Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 0:37 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 48 13 3251 1759 263 Max 74 49 14 3254 1779 268 Sum 2635 1759 499 117073 63817 9587 bravais-lattice index = 14 lattice parameter (alat) = 10.8506 a.u. unit-cell volume = 1188.7633 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 54.0000 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)= 10.850618 celldm(2)= 1.000000 celldm(3)= 1.074488 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 1.074488 ) 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 0.930676 ) 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Re 15.00 186.20700 Re( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2326691), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4653381), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2326691), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4653381), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2326691), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4653381), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2326691), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4653381), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2326691), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4653381), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2326691), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2326691), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2326691), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2326691), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 117073 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 63817 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 458, 108) NL pseudopotentials 0.75 Mb ( 229, 214) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3253) G-vector shells 0.01 Mb ( 1511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 458, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.71 Mb ( 214, 2, 108) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.99594, renormalised to 90.00000 Starting wfc are 122 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 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 12.5 secs total energy = -761.35856041 Ry Harris-Foulkes estimate = -765.57858602 Ry estimated scf accuracy < 5.34041752 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 4.0 total cpu time spent up to now is 23.5 secs total energy = -760.08517127 Ry Harris-Foulkes estimate = -769.53364087 Ry estimated scf accuracy < 27.02243331 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 4.0 total cpu time spent up to now is 32.4 secs total energy = -764.36658624 Ry Harris-Foulkes estimate = -764.83902672 Ry estimated scf accuracy < 1.35653867 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 1.5 total cpu time spent up to now is 38.0 secs total energy = -764.50493095 Ry Harris-Foulkes estimate = -764.53910240 Ry estimated scf accuracy < 0.11082115 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 4.4 total cpu time spent up to now is 50.2 secs total energy = -764.57660666 Ry Harris-Foulkes estimate = -764.58886111 Ry estimated scf accuracy < 0.03211287 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.9 total cpu time spent up to now is 56.4 secs total energy = -764.58104591 Ry Harris-Foulkes estimate = -764.58159066 Ry estimated scf accuracy < 0.00145600 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 4.4 total cpu time spent up to now is 67.5 secs total energy = -764.58220819 Ry Harris-Foulkes estimate = -764.58237592 Ry estimated scf accuracy < 0.00050869 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 73.5 secs total energy = -764.58220752 Ry Harris-Foulkes estimate = -764.58226823 Ry estimated scf accuracy < 0.00015417 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.1 total cpu time spent up to now is 81.8 secs total energy = -764.58224413 Ry Harris-Foulkes estimate = -764.58224830 Ry estimated scf accuracy < 0.00000887 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.2 secs total energy = -764.58224591 Ry Harris-Foulkes estimate = -764.58224620 Ry estimated scf accuracy < 0.00000102 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 96.3 secs total energy = -764.58224591 Ry Harris-Foulkes estimate = -764.58224609 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 3.2 total cpu time spent up to now is 103.0 secs total energy = -764.58224601 Ry Harris-Foulkes estimate = -764.58224601 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.1 total cpu time spent up to now is 112.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7971 PWs) bands (ev): -77.2286 -77.2286 -77.2283 -77.2283 -47.3045 -47.3045 -47.3041 -47.3041 -36.7871 -36.7871 -36.7845 -36.7845 -36.4835 -36.4835 -36.4820 -36.4820 -14.6016 -14.6016 -14.2162 -14.2162 -13.8225 -13.8225 -13.7718 -13.7718 -13.4025 -13.4025 -13.3889 -13.3889 -13.3627 -13.3627 -13.2682 -13.2682 -2.7080 -2.7080 -2.4799 -2.4799 -2.4268 -2.4268 -1.8632 -1.8632 -1.7550 -1.7550 -1.6692 -1.6692 -1.6476 -1.6476 -1.2202 -1.2202 -1.2017 -1.2017 -1.1879 -1.1879 -1.0296 -1.0296 -0.7327 -0.7327 -0.5245 -0.5245 -0.4637 -0.4637 -0.3621 -0.3621 0.1321 0.1321 0.2966 0.2966 0.9725 0.9725 1.2759 1.2759 1.6541 1.6541 1.7164 1.7164 2.0154 2.0154 2.0607 2.0607 2.2378 2.2378 2.2925 2.2925 2.3999 2.3999 2.8169 2.8169 2.8631 2.8631 2.8781 2.8781 7.3231 7.3231 7.4782 7.4782 7.6525 7.6525 7.7545 7.7545 8.4449 8.4449 9.5957 9.5957 9.7184 9.7184 9.7677 9.7677 9.9435 9.9435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327 ( 7989 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3046 -47.3046 -47.3040 -47.3040 -36.7871 -36.7871 -36.7846 -36.7846 -36.4835 -36.4835 -36.4820 -36.4820 -14.5481 -14.5481 -14.2720 -14.2720 -13.8657 -13.8657 -13.7514 -13.7514 -13.4020 -13.4020 -13.3903 -13.3903 -13.3353 -13.3353 -13.2688 -13.2688 -2.6496 -2.6496 -2.4302 -2.4302 -2.3783 -2.3783 -1.9544 -1.9544 -1.8672 -1.8672 -1.7379 -1.7379 -1.7363 -1.7363 -1.4072 -1.4072 -1.1297 -1.1297 -1.1189 -1.1189 -0.9711 -0.9711 -0.6423 -0.6423 -0.4728 -0.4728 -0.4503 -0.4503 -0.3316 -0.3316 0.2381 0.2381 0.3218 0.3218 0.8216 0.8216 1.0653 1.0653 1.6303 1.6303 1.8859 1.8859 2.0872 2.0872 2.1244 2.1244 2.2487 2.2487 2.3186 2.3186 2.4099 2.4099 2.7753 2.7753 2.8490 2.8490 2.8504 2.8504 7.3331 7.3331 7.4611 7.4611 7.6606 7.6606 7.7989 7.7989 8.6063 8.6063 9.6265 9.6265 9.8275 9.8275 9.8644 9.8644 9.9278 9.9278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4653 ( 7984 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3046 -47.3046 -47.3040 -47.3040 -36.7868 -36.7868 -36.7848 -36.7848 -36.4835 -36.4835 -36.4821 -36.4821 -14.4219 -14.4219 -14.4035 -14.4035 -13.8894 -13.8894 -13.7453 -13.7453 -13.4015 -13.4015 -13.3891 -13.3891 -13.3125 -13.3125 -13.2694 -13.2694 -2.5762 -2.5762 -2.3623 -2.3623 -2.3069 -2.3069 -2.0625 -2.0625 -1.9684 -1.9684 -1.8180 -1.8180 -1.8163 -1.8163 -1.5614 -1.5614 -1.1183 -1.1183 -1.0460 -1.0460 -0.9034 -0.9034 -0.5804 -0.5804 -0.4819 -0.4819 -0.4016 -0.4016 -0.2730 -0.2730 0.4062 0.4062 0.4873 0.4873 0.6003 0.6003 0.7374 0.7374 1.6618 1.6618 1.9913 1.9913 2.1684 2.1684 2.1862 2.1862 2.2559 2.2559 2.3385 2.3385 2.4258 2.4258 2.7208 2.7208 2.8181 2.8181 2.8357 2.8357 7.3431 7.3431 7.4489 7.4489 7.6683 7.6683 7.8396 7.8396 8.8923 8.8923 9.6812 9.6812 9.6933 9.6933 9.8470 9.8470 9.9294 9.9294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7982 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3045 -47.3045 -47.3041 -47.3041 -36.7870 -36.7870 -36.7847 -36.7847 -36.4834 -36.4834 -36.4821 -36.4821 -14.5523 -14.5523 -14.2363 -14.2363 -13.8529 -13.8529 -13.7498 -13.7498 -13.4585 -13.4585 -13.3881 -13.3881 -13.3199 -13.3199 -13.2773 -13.2773 -2.7317 -2.7317 -2.4357 -2.4357 -2.3639 -2.3639 -2.0510 -2.0510 -1.9051 -1.9051 -1.7006 -1.7006 -1.6029 -1.6029 -1.3767 -1.3767 -1.2488 -1.2488 -1.1558 -1.1558 -0.9473 -0.9473 -0.6999 -0.6999 -0.5371 -0.5371 -0.4303 -0.4303 -0.2879 -0.2879 0.2428 0.2428 0.5863 0.5863 0.9427 0.9427 1.1695 1.1695 1.6906 1.6906 1.7830 1.7830 2.0826 2.0826 2.1363 2.1363 2.2073 2.2073 2.2652 2.2652 2.4281 2.4281 2.7293 2.7293 2.7702 2.7702 2.8437 2.8437 7.3094 7.3094 7.4406 7.4406 7.6823 7.6823 7.8053 7.8053 8.5413 8.5413 9.5086 9.5086 9.7074 9.7074 9.7671 9.7671 9.9431 9.9431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2327 ( 7982 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3045 -47.3045 -47.3041 -47.3041 -36.7868 -36.7868 -36.7848 -36.7848 -36.4834 -36.4834 -36.4822 -36.4822 -14.5051 -14.5051 -14.2817 -14.2817 -13.8791 -13.8791 -13.7422 -13.7422 -13.4647 -13.4647 -13.3582 -13.3582 -13.3289 -13.3289 -13.2742 -13.2742 -2.7258 -2.7258 -2.3949 -2.3949 -2.3350 -2.3350 -2.0895 -2.0895 -1.9452 -1.9452 -1.8256 -1.8256 -1.6258 -1.6258 -1.3930 -1.3930 -1.2422 -1.2422 -1.1152 -1.1152 -0.8989 -0.8989 -0.7222 -0.7222 -0.5102 -0.5102 -0.4312 -0.4312 -0.2695 -0.2695 0.3869 0.3869 0.4997 0.4997 0.7847 0.7847 1.2086 1.2086 1.7176 1.7176 1.8596 1.8596 2.1242 2.1242 2.1684 2.1684 2.1986 2.1986 2.2943 2.2943 2.4326 2.4326 2.7075 2.7075 2.7585 2.7585 2.8167 2.8167 7.2908 7.2908 7.4582 7.4582 7.6414 7.6414 7.8064 7.8064 8.6896 8.6896 9.4897 9.4897 9.7315 9.7315 9.8603 9.8603 9.9897 9.9897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4653 ( 7944 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3044 -47.3044 -47.3040 -47.3040 -36.7866 -36.7866 -36.7849 -36.7849 -36.4833 -36.4833 -36.4822 -36.4822 -14.4095 -14.4095 -14.3752 -14.3752 -13.8982 -13.8982 -13.7429 -13.7429 -13.4585 -13.4585 -13.3529 -13.3529 -13.3261 -13.3261 -13.2697 -13.2697 -2.7818 -2.7818 -2.4159 -2.4159 -2.3643 -2.3643 -1.9972 -1.9972 -1.8998 -1.8998 -1.7647 -1.7647 -1.6942 -1.6942 -1.4023 -1.4023 -1.2217 -1.2217 -1.0764 -1.0764 -0.9618 -0.9618 -0.7564 -0.7564 -0.5248 -0.5248 -0.4549 -0.4549 -0.2702 -0.2702 0.2238 0.2238 0.4472 0.4472 1.0147 1.0147 1.1648 1.1648 1.7298 1.7298 2.0151 2.0151 2.1468 2.1468 2.1692 2.1692 2.2220 2.2220 2.2985 2.2985 2.4327 2.4327 2.6477 2.6477 2.7248 2.7248 2.8160 2.8160 7.3095 7.3095 7.4415 7.4415 7.5764 7.5764 7.8288 7.8288 8.9837 8.9837 9.4779 9.4779 9.6792 9.6792 9.8291 9.8291 9.9380 9.9380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7962 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3044 -47.3044 -47.3041 -47.3041 -36.7864 -36.7864 -36.7852 -36.7852 -36.4831 -36.4831 -36.4824 -36.4824 -14.4395 -14.4395 -14.2963 -14.2963 -13.8809 -13.8809 -13.7594 -13.7594 -13.4782 -13.4782 -13.3878 -13.3878 -13.3113 -13.3113 -13.2829 -13.2829 -2.9041 -2.9041 -2.3641 -2.3641 -2.2021 -2.2021 -2.0975 -2.0975 -2.0009 -2.0009 -1.8233 -1.8233 -1.5863 -1.5863 -1.4936 -1.4936 -1.2338 -1.2338 -1.1907 -1.1907 -0.9944 -0.9944 -0.7045 -0.7045 -0.6192 -0.6192 -0.3864 -0.3864 -0.2623 -0.2623 0.4896 0.4896 0.7998 0.7998 0.9795 0.9795 1.3376 1.3376 1.7197 1.7197 1.8940 1.8940 2.0482 2.0482 2.1454 2.1454 2.2014 2.2014 2.2943 2.2943 2.4841 2.4841 2.5639 2.5639 2.6173 2.6173 2.8175 2.8175 7.3045 7.3045 7.3716 7.3716 7.6671 7.6671 7.8954 7.8954 8.6292 8.6292 9.2535 9.2535 9.6659 9.6659 9.7996 9.7996 9.9298 9.9298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2327 ( 7978 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3044 -47.3044 -47.3042 -47.3042 -36.7863 -36.7863 -36.7853 -36.7853 -36.4831 -36.4831 -36.4825 -36.4825 -14.4085 -14.4085 -14.3185 -14.3185 -13.8902 -13.8902 -13.7621 -13.7621 -13.4811 -13.4811 -13.3806 -13.3806 -13.3169 -13.3169 -13.2772 -13.2772 -2.8766 -2.8766 -2.3858 -2.3858 -2.2573 -2.2573 -2.1007 -2.1007 -2.0427 -2.0427 -1.8820 -1.8820 -1.5783 -1.5783 -1.4622 -1.4622 -1.2947 -1.2947 -1.1807 -1.1807 -0.9134 -0.9134 -0.6831 -0.6831 -0.6075 -0.6075 -0.3663 -0.3663 -0.2892 -0.2892 0.4394 0.4394 0.8808 0.8808 1.0652 1.0652 1.2912 1.2912 1.7115 1.7115 1.9171 1.9171 2.1077 2.1077 2.1691 2.1691 2.1913 2.1913 2.3039 2.3039 2.4680 2.4680 2.5379 2.5379 2.6110 2.6110 2.8146 2.8146 7.2559 7.2559 7.4000 7.4000 7.5768 7.5768 7.8596 7.8596 8.6487 8.6487 9.3187 9.3187 9.6745 9.6745 9.7698 9.7698 10.0080 10.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4653 ( 7964 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3044 -47.3044 -47.3042 -47.3042 -36.7862 -36.7862 -36.7854 -36.7854 -36.4830 -36.4830 -36.4825 -36.4825 -14.3814 -14.3814 -14.3325 -14.3325 -13.8985 -13.8985 -13.7739 -13.7739 -13.4670 -13.4670 -13.3934 -13.3934 -13.3178 -13.3178 -13.2694 -13.2694 -2.9392 -2.9392 -2.4770 -2.4770 -2.3429 -2.3429 -2.0248 -2.0248 -1.8670 -1.8670 -1.8032 -1.8032 -1.5638 -1.5638 -1.4908 -1.4908 -1.3070 -1.3070 -1.1629 -1.1629 -1.0180 -1.0180 -0.6528 -0.6528 -0.5812 -0.5812 -0.4155 -0.4155 -0.3308 -0.3308 0.2113 0.2113 0.7976 0.7976 1.2965 1.2965 1.5001 1.5001 1.7931 1.7931 1.9612 1.9612 2.1043 2.1043 2.1530 2.1530 2.2039 2.2039 2.3161 2.3161 2.4118 2.4118 2.4865 2.4865 2.5602 2.5602 2.8340 2.8340 7.2285 7.2285 7.3424 7.3424 7.5499 7.5499 7.8405 7.8405 8.7725 8.7725 9.2706 9.2706 9.5510 9.5510 9.9360 9.9360 10.0607 10.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7983 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3044 -47.3044 -47.3042 -47.3042 -36.7865 -36.7865 -36.7851 -36.7851 -36.4832 -36.4832 -36.4824 -36.4824 -14.4704 -14.4704 -14.2741 -14.2741 -13.8834 -13.8834 -13.7445 -13.7445 -13.4937 -13.4937 -13.3734 -13.3734 -13.3126 -13.3126 -13.2840 -13.2840 -2.8768 -2.8768 -2.4045 -2.4045 -2.2278 -2.2278 -2.1032 -2.1032 -2.0067 -2.0067 -1.7469 -1.7469 -1.5700 -1.5700 -1.4211 -1.4211 -1.3073 -1.3073 -1.0963 -1.0963 -0.8422 -0.8422 -0.8022 -0.8022 -0.6532 -0.6532 -0.4976 -0.4976 -0.3417 -0.3417 0.5464 0.5464 0.7329 0.7329 1.1216 1.1216 1.1723 1.1723 1.7237 1.7237 1.8755 1.8755 2.0632 2.0632 2.1367 2.1367 2.1989 2.1989 2.3234 2.3234 2.4635 2.4635 2.5798 2.5798 2.7149 2.7149 2.7443 2.7443 7.2863 7.2863 7.4076 7.4076 7.6962 7.6962 7.8588 7.8588 8.6251 8.6251 9.4190 9.4190 9.5966 9.5966 9.7310 9.7310 9.8952 9.8952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2327 ( 7962 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3044 -47.3044 -47.3041 -47.3041 -36.7864 -36.7864 -36.7851 -36.7851 -36.4831 -36.4831 -36.4824 -36.4824 -14.4393 -14.4393 -14.2958 -14.2958 -13.8945 -13.8945 -13.7501 -13.7501 -13.4944 -13.4944 -13.3673 -13.3673 -13.3191 -13.3191 -13.2744 -13.2744 -2.8884 -2.8884 -2.4206 -2.4206 -2.3141 -2.3141 -2.0485 -2.0485 -1.9041 -1.9041 -1.8042 -1.8042 -1.5823 -1.5823 -1.4438 -1.4438 -1.3300 -1.3300 -1.1283 -1.1283 -0.8576 -0.8576 -0.7612 -0.7612 -0.6260 -0.6260 -0.5009 -0.5009 -0.3443 -0.3443 0.4589 0.4589 0.6949 0.6949 1.1330 1.1330 1.3302 1.3302 1.7560 1.7560 1.9101 1.9101 2.1323 2.1323 2.1821 2.1821 2.2116 2.2116 2.2978 2.2978 2.4018 2.4018 2.5466 2.5466 2.7145 2.7145 2.7417 2.7417 7.2916 7.2916 7.3999 7.3999 7.5973 7.5973 7.8551 7.8551 8.7172 8.7172 9.3264 9.3264 9.6514 9.6514 9.7871 9.7871 9.9493 9.9493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4653 ( 7976 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3044 -47.3044 -47.3041 -47.3041 -36.7864 -36.7864 -36.7853 -36.7853 -36.4831 -36.4831 -36.4824 -36.4824 -14.3835 -14.3835 -14.3447 -14.3447 -13.9060 -13.9060 -13.7516 -13.7516 -13.4915 -13.4915 -13.3623 -13.3623 -13.3209 -13.3209 -13.2733 -13.2733 -2.9011 -2.9011 -2.4319 -2.4319 -2.3549 -2.3549 -2.0888 -2.0888 -1.9046 -1.9046 -1.7704 -1.7704 -1.5953 -1.5953 -1.4563 -1.4563 -1.3164 -1.3164 -1.1565 -1.1565 -0.8379 -0.8379 -0.7012 -0.7012 -0.6050 -0.6050 -0.5010 -0.5010 -0.3418 -0.3418 0.3659 0.3659 0.6541 0.6541 1.1813 1.1813 1.4349 1.4349 1.8441 1.8441 1.9220 1.9220 2.1047 2.1047 2.1561 2.1561 2.2508 2.2508 2.3196 2.3196 2.4007 2.4007 2.5034 2.5034 2.7115 2.7115 2.7261 2.7261 7.2662 7.2662 7.3952 7.3952 7.5330 7.5330 7.8050 7.8050 8.7899 8.7899 9.3102 9.3102 9.6905 9.6905 9.8382 9.8382 10.0364 10.0364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7956 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3043 -47.3043 -47.3042 -47.3042 -36.7861 -36.7861 -36.7855 -36.7855 -36.4829 -36.4829 -36.4826 -36.4826 -14.3839 -14.3839 -14.3282 -14.3282 -13.9066 -13.9066 -13.7463 -13.7463 -13.5071 -13.5071 -13.3587 -13.3587 -13.3205 -13.3205 -13.2854 -13.2854 -2.9975 -2.9975 -2.3647 -2.3647 -2.3099 -2.3099 -2.0022 -2.0022 -1.8677 -1.8677 -1.7502 -1.7502 -1.6016 -1.6016 -1.4835 -1.4835 -1.2969 -1.2969 -1.0797 -1.0797 -0.9994 -0.9994 -0.7396 -0.7396 -0.6492 -0.6492 -0.5916 -0.5916 -0.3893 -0.3893 0.5820 0.5820 0.8280 0.8280 1.0488 1.0488 1.5649 1.5649 1.7600 1.7600 1.9092 1.9092 2.0290 2.0290 2.0942 2.0942 2.2448 2.2448 2.3526 2.3526 2.4181 2.4181 2.5297 2.5297 2.6142 2.6142 2.7161 2.7161 7.2522 7.2522 7.4180 7.4180 7.6888 7.6888 7.8819 7.8819 8.7012 8.7012 9.2175 9.2175 9.5119 9.5119 9.7026 9.7026 9.9874 9.9875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2327 ( 7958 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3043 -47.3043 -47.3042 -47.3042 -36.7861 -36.7861 -36.7855 -36.7855 -36.4829 -36.4829 -36.4826 -36.4826 -14.3724 -14.3724 -14.3275 -14.3275 -13.9078 -13.9078 -13.7568 -13.7568 -13.5115 -13.5115 -13.3617 -13.3617 -13.3232 -13.3232 -13.2746 -13.2746 -2.9619 -2.9619 -2.3889 -2.3889 -2.2341 -2.2341 -2.1604 -2.1604 -1.9464 -1.9464 -1.7735 -1.7735 -1.6025 -1.6025 -1.4652 -1.4652 -1.3632 -1.3632 -1.0555 -1.0555 -0.9336 -0.9336 -0.7150 -0.7150 -0.6348 -0.6348 -0.5627 -0.5627 -0.3921 -0.3921 0.6251 0.6251 0.8272 0.8272 1.1244 1.1244 1.5293 1.5293 1.7439 1.7439 1.8922 1.8922 2.1086 2.1086 2.1834 2.1834 2.2179 2.2179 2.3237 2.3237 2.4232 2.4232 2.5003 2.5003 2.6014 2.6014 2.7263 2.7263 7.3041 7.3041 7.3723 7.3723 7.5909 7.5909 7.8340 7.8340 8.6389 8.6389 9.2642 9.2642 9.5313 9.5313 9.8240 9.8240 9.9989 9.9989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4653 ( 7964 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3043 -47.3043 -47.3042 -47.3042 -36.7860 -36.7860 -36.7856 -36.7856 -36.4829 -36.4829 -36.4826 -36.4826 -14.3603 -14.3603 -14.3307 -14.3307 -13.9100 -13.9100 -13.7615 -13.7615 -13.5098 -13.5098 -13.3656 -13.3656 -13.3215 -13.3215 -13.2748 -13.2748 -2.9135 -2.9135 -2.4289 -2.4289 -2.3013 -2.3013 -2.1467 -2.1467 -2.0492 -2.0492 -1.9182 -1.9182 -1.5109 -1.5109 -1.4537 -1.4537 -1.3876 -1.3876 -0.9912 -0.9912 -0.9100 -0.9100 -0.6855 -0.6855 -0.6049 -0.6049 -0.5102 -0.5102 -0.3905 -0.3905 0.5824 0.5824 0.9992 0.9992 1.1333 1.1333 1.4418 1.4418 1.7631 1.7631 1.9011 1.9011 2.0694 2.0694 2.1787 2.1787 2.2748 2.2748 2.3318 2.3318 2.4276 2.4276 2.4968 2.4968 2.5708 2.5708 2.7342 2.7342 7.2348 7.2348 7.3689 7.3689 7.5411 7.5411 7.7554 7.7554 8.5947 8.5947 9.3394 9.3394 9.5503 9.5503 9.8618 9.8618 10.1232 10.1232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2327 ( 7982 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3045 -47.3045 -47.3041 -47.3041 -36.7868 -36.7868 -36.7848 -36.7848 -36.4833 -36.4833 -36.4822 -36.4822 -14.5084 -14.5084 -14.2763 -14.2763 -13.8781 -13.8781 -13.7478 -13.7478 -13.4517 -13.4517 -13.3807 -13.3807 -13.3176 -13.3176 -13.2735 -13.2735 -2.7907 -2.7907 -2.4672 -2.4672 -2.3511 -2.3511 -1.9804 -1.9804 -1.8112 -1.8112 -1.7379 -1.7379 -1.6709 -1.6709 -1.3316 -1.3316 -1.1970 -1.1970 -1.1055 -1.1055 -1.0496 -1.0496 -0.7339 -0.7339 -0.5509 -0.5509 -0.4772 -0.4772 -0.2995 -0.2995 0.1028 0.1028 0.6633 0.6633 0.8781 0.8781 1.3044 1.3044 1.7184 1.7184 1.9026 1.9026 2.0818 2.0818 2.1697 2.1697 2.2109 2.2109 2.2729 2.2729 2.4199 2.4199 2.6671 2.6671 2.7507 2.7507 2.8476 2.8476 7.3137 7.3137 7.4258 7.4258 7.6066 7.6066 7.8463 7.8463 8.7647 8.7647 9.5176 9.5176 9.6519 9.6519 9.7619 9.7619 10.0034 10.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2327 ( 7978 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3044 -47.3044 -47.3042 -47.3042 -36.7863 -36.7863 -36.7853 -36.7853 -36.4831 -36.4831 -36.4825 -36.4825 -14.4234 -14.4234 -14.2994 -14.2994 -13.8888 -13.8888 -13.7718 -13.7718 -13.4635 -13.4635 -13.3993 -13.3993 -13.3163 -13.3163 -13.2726 -13.2726 -2.9591 -2.9591 -2.4710 -2.4710 -2.3158 -2.3158 -1.9224 -1.9224 -1.8556 -1.8556 -1.7343 -1.7343 -1.5872 -1.5872 -1.5228 -1.5228 -1.2976 -1.2976 -1.2039 -1.2039 -1.0302 -1.0302 -0.6815 -0.6815 -0.6011 -0.6011 -0.4133 -0.4133 -0.3278 -0.3278 0.2342 0.2342 0.7343 0.7343 1.2512 1.2512 1.5023 1.5023 1.8386 1.8386 1.9252 1.9252 2.0667 2.0667 2.1290 2.1290 2.2203 2.2203 2.2679 2.2679 2.4225 2.4225 2.4720 2.4720 2.6138 2.6138 2.8378 2.8378 7.3118 7.3118 7.3289 7.3289 7.5516 7.5516 7.9028 7.9028 8.7941 8.7941 9.1927 9.1927 9.5589 9.5589 9.8160 9.8160 10.0580 10.0580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2327 ( 7962 PWs) bands (ev): -77.2285 -77.2285 -77.2284 -77.2284 -47.3044 -47.3044 -47.3041 -47.3041 -36.7864 -36.7864 -36.7852 -36.7852 -36.4831 -36.4831 -36.4824 -36.4824 -14.4402 -14.4402 -14.2970 -14.2970 -13.8949 -13.8949 -13.7468 -13.7468 -13.4906 -13.4906 -13.3672 -13.3672 -13.3159 -13.3159 -13.2822 -13.2822 -2.8857 -2.8857 -2.4202 -2.4202 -2.3347 -2.3347 -2.0688 -2.0688 -1.9331 -1.9331 -1.8248 -1.8248 -1.5332 -1.5332 -1.4413 -1.4413 -1.2751 -1.2751 -1.1760 -1.1760 -0.8347 -0.8347 -0.7189 -0.7189 -0.6300 -0.6300 -0.4976 -0.4976 -0.3365 -0.3365 0.4364 0.4364 0.6983 0.6983 1.1669 1.1669 1.2826 1.2826 1.7725 1.7725 1.9385 1.9385 2.0799 2.0799 2.1377 2.1377 2.2109 2.2109 2.2878 2.2878 2.4622 2.4622 2.5395 2.5395 2.6983 2.6983 2.7543 2.7543 7.2771 7.2771 7.3819 7.3819 7.5990 7.5990 7.8387 7.8387 8.7228 8.7228 9.3809 9.3809 9.5830 9.5830 9.8099 9.8099 9.9719 9.9719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2327 ( 7958 PWs) bands (ev): -77.2284 -77.2284 -77.2284 -77.2284 -47.3043 -47.3043 -47.3042 -47.3042 -36.7861 -36.7861 -36.7855 -36.7855 -36.4829 -36.4829 -36.4826 -36.4826 -14.3741 -14.3741 -14.3293 -14.3293 -13.9087 -13.9087 -13.7509 -13.7509 -13.5055 -13.5055 -13.3618 -13.3618 -13.3200 -13.3200 -13.2852 -13.2852 -2.9579 -2.9579 -2.4037 -2.4037 -2.2617 -2.2617 -2.1914 -2.1914 -1.9620 -1.9620 -1.8215 -1.8215 -1.5223 -1.5223 -1.4653 -1.4653 -1.2977 -1.2977 -1.0865 -1.0865 -0.9036 -0.9036 -0.7042 -0.7042 -0.6353 -0.6353 -0.5424 -0.5424 -0.3847 -0.3847 0.6344 0.6344 0.8522 0.8522 1.0614 1.0614 1.5243 1.5243 1.7846 1.7846 1.9189 1.9189 2.0707 2.0707 2.1158 2.1158 2.1822 2.1822 2.3566 2.3566 2.4448 2.4448 2.4920 2.4920 2.6059 2.6059 2.7297 2.7297 7.2544 7.2544 7.3546 7.3546 7.5898 7.5898 7.8331 7.8331 8.6611 8.6611 9.2998 9.2998 9.5352 9.5352 9.7523 9.7523 10.0733 10.0733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6875 ev ! total energy = -764.58224602 Ry Harris-Foulkes estimate = -764.58224602 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -476.54637287 Ry hartree contribution = 278.50479168 Ry xc contribution = -186.24458049 Ry ewald contribution = -380.29608434 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnxReO4x2.save init_run : 2.59s CPU 2.67s WALL ( 1 calls) electrons : 106.53s CPU 112.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.16s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 91.97s CPU 92.98s WALL ( 13 calls) sum_band : 12.96s CPU 13.05s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.07s WALL ( 14 calls) newd : 1.46s CPU 1.51s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.25s WALL ( 513 calls) cegterg : 89.30s CPU 90.21s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.12s WALL ( 247 calls) addusdens : 1.29s CPU 1.30s WALL ( 13 calls) Called by *egterg: h_psi : 54.06s CPU 54.64s WALL ( 1075 calls) s_psi : 3.57s CPU 3.54s WALL ( 1075 calls) g_psi : 0.15s CPU 0.14s WALL ( 809 calls) cdiaghg : 21.28s CPU 21.54s WALL ( 1056 calls) cegterg:over : 4.14s CPU 4.22s WALL ( 809 calls) cegterg:upda : 3.52s CPU 3.50s WALL ( 809 calls) cegterg:last : 1.22s CPU 1.22s WALL ( 247 calls) cdiaghg:chol : 1.39s CPU 1.33s WALL ( 1056 calls) cdiaghg:inve : 0.94s CPU 0.97s WALL ( 1056 calls) cdiaghg:para : 1.72s CPU 1.77s WALL ( 2112 calls) Called by h_psi: h_psi:vloc : 45.88s CPU 46.37s WALL ( 1075 calls) h_psi:vnl : 8.00s CPU 8.07s WALL ( 1075 calls) add_vuspsi : 3.88s CPU 3.95s WALL ( 1075 calls) General routines calbec : 5.60s CPU 5.59s WALL ( 1322 calls) fft : 0.20s CPU 0.18s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 51.02s CPU 51.45s WALL ( 356136 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 15.64s CPU 15.65s WALL ( 356662 calls) PWSCF : 1m53.78s CPU 2m 2.33s WALL This run was terminated on: 21: 2:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=