0075 0.0075 0.0075 0.0038 0.0038 0.0038 0.0038 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 14614 PWs) bands (ev): -27.5049 -27.5049 -27.4954 -27.4954 -27.4897 -27.4897 -27.4829 -27.4829 -21.2572 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9610 0.9610 0.7367 0.7367 0.6186 0.6186 0.4184 0.4184 0.0794 0.0794 0.0615 0.0615 0.0311 0.0311 0.0185 0.0185 0.0057 0.0057 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2109 ( 14685 PWs) bands (ev): -27.5026 -27.5026 -27.4978 -27.4978 -27.4880 -27.4880 -27.4846 -27.4846 -21.2564 -21.2564 -21.2548 -21.2548 -21.2452 -21.2452 -21.2446 -21.2446 -21.1153 -21.1153 -21.1050 -21.1050 -21.0977 -21.0977 -21.0878 -21.0878 -20.6563 -20.6563 -20.6500 -20.6500 -20.6447 -20.6447 -20.6333 -20.6333 -12.4769 -12.4769 -12.4529 -12.4529 -12.4396 -12.4396 -12.4373 -12.4373 -9.9891 -9.9891 -9.9514 -9.9514 -9.8553 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7.5968 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 0.9876 0.9876 0.9724 0.9724 0.9396 0.9396 0.5909 0.5909 0.2793 0.2793 0.2295 0.2295 0.0175 0.0175 0.0105 0.0105 0.0056 0.0056 0.0046 0.0046 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1953-0.0000 ( 14626 PWs) bands (ev): -27.5035 -27.5035 -27.4968 -27.4968 -27.4887 -27.4887 -27.4839 -27.4839 -21.2559 -21.2559 -21.2529 -21.2529 -21.2472 -21.2472 -21.2457 -21.2457 -21.1180 -21.1180 -21.1067 -21.1067 -21.0957 -21.0957 -21.0848 -21.0848 -20.6591 -20.6591 -20.6556 -20.6556 -20.6405 -20.6405 -20.6293 -20.6293 -12.4769 -12.4769 -12.4422 -12.4422 -12.4382 -12.4382 -12.4372 -12.4372 -9.9936 -9.9936 -9.9179 -9.9179 -9.8890 -9.8890 -9.8836 -9.8836 -7.8117 -7.8117 -7.7601 -7.7601 -7.7362 -7.7362 -7.6703 -7.6703 -7.6411 -7.6411 -7.6331 -7.6331 -7.6179 -7.6179 -7.5641 -7.5641 -7.5197 -7.5197 -7.4989 -7.4989 -7.4723 -7.4723 -7.4280 -7.4280 -4.1516 -4.1516 -4.1294 -4.1294 -4.1195 -4.1195 -4.0472 -4.0472 -3.9993 -3.9993 -3.9962 -3.9962 -3.9091 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-1.1595 -1.1595 -1.1515 -1.1515 -1.1072 -1.1072 -1.0929 -1.0929 -1.0408 -1.0408 -1.0254 -1.0254 -0.7484 -0.7484 -0.7295 -0.7295 -0.6921 -0.6921 -0.6851 -0.6851 -0.6771 -0.6771 -0.6574 -0.6574 -0.6294 -0.6294 -0.6216 -0.6216 -0.6022 -0.6022 -0.5780 -0.5780 -0.5684 -0.5684 -0.5269 -0.5269 6.7111 6.7111 6.9968 6.9968 7.1879 7.1879 7.2136 7.2136 7.5788 7.5788 7.6302 7.6302 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 0.9957 0.9957 0.9831 0.9831 0.7880 0.7880 0.6897 0.6897 0.5525 0.5525 0.2251 0.2251 0.0359 0.0359 0.0205 0.0205 0.0050 0.0050 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3906 0.0000 ( 14634 PWs) bands (ev): -27.5002 -27.5002 -27.5001 -27.5001 -27.4863 -27.4863 -27.4863 -27.4863 -21.2528 -21.2528 -21.2527 -21.2527 -21.2486 -21.2486 -21.2484 -21.2484 -21.1127 -21.1127 -21.1123 -21.1123 -21.0899 -21.0899 -21.0896 -21.0896 -20.6588 -20.6588 -20.6587 -20.6587 -20.6337 -20.6337 -20.6336 -20.6336 -12.4542 -12.4542 -12.4542 -12.4542 -12.4369 -12.4369 -12.4369 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7.1617 7.1617 7.1646 7.1646 7.6758 7.6759 7.6761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9983 0.9983 0.8180 0.8180 0.7251 0.7251 0.3867 0.3867 0.2342 0.2342 0.0227 0.0227 0.0119 0.0119 0.0004 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3906 0.2109 ( 14656 PWs) bands (ev): -27.4992 -27.4992 -27.4992 -27.4992 -27.4873 -27.4873 -27.4873 -27.4873 -21.2525 -21.2525 -21.2524 -21.2524 -21.2488 -21.2488 -21.2487 -21.2487 -21.1085 -21.1085 -21.1083 -21.1083 -21.0938 -21.0938 -21.0936 -21.0936 -20.6563 -20.6563 -20.6562 -20.6562 -20.6364 -20.6364 -20.6364 -20.6364 -12.4509 -12.4509 -12.4509 -12.4509 -12.4402 -12.4402 -12.4402 -12.4402 -9.9469 -9.9469 -9.9469 -9.9469 -9.9106 -9.9106 -9.9106 -9.9106 -7.7590 -7.7590 -7.7589 -7.7589 -7.7226 -7.7226 -7.7225 -7.7225 -7.6215 -7.6215 -7.6204 -7.6204 -7.5572 -7.5572 -7.5544 -7.5544 -7.5302 -7.5302 -7.5293 -7.5293 -7.4905 -7.4905 -7.4880 -7.4880 -4.1287 -4.1287 -4.1285 -4.1285 -4.0786 -4.0786 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PWs) bands (ev): -27.4998 -27.4998 -27.4940 -27.4940 -27.4912 -27.4912 -27.4864 -27.4864 -21.2578 -21.2578 -21.2549 -21.2549 -21.2533 -21.2533 -21.2512 -21.2512 -21.1136 -21.1136 -21.1068 -21.1068 -21.0935 -21.0935 -21.0869 -21.0869 -20.6561 -20.6561 -20.6532 -20.6532 -20.6404 -20.6404 -20.6333 -20.6333 -12.4614 -12.4614 -12.4432 -12.4432 -12.4404 -12.4404 -12.4396 -12.4396 -9.9590 -9.9590 -9.9054 -9.9054 -9.8736 -9.8736 -9.8593 -9.8593 -7.8216 -7.8216 -7.7761 -7.7761 -7.7266 -7.7266 -7.6753 -7.6753 -7.6286 -7.6286 -7.6106 -7.6106 -7.5987 -7.5987 -7.5609 -7.5609 -7.5434 -7.5434 -7.5011 -7.5011 -7.4769 -7.4769 -7.4288 -7.4288 -4.0929 -4.0929 -4.0804 -4.0804 -4.0584 -4.0584 -4.0390 -4.0390 -4.0049 -4.0049 -3.9738 -3.9738 -3.9173 -3.9173 -3.9146 -3.9146 -3.8849 -3.8849 -3.8677 -3.8677 -3.7200 -3.7200 -3.7028 -3.7028 -3.5915 -3.5915 -3.5838 -3.5838 -3.3395 -3.3395 -3.3199 -3.3199 -3.3073 -3.3073 -3.2860 -3.2860 -3.2692 -3.2692 -3.2558 -3.2558 -1.3300 -1.3300 -1.2957 -1.2957 -1.2737 -1.2737 -1.2681 -1.2681 -1.2371 -1.2371 -1.2274 -1.2274 -1.1862 -1.1862 -1.1666 -1.1666 -1.0949 -1.0949 -1.0888 -1.0888 -1.0782 -1.0782 -1.0716 -1.0716 -0.7315 -0.7315 -0.7154 -0.7154 -0.6645 -0.6645 -0.6626 -0.6626 -0.6535 -0.6535 -0.6306 -0.6306 -0.6243 -0.6243 -0.6209 -0.6209 -0.5591 -0.5591 -0.5453 -0.5453 -0.5414 -0.5414 -0.5217 -0.5217 6.7821 6.7821 7.1083 7.1083 7.1382 7.1382 7.1729 7.1729 7.5760 7.5760 7.6398 7.6399 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 0.9854 0.9854 0.9537 0.9537 0.3287 0.3287 0.2989 0.2989 0.1798 0.1798 0.0391 0.0391 0.0249 0.0249 0.0195 0.0195 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2109 ( 14655 PWs) bands (ev): -27.4977 -27.4977 -27.4934 -27.4934 -27.4921 -27.4921 -27.4883 -27.4883 -21.2571 -21.2571 -21.2557 -21.2557 -21.2527 -21.2527 -21.2517 -21.2517 -21.1086 -21.1086 -21.1018 -21.1018 -21.0985 -21.0985 -21.0918 -21.0918 -20.6525 -20.6525 -20.6481 -20.6481 -20.6446 -20.6446 -20.6382 -20.6382 -12.4562 -12.4562 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-0.5275 -0.5275 6.8985 6.8985 7.0770 7.0770 7.1450 7.1450 7.1838 7.1838 7.5827 7.5828 7.6074 7.6075 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 0.9893 0.9893 0.9784 0.9784 0.9408 0.9408 0.8091 0.8091 0.0213 0.0213 0.0074 0.0074 0.0048 0.0048 0.0021 0.0021 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1953-0.0000 ( 14631 PWs) bands (ev): -27.4991 -27.4991 -27.4953 -27.4953 -27.4900 -27.4900 -27.4869 -27.4869 -21.2578 -21.2578 -21.2550 -21.2550 -21.2542 -21.2542 -21.2520 -21.2520 -21.1122 -21.1122 -21.1075 -21.1075 -21.0921 -21.0921 -21.0875 -21.0875 -20.6560 -20.6560 -20.6540 -20.6540 -20.6391 -20.6391 -20.6342 -20.6342 -12.4541 -12.4541 -12.4415 -12.4415 -12.4390 -12.4390 -12.4380 -12.4380 -9.9646 -9.9646 -9.9282 -9.9282 -9.8724 -9.8724 -9.8635 -9.8635 -7.7976 -7.7976 -7.7670 -7.7670 -7.7232 -7.7232 -7.6799 -7.6799 -7.6223 -7.6223 -7.6142 -7.6142 -7.5966 -7.5966 -7.5608 -7.5608 -7.5421 -7.5421 -7.5114 -7.5114 -7.4763 -7.4763 -7.4420 -7.4420 -4.0940 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0.0000 k = 0.4000 0.1953 0.2109 ( 14668 PWs) bands (ev): -27.4971 -27.4971 -27.4943 -27.4943 -27.4913 -27.4913 -27.4888 -27.4888 -21.2570 -21.2570 -21.2555 -21.2555 -21.2538 -21.2538 -21.2526 -21.2526 -21.1073 -21.1073 -21.1027 -21.1027 -21.0967 -21.0967 -21.0923 -21.0923 -20.6523 -20.6523 -20.6497 -20.6497 -20.6428 -20.6428 -20.6388 -20.6388 -12.4504 -12.4504 -12.4433 -12.4433 -12.4400 -12.4400 -12.4387 -12.4387 -9.9450 -9.9450 -9.9110 -9.9110 -9.8988 -9.8988 -9.8749 -9.8749 -7.7815 -7.7815 -7.7501 -7.7501 -7.7383 -7.7383 -7.7006 -7.7006 -7.6027 -7.6027 -7.5891 -7.5891 -7.5760 -7.5760 -7.5569 -7.5569 -7.5523 -7.5523 -7.5196 -7.5196 -7.5012 -7.5012 -7.4742 -7.4742 -4.0908 -4.0908 -4.0725 -4.0725 -4.0443 -4.0443 -4.0298 -4.0298 -4.0072 -4.0072 -3.9891 -3.9891 -3.9495 -3.9495 -3.9408 -3.9408 -3.8076 -3.8076 -3.7704 -3.7704 -3.7268 -3.7268 -3.7015 -3.7015 -3.6089 -3.6089 -3.6009 -3.6009 -3.4628 -3.4628 -3.4153 -3.4153 -3.2663 -3.2663 -3.2513 -3.2513 -3.2109 -3.2109 -3.1998 -3.1998 -1.3463 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-0.5451 -0.5451 -0.5441 -0.5441 -0.5258 -0.5258 -0.5255 -0.5255 6.9018 6.9018 6.9019 6.9019 7.2092 7.2092 7.2104 7.2104 7.6447 7.6447 7.6459 7.6459 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 0.9998 0.9998 0.9998 0.9998 0.6042 0.6042 0.5771 0.5771 0.0260 0.0260 0.0172 0.0172 0.0009 0.0009 0.0007 0.0007 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3906 0.2109 ( 14680 PWs) bands (ev): -27.4958 -27.4958 -27.4958 -27.4958 -27.4899 -27.4899 -27.4899 -27.4899 -21.2562 -21.2562 -21.2561 -21.2561 -21.2543 -21.2543 -21.2541 -21.2541 -21.1048 -21.1048 -21.1046 -21.1046 -21.0941 -21.0941 -21.0939 -21.0939 -20.6516 -20.6516 -20.6515 -20.6515 -20.6405 -20.6405 -20.6404 -20.6404 -12.4415 -12.4415 -12.4415 -12.4415 -12.4386 -12.4386 -12.4386 -12.4386 -9.9378 -9.9378 -9.9378 -9.9378 -9.8928 -9.8928 -9.8928 -9.8928 -7.7483 -7.7483 -7.7481 -7.7481 -7.7204 -7.7204 -7.7201 -7.7201 -7.5943 -7.5943 -7.5936 -7.5936 -7.5672 -7.5672 -7.5646 -7.5646 -7.5426 -7.5426 -7.5362 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1953-0.2109 ( 14640 PWs) bands (ev): -27.5032 -27.5032 -27.4995 -27.4995 -27.4868 -27.4868 -27.4843 -27.4843 -21.2534 -21.2534 -21.2519 -21.2519 -21.2432 -21.2432 -21.2426 -21.2426 -21.1156 -21.1156 -21.1073 -21.1073 -21.0969 -21.0969 -21.0889 -21.0889 -20.6584 -20.6584 -20.6554 -20.6554 -20.6396 -20.6396 -20.6321 -20.6321 -12.4764 -12.4764 -12.4521 -12.4521 -12.4422 -12.4422 -12.4375 -12.4375 -9.9947 -9.9947 -9.9645 -9.9645 -9.8807 -9.8807 -9.8752 -9.8752 -7.8096 -7.8096 -7.7850 -7.7850 -7.7125 -7.7125 -7.6847 -7.6847 -7.6313 -7.6313 -7.6229 -7.6229 -7.6084 -7.6084 -7.5914 -7.5914 -7.5340 -7.5340 -7.4796 -7.4796 -7.4615 -7.4615 -7.4564 -7.4564 -4.1380 -4.1380 -4.1301 -4.1301 -4.1165 -4.1165 -4.0569 -4.0569 -3.9804 -3.9804 -3.9739 -3.9739 -3.9611 -3.9611 -3.9260 -3.9260 -3.7488 -3.7488 -3.6625 -3.6625 -3.6296 -3.6296 -3.6124 -3.6124 -3.5436 -3.5436 -3.5100 -3.5100 -3.4611 -3.4611 -3.4009 -3.4009 -3.2880 -3.2880 -3.2617 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-0.6574 -0.6294 -0.6294 -0.6216 -0.6216 -0.6022 -0.6022 -0.5781 -0.5781 -0.5684 -0.5684 -0.5269 -0.5269 6.7111 6.7111 6.9968 6.9968 7.1879 7.1879 7.2136 7.2136 7.5787 7.5788 7.6303 7.6303 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 0.9957 0.9957 0.9831 0.9831 0.7880 0.7880 0.6897 0.6897 0.5525 0.5525 0.2251 0.2251 0.0359 0.0359 0.0205 0.0205 0.0050 0.0050 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1953-0.2109 ( 14668 PWs) bands (ev): -27.4971 -27.4971 -27.4943 -27.4943 -27.4912 -27.4912 -27.4888 -27.4888 -21.2570 -21.2570 -21.2555 -21.2555 -21.2538 -21.2538 -21.2526 -21.2526 -21.1073 -21.1073 -21.1027 -21.1027 -21.0967 -21.0967 -21.0923 -21.0923 -20.6523 -20.6523 -20.6497 -20.6497 -20.6428 -20.6428 -20.6388 -20.6388 -12.4504 -12.4504 -12.4433 -12.4433 -12.4399 -12.4399 -12.4387 -12.4387 -9.9450 -9.9450 -9.9110 -9.9110 -9.8988 -9.8988 -9.8749 -9.8749 -7.7815 -7.7815 -7.7501 -7.7501 -7.7383 -7.7383 -7.7006 -7.7006 -7.6027 -7.6027 -7.5891 -7.5891 -7.5760 -7.5760 -7.5569 -7.5569 -7.5523 -7.5523 -7.5197 -7.5197 -7.5012 -7.5012 -7.4742 -7.4742 -4.0908 -4.0908 -4.0725 -4.0725 -4.0443 -4.0443 -4.0298 -4.0298 -4.0073 -4.0073 -3.9891 -3.9891 -3.9495 -3.9495 -3.9408 -3.9408 -3.8076 -3.8076 -3.7703 -3.7703 -3.7268 -3.7268 -3.7015 -3.7015 -3.6089 -3.6089 -3.6009 -3.6009 -3.4628 -3.4628 -3.4153 -3.4153 -3.2663 -3.2663 -3.2513 -3.2513 -3.2109 -3.2109 -3.1998 -3.1998 -1.3463 -1.3463 -1.3149 -1.3149 -1.2978 -1.2978 -1.2813 -1.2813 -1.2330 -1.2330 -1.2022 -1.2022 -1.1913 -1.1913 -1.1568 -1.1568 -1.1243 -1.1243 -1.1107 -1.1107 -1.0682 -1.0682 -1.0627 -1.0627 -0.7494 -0.7494 -0.7339 -0.7339 -0.6917 -0.6917 -0.6852 -0.6852 -0.6304 -0.6304 -0.6204 -0.6204 -0.6115 -0.6115 -0.5861 -0.5861 -0.5568 -0.5568 -0.5450 -0.5450 -0.5382 -0.5382 -0.5186 -0.5186 6.9196 6.9196 7.0814 7.0814 7.0995 7.0995 7.1771 7.1771 7.6353 7.6353 7.6453 7.6453 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 0.9960 0.9960 0.9877 0.9877 0.7840 0.7840 0.6912 0.6912 0.0383 0.0383 0.0188 0.0188 0.0099 0.0099 0.0015 0.0015 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6742 ev ! total energy = -733.55949622 Ry Harris-Foulkes estimate = -733.55949623 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -502.96999189 Ry hartree contribution = 306.73720680 Ry xc contribution = -183.39085001 Ry ewald contribution = -353.93184899 Ry smearing contrib. (-TS) = -0.00401213 Ry convergence has been achieved in 36 iterations Writing output data file NClO4.save init_run : 16.81s CPU 9.52s WALL ( 1 calls) electrons : 1127.83s CPU 794.87s WALL ( 1 calls) Called by init_run: wfcinit : 15.08s CPU 8.33s WALL ( 1 calls) potinit : 0.22s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 883.18s CPU 663.43s WALL ( 36 calls) sum_band : 224.79s CPU 119.32s WALL ( 36 calls) v_of_rho : 0.82s CPU 0.42s WALL ( 37 calls) v_h : 0.06s CPU 0.03s WALL ( 37 calls) v_xc : 0.76s CPU 0.39s WALL ( 37 calls) newd : 17.87s CPU 11.10s WALL ( 37 calls) mix_rho : 0.91s CPU 0.46s WALL ( 36 calls) Called by c_bands: init_us_2 : 5.30s CPU 2.72s WALL ( 1533 calls) cegterg : 832.29s CPU 636.62s WALL ( 756 calls) Called by sum_band: sum_band:bec : 19.95s CPU 10.13s WALL ( 756 calls) addusdens : 12.30s CPU 8.34s WALL ( 36 calls) Called by *egterg: h_psi : 515.38s CPU 347.22s WALL ( 2791 calls) s_psi : 62.46s CPU 49.79s WALL ( 2791 calls) g_psi : 0.86s CPU 0.91s WALL ( 2014 calls) cdiaghg : 129.90s CPU 129.43s WALL ( 2770 calls) cegterg:over : 33.34s CPU 33.18s WALL ( 2014 calls) cegterg:upda : 31.54s CPU 29.20s WALL ( 2014 calls) cegterg:last : 12.40s CPU 12.36s WALL ( 756 calls) cdiaghg:chol : 8.09s CPU 8.28s WALL ( 2770 calls) cdiaghg:inve : 5.93s CPU 6.08s WALL ( 2770 calls) cdiaghg:para : 11.72s CPU 11.41s WALL ( 5540 calls) Called by h_psi: h_psi:vloc : 372.14s CPU 244.98s WALL ( 2791 calls) h_psi:vnl : 138.61s CPU 98.98s WALL ( 2791 calls) add_vuspsi : 66.03s CPU 47.86s WALL ( 2791 calls) General routines calbec : 124.70s CPU 77.66s WALL ( 3547 calls) fft : 2.83s CPU 1.50s WALL ( 1131 calls) ffts : 0.44s CPU 0.22s WALL ( 292 calls) fftw : 458.39s CPU 285.35s WALL ( 1445868 calls) interpolate : 0.86s CPU 0.45s WALL ( 292 calls) Parallel routines fft_scatter : 188.13s CPU 124.33s WALL ( 1447291 calls) PWSCF : 19m14.06s CPU 13m46.62s WALL This run was terminated on: 0:43:51 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=