Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:54: 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 42 11 9385 2476 343 Max 104 43 13 9394 2509 350 Sum 7467 3093 821 676033 179911 24837 bravais-lattice index = 14 lattice parameter (alat) = 13.9934 a.u. unit-cell volume = 4719.0417 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 13.993421 celldm(2)= 1.150979 celldm(3)= 1.496286 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 1.150979 0.000000 ) a(3) = ( 0.000000 0.000000 1.496286 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.868826 -0.000000 ) b(3) = ( 0.000000 0.000000 0.668321 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Hg 12.00 200.59000 Hg( 1.00) Sr 10.00 87.62000 Sr( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2227738), wk = 0.0740741 k( 3) = ( 0.0000000 0.2896085 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2896085 0.2227738), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2227738), wk = 0.1481481 k( 7) = ( 0.3333333 0.2896085 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2896085 0.2227738), wk = 0.1481481 k( 9) = ( 0.0000000 0.2896085 -0.2227738), wk = 0.0740741 k( 10) = ( -0.3333333 0.2896085 -0.2227738), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 676033 G-vectors FFT dimensions: ( 96, 108, 135) Smooth grid: 179911 G-vectors FFT dimensions: ( 60, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.16 Mb ( 644, 220) NL pseudopotentials 2.67 Mb ( 322, 544) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9392) G-vector shells 0.04 Mb ( 4720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.65 Mb ( 644, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 3.65 Mb ( 544, 2, 220) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 183.96865, renormalised to 184.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 86.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.76E-05, avg # of iterations = 14.9 total cpu time spent up to now is 74.6 secs total energy = -1476.83221797 Ry Harris-Foulkes estimate = -1476.94411525 Ry estimated scf accuracy < 0.17679274 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 4.2 total cpu time spent up to now is 102.1 secs total energy = -1476.87640245 Ry Harris-Foulkes estimate = -1476.93514536 Ry estimated scf accuracy < 0.10562586 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 2.8 total cpu time spent up to now is 123.9 secs total energy = -1476.90174253 Ry Harris-Foulkes estimate = -1476.90423957 Ry estimated scf accuracy < 0.00599389 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 8.0 total cpu time spent up to now is 162.9 secs total energy = -1476.90460020 Ry Harris-Foulkes estimate = -1476.90473552 Ry estimated scf accuracy < 0.00082986 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 4.0 total cpu time spent up to now is 188.1 secs total energy = -1476.90487479 Ry Harris-Foulkes estimate = -1476.90495783 Ry estimated scf accuracy < 0.00018633 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 208.9 secs total energy = -1476.90492756 Ry Harris-Foulkes estimate = -1476.90493519 Ry estimated scf accuracy < 0.00001697 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 240.8 secs total energy = -1476.90493334 Ry Harris-Foulkes estimate = -1476.90494548 Ry estimated scf accuracy < 0.00004552 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 3.1 total cpu time spent up to now is 258.4 secs total energy = -1476.90493977 Ry Harris-Foulkes estimate = -1476.90494018 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 3.4 total cpu time spent up to now is 276.9 secs total energy = -1476.90494010 Ry Harris-Foulkes estimate = -1476.90494011 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 4.8 total cpu time spent up to now is 310.9 secs total energy = -1476.90494016 Ry Harris-Foulkes estimate = -1476.90494017 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 2.6 total cpu time spent up to now is 329.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22515 PWs) bands (ev): -31.2469 -31.2469 -31.2466 -31.2466 -31.2461 -31.2461 -31.2459 -31.2459 -14.0396 -14.0396 -14.0349 -14.0349 -14.0333 -14.0333 -14.0283 -14.0283 -12.9065 -12.9065 -12.9024 -12.9024 -12.8972 -12.8972 -12.8964 -12.8964 -12.8866 -12.8866 -12.8784 -12.8784 -12.8752 -12.8752 -12.8707 -12.8707 -3.2642 -3.2642 -3.2582 -3.2582 -3.2523 -3.2523 -3.2519 -3.2519 -3.0071 -3.0071 -3.0057 -3.0057 -2.9925 -2.9925 -2.9838 -2.9838 -2.8507 -2.8507 -2.8425 -2.8425 -2.8345 -2.8345 -2.8303 -2.8303 -2.7691 -2.7691 -2.7680 -2.7680 -2.7637 -2.7637 -2.7614 -2.7614 -2.1117 -2.1117 -2.1115 -2.1115 -2.1070 -2.1070 -2.1066 -2.1066 -2.0715 -2.0715 -2.0675 -2.0675 -2.0669 -2.0669 -2.0644 -2.0644 -1.4725 -1.4725 -1.4381 -1.4381 -1.4277 -1.4277 -1.4053 -1.4053 -1.2884 -1.2884 -1.2746 -1.2746 -1.2641 -1.2641 -1.2596 -1.2596 -1.0466 -1.0466 -1.0357 -1.0357 -1.0319 -1.0319 -1.0273 -1.0273 -0.9567 -0.9567 -0.9144 -0.9144 -0.9107 -0.9107 -0.8882 -0.8882 -0.8040 -0.8040 -0.7855 -0.7855 -0.7636 -0.7636 -0.7412 -0.7412 -0.6748 -0.6748 -0.6628 -0.6628 -0.6605 -0.6605 -0.6554 -0.6554 -0.6095 -0.6095 -0.3060 -0.3060 -0.2835 -0.2835 -0.2808 -0.2808 -0.2693 -0.2693 -0.2540 -0.2540 -0.2532 -0.2532 -0.2385 -0.2385 -0.2311 -0.2311 -0.2219 -0.2219 -0.2143 -0.2143 -0.1998 -0.1998 -0.1996 -0.1996 0.0234 0.0234 0.2215 0.2215 0.3452 0.3452 1.5867 1.5867 1.9434 1.9434 2.0413 2.0413 2.1974 2.1974 2.3506 2.3506 2.5679 2.5679 2.5810 2.5810 2.6823 2.6823 3.8391 3.8391 4.7680 4.7680 4.8826 4.8826 4.9918 4.9918 5.1649 5.1649 5.4113 5.4113 5.6654 5.6654 5.9876 5.9876 6.0900 6.0900 6.2599 6.2599 6.3093 6.3093 6.3801 6.3801 6.5144 6.5144 6.6760 6.6760 7.0302 7.0302 7.0733 7.0733 7.3396 7.3396 7.5470 7.5470 7.6269 7.6269 7.7070 7.7070 8.2551 8.2551 8.3988 8.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5097 0.5097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2228 ( 22496 PWs) bands (ev): -31.2469 -31.2469 -31.2467 -31.2467 -31.2461 -31.2461 -31.2459 -31.2459 -14.0389 -14.0389 -14.0370 -14.0370 -14.0312 -14.0312 -14.0291 -14.0291 -12.9056 -12.9056 -12.9037 -12.9037 -12.8970 -12.8970 -12.8966 -12.8966 -12.8848 -12.8848 -12.8810 -12.8810 -12.8733 -12.8733 -12.8714 -12.8714 -3.2628 -3.2628 -3.2598 -3.2598 -3.2521 -3.2521 -3.2519 -3.2519 -3.0070 -3.0070 -3.0064 -3.0064 -2.9901 -2.9901 -2.9858 -2.9858 -2.8490 -2.8490 -2.8451 -2.8451 -2.8329 -2.8329 -2.8310 -2.8310 -2.7683 -2.7683 -2.7674 -2.7674 -2.7638 -2.7638 -2.7624 -2.7624 -2.1113 -2.1113 -2.1099 -2.1099 -2.1084 -2.1084 -2.1071 -2.1071 -2.0706 -2.0706 -2.0690 -2.0690 -2.0658 -2.0658 -2.0649 -2.0649 -1.4622 -1.4622 -1.4464 -1.4464 -1.4202 -1.4202 -1.4098 -1.4098 -1.2835 -1.2835 -1.2743 -1.2743 -1.2666 -1.2666 -1.2617 -1.2617 -1.0428 -1.0428 -1.0377 -1.0377 -1.0295 -1.0295 -1.0274 -1.0274 -0.9495 -0.9495 -0.9319 -0.9319 -0.8980 -0.8980 -0.8904 -0.8904 -0.7995 -0.7995 -0.7905 -0.7905 -0.7545 -0.7545 -0.7448 -0.7448 -0.6628 -0.6628 -0.6609 -0.6609 -0.6541 -0.6541 -0.6530 -0.6530 -0.5523 -0.5523 -0.3375 -0.3375 -0.2956 -0.2956 -0.2800 -0.2800 -0.2683 -0.2683 -0.2584 -0.2584 -0.2514 -0.2514 -0.2483 -0.2483 -0.2398 -0.2398 -0.2298 -0.2298 -0.2103 -0.2103 -0.2070 -0.2070 -0.2020 -0.2020 -0.1658 -0.1658 0.3398 0.3398 0.3569 0.3569 1.7841 1.7841 1.9734 1.9734 2.0414 2.0414 2.1770 2.1770 2.2724 2.2724 2.4497 2.4497 2.6130 2.6130 2.6772 2.6772 3.9366 3.9366 4.3403 4.3403 4.8740 4.8740 5.2292 5.2292 5.3512 5.3512 5.6153 5.6153 5.6614 5.6614 5.8875 5.8875 6.0154 6.0154 6.1710 6.1710 6.3274 6.3274 6.3800 6.3800 6.4944 6.4944 6.7926 6.7926 6.9127 6.9127 7.0602 7.0602 7.1823 7.1823 7.3265 7.3265 7.7174 7.7174 7.9962 7.9962 8.1360 8.1360 8.2845 8.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.0000 ( 22462 PWs) bands (ev): -31.2469 -31.2469 -31.2467 -31.2467 -31.2461 -31.2461 -31.2459 -31.2459 -14.0384 -14.0384 -14.0361 -14.0361 -14.0321 -14.0321 -14.0296 -14.0296 -12.9054 -12.9054 -12.9034 -12.9034 -12.8968 -12.8968 -12.8964 -12.8964 -12.8845 -12.8845 -12.8804 -12.8804 -12.8743 -12.8743 -12.8720 -12.8720 -3.2612 -3.2612 -3.2563 -3.2563 -3.2555 -3.2555 -3.2529 -3.2529 -3.0045 -3.0045 -2.9990 -2.9990 -2.9967 -2.9967 -2.9886 -2.9886 -2.8472 -2.8472 -2.8397 -2.8397 -2.8386 -2.8386 -2.8328 -2.8328 -2.7686 -2.7686 -2.7679 -2.7679 -2.7642 -2.7642 -2.7628 -2.7628 -2.1120 -2.1120 -2.1114 -2.1114 -2.1072 -2.1072 -2.1068 -2.1068 -2.0710 -2.0710 -2.0695 -2.0695 -2.0655 -2.0655 -2.0646 -2.0646 -1.4576 -1.4576 -1.4384 -1.4384 -1.4252 -1.4252 -1.4094 -1.4094 -1.2846 -1.2846 -1.2773 -1.2773 -1.2641 -1.2641 -1.2620 -1.2620 -1.0401 -1.0401 -1.0355 -1.0355 -1.0318 -1.0318 -1.0291 -1.0291 -0.9455 -0.9455 -0.9231 -0.9231 -0.9064 -0.9064 -0.8945 -0.8945 -0.7885 -0.7885 -0.7766 -0.7766 -0.7603 -0.7603 -0.7527 -0.7527 -0.6609 -0.6609 -0.6580 -0.6580 -0.6571 -0.6571 -0.6552 -0.6552 -0.5102 -0.5102 -0.3252 -0.3252 -0.2814 -0.2814 -0.2787 -0.2787 -0.2665 -0.2665 -0.2526 -0.2526 -0.2464 -0.2464 -0.2431 -0.2431 -0.2316 -0.2316 -0.2244 -0.2244 -0.2096 -0.2096 -0.2015 -0.2015 -0.1934 -0.1934 -0.0062 -0.0062 0.1183 0.1183 0.2709 0.2709 1.5639 1.5639 1.7846 1.7846 2.0600 2.0600 2.2751 2.2751 2.2938 2.2938 2.4586 2.4586 2.6020 2.6020 2.6573 2.6573 4.4514 4.4514 4.6976 4.6976 4.7418 4.7418 5.2312 5.2312 5.4468 5.4468 5.6208 5.6208 5.7136 5.7136 5.8221 5.8221 5.9119 5.9119 6.0648 6.0648 6.2560 6.2560 6.4555 6.4555 6.6203 6.6203 6.8609 6.8609 6.8914 6.8914 7.2443 7.2443 7.3211 7.3211 7.5166 7.5166 7.7119 7.7119 7.7662 7.7662 7.8451 7.8451 8.0827 8.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896 0.2228 ( 22480 PWs) bands (ev): -31.2468 -31.2468 -31.2467 -31.2467 -31.2461 -31.2461 -31.2460 -31.2460 -14.0380 -14.0380 -14.0368 -14.0368 -14.0313 -14.0313 -14.0300 -14.0300 -12.9050 -12.9050 -12.9040 -12.9040 -12.8967 -12.8967 -12.8965 -12.8965 -12.8836 -12.8836 -12.8817 -12.8817 -12.8735 -12.8735 -12.8724 -12.8724 -3.2601 -3.2601 -3.2578 -3.2578 -3.2546 -3.2546 -3.2534 -3.2534 -3.0036 -3.0036 -3.0012 -3.0012 -2.9939 -2.9939 -2.9902 -2.9902 -2.8459 -2.8459 -2.8428 -2.8428 -2.8358 -2.8358 -2.8336 -2.8336 -2.7678 -2.7678 -2.7672 -2.7672 -2.7647 -2.7647 -2.7637 -2.7637 -2.1111 -2.1111 -2.1104 -2.1104 -2.1082 -2.1082 -2.1075 -2.1075 -2.0704 -2.0704 -2.0696 -2.0696 -2.0656 -2.0656 -2.0651 -2.0651 -1.4519 -1.4519 -1.4427 -1.4427 -1.4206 -1.4206 -1.4129 -1.4129 -1.2801 -1.2801 -1.2744 -1.2744 -1.2682 -1.2682 -1.2648 -1.2648 -1.0388 -1.0388 -1.0365 -1.0365 -1.0304 -1.0304 -1.0292 -1.0292 -0.9408 -0.9408 -0.9301 -0.9301 -0.9021 -0.9021 -0.8967 -0.8967 -0.7855 -0.7855 -0.7793 -0.7793 -0.7589 -0.7589 -0.7548 -0.7548 -0.6603 -0.6603 -0.6585 -0.6585 -0.6551 -0.6551 -0.6530 -0.6530 -0.4362 -0.4362 -0.3105 -0.3105 -0.2908 -0.2908 -0.2770 -0.2770 -0.2699 -0.2699 -0.2607 -0.2607 -0.2515 -0.2515 -0.2446 -0.2446 -0.2356 -0.2356 -0.2206 -0.2206 -0.2148 -0.2148 -0.2079 -0.2079 -0.1882 -0.1882 -0.1119 -0.1119 0.1231 0.1231 0.2268 0.2268 1.7077 1.7077 1.8130 1.8130 2.1006 2.1006 2.2200 2.2200 2.3436 2.3436 2.4988 2.4988 2.5129 2.5129 2.6147 2.6147 4.4293 4.4293 4.6676 4.6676 4.8526 4.8526 5.1162 5.1162 5.2234 5.2234 5.4368 5.4368 5.8721 5.8721 5.9531 5.9531 6.0607 6.0607 6.1999 6.1999 6.3687 6.3687 6.4363 6.4363 6.6263 6.6263 6.7664 6.7664 6.9191 6.9191 6.9561 6.9561 7.3165 7.3165 7.4400 7.4400 7.4845 7.4845 7.6144 7.6144 7.9219 7.9219 8.0763 8.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1375 0.1375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 22457 PWs) bands (ev): -31.2467 -31.2467 -31.2465 -31.2465 -31.2463 -31.2463 -31.2461 -31.2461 -14.0370 -14.0370 -14.0347 -14.0347 -14.0335 -14.0335 -14.0309 -14.0309 -12.9034 -12.9034 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-0.2450 -0.2395 -0.2395 -0.2259 -0.2259 -0.2179 -0.2179 -0.2097 -0.2097 -0.2021 -0.2021 -0.1982 -0.1982 0.2287 0.2287 0.2438 0.2438 0.3676 0.3676 1.0108 1.0108 1.3994 1.3994 1.5472 1.5472 1.8104 1.8104 2.1436 2.1436 2.2073 2.2073 3.3296 3.3296 3.4781 3.4781 4.3547 4.3547 4.9442 4.9442 5.1920 5.1920 5.2876 5.2876 5.4313 5.4313 5.4879 5.4879 5.8508 5.8508 5.9539 5.9539 6.0223 6.0223 6.1325 6.1325 6.2043 6.2043 6.3398 6.3398 6.4351 6.4351 6.7945 6.7945 7.0082 7.0082 7.3044 7.3044 7.3840 7.3840 7.5178 7.5178 7.5519 7.5519 7.7872 7.7872 7.9680 7.9680 8.1370 8.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1926 0.1926 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2228 ( 22460 PWs) bands (ev): -31.2467 -31.2467 -31.2465 -31.2465 -31.2462 -31.2462 -31.2462 -31.2462 -14.0369 -14.0369 -14.0351 -14.0351 -14.0330 -14.0330 -14.0312 -14.0312 -12.9037 -12.9037 -12.9027 -12.9027 -12.8998 -12.8998 -12.8985 -12.8985 -12.8807 -12.8807 -12.8787 -12.8787 -12.8766 -12.8766 -12.8726 -12.8726 -3.2459 -3.2459 -3.2386 -3.2386 -3.2357 -3.2357 -3.2349 -3.2349 -3.0028 -3.0028 -2.9944 -2.9944 -2.9901 -2.9901 -2.9830 -2.9830 -2.8431 -2.8431 -2.8400 -2.8400 -2.8358 -2.8358 -2.8300 -2.8300 -2.7708 -2.7708 -2.7662 -2.7662 -2.7636 -2.7636 -2.7625 -2.7625 -2.1081 -2.1081 -2.1067 -2.1067 -2.1052 -2.1052 -2.1034 -2.1034 -2.0697 -2.0697 -2.0690 -2.0690 -2.0669 -2.0669 -2.0654 -2.0654 -1.4422 -1.4422 -1.4343 -1.4343 -1.4274 -1.4274 -1.4070 -1.4070 -1.2811 -1.2811 -1.2716 -1.2716 -1.2658 -1.2658 -1.2511 -1.2511 -1.0326 -1.0326 -1.0290 -1.0290 -1.0260 -1.0260 -1.0212 -1.0212 -0.9449 -0.9449 -0.9303 -0.9303 -0.9138 -0.9138 -0.9103 -0.9103 -0.8058 -0.8058 -0.7941 -0.7941 -0.7843 -0.7843 -0.7655 -0.7655 -0.6860 -0.6860 -0.6725 -0.6725 -0.6638 -0.6638 -0.6600 -0.6600 -0.4077 -0.4077 -0.3382 -0.3382 -0.3222 -0.3222 -0.2963 -0.2963 -0.2666 -0.2666 -0.2590 -0.2590 -0.2466 -0.2466 -0.2437 -0.2437 -0.2251 -0.2251 -0.2220 -0.2220 -0.2134 -0.2134 -0.2048 -0.2048 -0.1622 -0.1622 0.0309 0.0309 0.2900 0.2900 0.3837 0.3837 1.1135 1.1135 1.4131 1.4131 1.4368 1.4368 1.5257 1.5257 2.5119 2.5119 2.6223 2.6223 3.0806 3.0806 3.1808 3.1808 4.4716 4.4716 4.8389 4.8389 5.1276 5.1276 5.3028 5.3028 5.4993 5.4993 5.6109 5.6109 5.7883 5.7883 5.8584 5.8584 5.9803 5.9803 6.1208 6.1208 6.2523 6.2523 6.3118 6.3118 6.6866 6.6866 6.7666 6.7666 6.8909 6.8909 7.1662 7.1662 7.4224 7.4224 7.5190 7.5190 7.6236 7.6236 7.7775 7.7775 8.0179 8.0179 8.1076 8.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.0000 ( 22459 PWs) bands (ev): -31.2466 -31.2466 -31.2465 -31.2465 -31.2463 -31.2463 -31.2462 -31.2462 -14.0370 -14.0370 -14.0345 -14.0345 -14.0336 -14.0336 -14.0310 -14.0310 -12.9035 -12.9035 -12.9032 -12.9032 -12.8996 -12.8996 -12.8984 -12.8984 -12.8814 -12.8814 -12.8776 -12.8776 -12.8770 -12.8770 -12.8726 -12.8726 -3.2448 -3.2448 -3.2414 -3.2414 -3.2347 -3.2347 -3.2342 -3.2342 -3.0010 -3.0010 -2.9953 -2.9953 -2.9904 -2.9904 -2.9841 -2.9841 -2.8430 -2.8430 -2.8396 -2.8396 -2.8344 -2.8344 -2.8318 -2.8318 -2.7716 -2.7716 -2.7694 -2.7694 -2.7623 -2.7623 -2.7606 -2.7606 -2.1080 -2.1080 -2.1070 -2.1070 -2.1049 -2.1049 -2.1038 -2.1038 -2.0706 -2.0706 -2.0693 -2.0693 -2.0662 -2.0662 -2.0655 -2.0655 -1.4421 -1.4421 -1.4325 -1.4325 -1.4243 -1.4243 -1.4128 -1.4128 -1.2808 -1.2808 -1.2735 -1.2735 -1.2612 -1.2612 -1.2543 -1.2543 -1.0350 -1.0350 -1.0309 -1.0309 -1.0251 -1.0251 -1.0181 -1.0181 -0.9444 -0.9444 -0.9283 -0.9283 -0.9152 -0.9152 -0.9072 -0.9072 -0.8042 -0.8042 -0.7894 -0.7894 -0.7826 -0.7826 -0.7717 -0.7717 -0.6861 -0.6861 -0.6714 -0.6714 -0.6642 -0.6642 -0.6592 -0.6592 -0.3690 -0.3690 -0.3355 -0.3355 -0.3256 -0.3256 -0.2918 -0.2918 -0.2707 -0.2707 -0.2578 -0.2578 -0.2446 -0.2446 -0.2404 -0.2404 -0.2253 -0.2253 -0.2175 -0.2175 -0.2072 -0.2072 -0.1998 -0.1998 -0.1557 -0.1557 0.1084 0.1084 0.2977 0.2977 0.3644 0.3644 0.9580 0.9580 1.1876 1.1876 1.6379 1.6379 1.7898 1.7898 2.1111 2.1111 2.1288 2.1288 3.3532 3.3532 3.4083 3.4083 4.5330 4.5330 4.6637 4.6637 5.2692 5.2692 5.5722 5.5722 5.6399 5.6399 5.7886 5.7886 5.9152 5.9152 6.0054 6.0054 6.1517 6.1517 6.2851 6.2851 6.3316 6.3316 6.4858 6.4858 6.6050 6.6050 6.7720 6.7720 6.8632 6.8632 7.1432 7.1432 7.2045 7.2045 7.4671 7.4671 7.6644 7.6644 7.8095 7.8095 7.8977 7.8977 7.9805 7.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896 0.2228 ( 22479 PWs) bands (ev): -31.2466 -31.2466 -31.2466 -31.2466 -31.2462 -31.2462 -31.2462 -31.2462 -14.0367 -14.0367 -14.0354 -14.0354 -14.0327 -14.0327 -14.0314 -14.0314 -12.9035 -12.9035 -12.9030 -12.9030 -12.8995 -12.8995 -12.8989 -12.8989 -12.8809 -12.8809 -12.8792 -12.8792 -12.8755 -12.8755 -12.8729 -12.8729 -3.2448 -3.2448 -3.2415 -3.2415 -3.2346 -3.2346 -3.2343 -3.2343 -3.0003 -3.0003 -2.9956 -2.9956 -2.9896 -2.9896 -2.9854 -2.9854 -2.8415 -2.8415 -2.8395 -2.8395 -2.8355 -2.8355 -2.8322 -2.8322 -2.7711 -2.7711 -2.7689 -2.7689 -2.7628 -2.7628 -2.7612 -2.7612 -2.1080 -2.1080 -2.1072 -2.1072 -2.1048 -2.1048 -2.1039 -2.1039 -2.0700 -2.0700 -2.0693 -2.0693 -2.0666 -2.0666 -2.0658 -2.0658 -1.4400 -1.4400 -1.4338 -1.4338 -1.4243 -1.4243 -1.4133 -1.4133 -1.2790 -1.2790 -1.2736 -1.2736 -1.2624 -1.2624 -1.2546 -1.2546 -1.0325 -1.0325 -1.0298 -1.0298 -1.0252 -1.0252 -1.0209 -1.0209 -0.9400 -0.9400 -0.9315 -0.9315 -0.9142 -0.9142 -0.9098 -0.9098 -0.8014 -0.8014 -0.7922 -0.7922 -0.7830 -0.7830 -0.7723 -0.7723 -0.6826 -0.6826 -0.6735 -0.6735 -0.6646 -0.6646 -0.6612 -0.6612 -0.3562 -0.3562 -0.3316 -0.3316 -0.3121 -0.3121 -0.2952 -0.2952 -0.2650 -0.2650 -0.2594 -0.2594 -0.2470 -0.2470 -0.2444 -0.2444 -0.2249 -0.2249 -0.2202 -0.2202 -0.2115 -0.2115 -0.2064 -0.2064 -0.0859 -0.0859 0.0963 0.0963 0.2196 0.2196 0.3258 0.3258 1.0666 1.0666 1.2527 1.2527 1.4099 1.4099 1.4660 1.4660 2.4961 2.4961 2.5779 2.5779 3.1228 3.1228 3.1773 3.1773 4.6924 4.6924 4.8089 4.8089 5.1942 5.1942 5.4158 5.4158 5.6025 5.6025 5.7657 5.7657 5.7959 5.7959 5.8924 5.8924 5.9868 5.9868 6.1464 6.1464 6.3393 6.3393 6.4872 6.4872 6.7564 6.7564 6.8752 6.8752 7.0625 7.0625 7.1889 7.1889 7.3308 7.3308 7.4343 7.4343 7.6871 7.6871 7.7268 7.7268 7.9091 7.9091 7.9885 7.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4279 0.4279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.2228 ( 22480 PWs) bands (ev): -31.2468 -31.2468 -31.2467 -31.2467 -31.2461 -31.2461 -31.2460 -31.2460 -14.0380 -14.0380 -14.0368 -14.0368 -14.0312 -14.0312 -14.0301 -14.0301 -12.9050 -12.9050 -12.9040 -12.9040 -12.8967 -12.8967 -12.8965 -12.8965 -12.8837 -12.8837 -12.8817 -12.8817 -12.8735 -12.8735 -12.8724 -12.8724 -3.2601 -3.2601 -3.2578 -3.2578 -3.2546 -3.2546 -3.2534 -3.2534 -3.0036 -3.0036 -3.0012 -3.0012 -2.9939 -2.9939 -2.9902 -2.9902 -2.8459 -2.8459 -2.8428 -2.8428 -2.8358 -2.8358 -2.8336 -2.8336 -2.7678 -2.7678 -2.7672 -2.7672 -2.7647 -2.7647 -2.7637 -2.7637 -2.1111 -2.1111 -2.1104 -2.1104 -2.1082 -2.1082 -2.1075 -2.1075 -2.0704 -2.0704 -2.0696 -2.0696 -2.0656 -2.0656 -2.0651 -2.0651 -1.4519 -1.4519 -1.4427 -1.4427 -1.4206 -1.4206 -1.4129 -1.4129 -1.2801 -1.2801 -1.2744 -1.2744 -1.2682 -1.2682 -1.2648 -1.2648 -1.0388 -1.0388 -1.0365 -1.0365 -1.0304 -1.0304 -1.0292 -1.0292 -0.9408 -0.9408 -0.9301 -0.9301 -0.9021 -0.9021 -0.8966 -0.8966 -0.7855 -0.7855 -0.7793 -0.7793 -0.7589 -0.7589 -0.7548 -0.7548 -0.6604 -0.6604 -0.6584 -0.6584 -0.6551 -0.6551 -0.6530 -0.6530 -0.4362 -0.4362 -0.3105 -0.3105 -0.2907 -0.2907 -0.2770 -0.2770 -0.2699 -0.2699 -0.2607 -0.2607 -0.2515 -0.2515 -0.2446 -0.2446 -0.2356 -0.2356 -0.2206 -0.2206 -0.2148 -0.2148 -0.2079 -0.2079 -0.1882 -0.1882 -0.1119 -0.1119 0.1230 0.1230 0.2269 0.2269 1.7077 1.7077 1.8129 1.8129 2.1006 2.1006 2.2200 2.2200 2.3436 2.3436 2.4989 2.4989 2.5128 2.5128 2.6147 2.6147 4.4293 4.4293 4.6676 4.6676 4.8526 4.8526 5.1162 5.1162 5.2234 5.2234 5.4368 5.4368 5.8721 5.8721 5.9531 5.9531 6.0607 6.0607 6.1999 6.1999 6.3687 6.3687 6.4363 6.4363 6.6263 6.6263 6.7664 6.7664 6.9191 6.9191 6.9561 6.9561 7.3165 7.3165 7.4400 7.4400 7.4845 7.4845 7.6144 7.6144 7.9219 7.9219 8.0763 8.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1375 0.1375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.2228 ( 22479 PWs) bands (ev): -31.2466 -31.2466 -31.2465 -31.2465 -31.2462 -31.2462 -31.2462 -31.2462 -14.0367 -14.0367 -14.0354 -14.0354 -14.0327 -14.0327 -14.0314 -14.0314 -12.9035 -12.9035 -12.9030 -12.9030 -12.8995 -12.8995 -12.8988 -12.8988 -12.8809 -12.8809 -12.8792 -12.8792 -12.8755 -12.8755 -12.8729 -12.8729 -3.2448 -3.2448 -3.2415 -3.2415 -3.2346 -3.2346 -3.2343 -3.2343 -3.0003 -3.0003 -2.9956 -2.9956 -2.9896 -2.9896 -2.9854 -2.9854 -2.8415 -2.8415 -2.8395 -2.8395 -2.8355 -2.8355 -2.8322 -2.8322 -2.7711 -2.7711 -2.7689 -2.7689 -2.7628 -2.7628 -2.7612 -2.7612 -2.1080 -2.1080 -2.1072 -2.1072 -2.1048 -2.1048 -2.1039 -2.1039 -2.0700 -2.0700 -2.0693 -2.0693 -2.0666 -2.0666 -2.0658 -2.0658 -1.4400 -1.4400 -1.4338 -1.4338 -1.4243 -1.4243 -1.4133 -1.4133 -1.2790 -1.2790 -1.2736 -1.2736 -1.2624 -1.2624 -1.2546 -1.2546 -1.0325 -1.0325 -1.0298 -1.0298 -1.0252 -1.0252 -1.0209 -1.0209 -0.9400 -0.9400 -0.9314 -0.9314 -0.9142 -0.9142 -0.9098 -0.9098 -0.8014 -0.8014 -0.7922 -0.7922 -0.7830 -0.7830 -0.7723 -0.7723 -0.6826 -0.6826 -0.6734 -0.6734 -0.6646 -0.6646 -0.6612 -0.6612 -0.3562 -0.3562 -0.3316 -0.3316 -0.3121 -0.3121 -0.2952 -0.2952 -0.2650 -0.2650 -0.2594 -0.2594 -0.2470 -0.2470 -0.2444 -0.2444 -0.2249 -0.2249 -0.2203 -0.2203 -0.2115 -0.2115 -0.2064 -0.2064 -0.0859 -0.0859 0.0963 0.0963 0.2196 0.2196 0.3258 0.3258 1.0666 1.0666 1.2527 1.2527 1.4099 1.4099 1.4660 1.4660 2.4961 2.4961 2.5779 2.5779 3.1228 3.1228 3.1773 3.1773 4.6924 4.6924 4.8089 4.8089 5.1942 5.1942 5.4158 5.4158 5.6025 5.6025 5.7657 5.7657 5.7959 5.7959 5.8924 5.8924 5.9868 5.9868 6.1464 6.1464 6.3393 6.3393 6.4872 6.4872 6.7564 6.7564 6.8752 6.8752 7.0625 7.0625 7.1889 7.1889 7.3308 7.3308 7.4343 7.4343 7.6871 7.6871 7.7268 7.7268 7.9091 7.9091 7.9885 7.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4280 0.4280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.4118 ev ! total energy = -1476.90494016 Ry Harris-Foulkes estimate = -1476.90494016 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -509.51410551 Ry hartree contribution = 365.02158506 Ry xc contribution = -455.95223066 Ry ewald contribution = -876.45948625 Ry smearing contrib. (-TS) = -0.00070280 Ry convergence has been achieved in 11 iterations Writing output data file SrHg3.save init_run : 8.29s CPU 8.58s WALL ( 1 calls) electrons : 311.58s CPU 318.42s WALL ( 1 calls) Called by init_run: wfcinit : 6.96s CPU 7.03s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 276.64s CPU 279.33s WALL ( 12 calls) sum_band : 30.60s CPU 32.79s WALL ( 12 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.23s CPU 0.24s WALL ( 12 calls) newd : 4.00s CPU 6.09s WALL ( 12 calls) mix_rho : 0.18s CPU 0.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.38s WALL ( 250 calls) cegterg : 268.68s CPU 271.28s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.61s WALL ( 120 calls) addusdens : 2.69s CPU 4.63s WALL ( 12 calls) Called by *egterg: h_psi : 150.22s CPU 151.70s WALL ( 738 calls) s_psi : 21.50s CPU 21.52s WALL ( 738 calls) g_psi : 0.26s CPU 0.23s WALL ( 608 calls) cdiaghg : 66.72s CPU 66.99s WALL ( 718 calls) cegterg:over : 14.38s CPU 14.37s WALL ( 608 calls) cegterg:upda : 10.45s CPU 10.45s WALL ( 608 calls) cegterg:last : 5.18s CPU 5.17s WALL ( 140 calls) cdiaghg:chol : 3.29s CPU 3.32s WALL ( 718 calls) cdiaghg:inve : 2.75s CPU 2.75s WALL ( 718 calls) cdiaghg:para : 5.48s CPU 5.54s WALL ( 1436 calls) Called by h_psi: h_psi:vloc : 119.15s CPU 120.49s WALL ( 738 calls) h_psi:vnl : 30.54s CPU 30.68s WALL ( 738 calls) add_vuspsi : 15.78s CPU 15.94s WALL ( 738 calls) General routines calbec : 19.41s CPU 19.36s WALL ( 858 calls) fft : 0.89s CPU 0.89s WALL ( 366 calls) ffts : 0.10s CPU 0.08s WALL ( 96 calls) fftw : 131.12s CPU 132.49s WALL ( 388816 calls) interpolate : 0.27s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 78.04s CPU 78.73s WALL ( 389278 calls) PWSCF : 5m30.35s CPU 5m40.59s WALL This run was terminated on: 22:59:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=