Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 45 12 2026 1519 226 Max 55 46 13 2033 1538 231 Sum 1957 1627 451 72967 54909 8193 bravais-lattice index = 14 lattice parameter (alat) = 9.3768 a.u. unit-cell volume = 740.7629 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 67.0000 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)= 9.376820 celldm(2)= 1.000000 celldm(3)= 1.037485 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 1.037485 ) 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 0.963869 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) Na 9.00 22.98980 Na( 1.00) Ni 10.00 58.69340 Ni( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1927739), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3855478), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1927739), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3855478), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1927739), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3855478), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1927739), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3855478), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1927739), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3855478), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1927739), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3855478), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1927739), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3855478), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1927739), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3855478), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1927739), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3855478), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1927739), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3855478), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 72967 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 54909 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 408, 74) NL pseudopotentials 0.52 Mb ( 204, 166) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2028) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 408, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.37 Mb ( 166, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.99337, renormalised to 62.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 13.6 secs total energy = -423.39135479 Ry Harris-Foulkes estimate = -425.76678813 Ry estimated scf accuracy < 3.08657322 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 3.7 total cpu time spent up to now is 23.2 secs total energy = -423.25604274 Ry Harris-Foulkes estimate = -427.45146688 Ry estimated scf accuracy < 10.92082890 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 3.8 total cpu time spent up to now is 30.9 secs total energy = -424.40029109 Ry Harris-Foulkes estimate = -425.42108717 Ry estimated scf accuracy < 3.87628296 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 2.2 total cpu time spent up to now is 38.3 secs total energy = -425.13684021 Ry Harris-Foulkes estimate = -425.16486128 Ry estimated scf accuracy < 0.12332087 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 3.9 total cpu time spent up to now is 47.0 secs total energy = -425.17554221 Ry Harris-Foulkes estimate = -425.18000208 Ry estimated scf accuracy < 0.01366693 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 4.1 total cpu time spent up to now is 54.7 secs total energy = -425.17526859 Ry Harris-Foulkes estimate = -425.17693740 Ry estimated scf accuracy < 0.00439044 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 3.4 total cpu time spent up to now is 63.3 secs total energy = -425.17666845 Ry Harris-Foulkes estimate = -425.17675646 Ry estimated scf accuracy < 0.00041704 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.6 total cpu time spent up to now is 70.2 secs total energy = -425.17669635 Ry Harris-Foulkes estimate = -425.17671064 Ry estimated scf accuracy < 0.00004589 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-08, avg # of iterations = 3.5 total cpu time spent up to now is 79.4 secs total energy = -425.17671452 Ry Harris-Foulkes estimate = -425.17671716 Ry estimated scf accuracy < 0.00000619 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 2.6 total cpu time spent up to now is 87.0 secs total energy = -425.17671536 Ry Harris-Foulkes estimate = -425.17671557 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.9 total cpu time spent up to now is 94.9 secs total energy = -425.17671547 Ry Harris-Foulkes estimate = -425.17671549 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 104.2 secs total energy = -425.17671550 Ry Harris-Foulkes estimate = -425.17671551 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 1.9 total cpu time spent up to now is 110.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6877 PWs) bands (ev): -43.9342 -43.9342 -17.2882 -17.2882 -15.9870 -15.9870 -15.8123 -15.8123 -15.8060 -15.8060 -13.9750 -13.9750 -13.8711 -13.8711 -13.1096 -13.1096 -12.1204 -12.1204 -12.1149 -12.1149 -6.8598 -6.8598 -2.2734 -2.2734 -1.9874 -1.9874 -1.6237 -1.6237 -0.4963 -0.4963 0.0356 0.0356 0.0803 0.0803 0.6922 0.6922 0.7061 0.7061 1.8046 1.8046 2.2013 2.2013 2.2585 2.2585 3.3807 3.3807 3.3943 3.3943 3.4131 3.4131 3.7309 3.7309 3.7967 3.7967 3.8079 3.8079 3.9367 3.9367 4.6140 4.6140 4.6260 4.6260 7.2769 7.2769 7.2913 7.2913 7.7474 7.7474 11.4237 11.4237 12.6914 12.6914 13.2855 13.2855 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 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 0.1928 ( 6871 PWs) bands (ev): -43.9342 -43.9342 -17.2867 -17.2867 -15.9846 -15.9835 -15.8135 -15.8120 -15.7989 -15.7986 -13.9730 -13.9641 -13.8688 -13.8596 -13.1388 -13.1387 -12.1347 -12.1293 -12.1227 -12.1174 -6.8358 -6.8358 -2.3028 -2.2646 -2.0174 -1.9752 -1.6552 -1.6515 -0.3634 -0.3633 0.0223 0.0658 0.0674 0.1117 0.6329 0.6459 0.7046 0.7188 1.8253 1.8259 2.2129 2.2200 2.2716 2.2811 3.2957 3.3020 3.3129 3.3208 3.4043 3.4113 3.6284 3.6293 3.8540 3.8541 3.8586 3.8609 3.8667 3.8686 4.6204 4.6277 4.6322 4.6425 7.2671 7.2812 7.3210 7.3343 7.9205 7.9209 11.3448 11.3532 12.9463 12.9924 13.2079 13.3696 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 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 0.3855 ( 6812 PWs) bands (ev): -43.9342 -43.9342 -17.2842 -17.2842 -15.9800 -15.9793 -15.8139 -15.8129 -15.7861 -15.7859 -13.9608 -13.9553 -13.8559 -13.8501 -13.1861 -13.1860 -12.1460 -12.1409 -12.1385 -12.1335 -6.7972 -6.7972 -2.3121 -2.2889 -2.0236 -1.9977 -1.7021 -1.6995 -0.1144 -0.1143 0.0444 0.0724 0.0913 0.1199 0.6054 0.6190 0.6504 0.6646 1.8611 1.8615 2.2375 2.2429 2.3005 2.3078 2.9767 2.9768 3.3096 3.3180 3.3633 3.3689 3.4605 3.4606 3.8716 3.8718 3.9303 3.9400 3.9401 3.9487 4.6381 4.6419 4.6527 4.6583 7.3040 7.3167 7.3386 7.3508 8.1722 8.1724 11.2530 11.2580 13.0050 13.1241 13.6020 13.7444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6861 PWs) bands (ev): -43.9342 -43.9342 -17.2181 -17.2181 -15.9866 -15.9858 -15.8120 -15.8118 -15.8054 -15.8048 -14.1010 -14.1007 -13.9182 -13.9173 -13.0900 -13.0890 -12.1415 -12.1406 -12.1314 -12.1292 -6.6237 -6.6235 -2.2363 -2.2199 -1.9034 -1.8996 -1.7880 -1.7677 -0.4428 -0.4371 -0.0460 -0.0385 0.0936 0.0966 0.7518 0.7616 0.9886 0.9991 1.5872 1.6284 1.9372 1.9845 2.1133 2.1287 3.0658 3.0747 3.3651 3.3810 3.5553 3.5653 3.6222 3.6247 3.8268 3.8303 3.9446 3.9784 4.0820 4.0923 4.5400 4.5712 4.7040 4.7046 7.1496 7.1565 7.2206 7.2300 8.0309 8.0397 11.5222 11.6405 12.6222 12.6305 13.2784 13.3548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1928 ( 6864 PWs) bands (ev): -43.9342 -43.9342 -17.2155 -17.2154 -15.9850 -15.9835 -15.8135 -15.8130 -15.7996 -15.7980 -14.0954 -14.0921 -13.9143 -13.9107 -13.1149 -13.1148 -12.1514 -12.1475 -12.1406 -12.1368 -6.6025 -6.6023 -2.2565 -2.2195 -1.9304 -1.8908 -1.8075 -1.7853 -0.3383 -0.3300 -0.0373 -0.0269 0.0932 0.1027 0.7405 0.7508 0.9715 0.9822 1.6000 1.6418 1.9464 1.9951 2.1291 2.1451 3.0208 3.0321 3.3037 3.3169 3.5250 3.5408 3.6744 3.6789 3.7706 3.7742 3.9275 3.9447 4.0475 4.0768 4.5758 4.6073 4.7046 4.7077 7.1356 7.1435 7.2485 7.2576 8.1545 8.1633 11.4631 11.5743 12.8162 12.8588 13.2467 13.3905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3855 ( 6842 PWs) bands (ev): -43.9342 -43.9342 -17.2113 -17.2111 -15.9831 -15.9792 -15.8145 -15.8139 -15.7914 -15.7872 -14.0832 -14.0806 -13.9057 -13.9027 -13.1567 -13.1552 -12.1629 -12.1583 -12.1568 -12.1528 -6.5682 -6.5680 -2.2652 -2.2414 -1.9348 -1.9112 -1.8369 -1.8224 -0.1651 -0.1510 0.0085 0.0221 0.0832 0.0848 0.7412 0.7520 0.9294 0.9392 1.6222 1.6653 1.9590 2.0098 2.1561 2.1734 2.9240 2.9363 3.1969 3.2013 3.3811 3.3877 3.6954 3.6983 3.7711 3.7729 3.9715 3.9781 4.0589 4.0955 4.6122 4.6424 4.7050 4.7090 7.1396 7.1484 7.2656 7.2745 8.3364 8.3456 11.3970 11.4973 12.9363 13.0313 13.4580 13.5294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6871 PWs) bands (ev): -43.9342 -43.9342 -17.0588 -17.0588 -15.9848 -15.9840 -15.8117 -15.8112 -15.8027 -15.8025 -14.4266 -14.4265 -13.9467 -13.9456 -13.0468 -13.0457 -12.1817 -12.1813 -12.1626 -12.1597 -6.1379 -6.1376 -2.2976 -2.2852 -1.8976 -1.8975 -1.5936 -1.5843 -0.3531 -0.3393 -0.1503 -0.1358 0.1631 0.1771 0.6308 0.6589 1.0795 1.0833 1.1280 1.1310 1.6773 1.7143 2.2639 2.2751 3.0706 3.0967 3.1548 3.1615 3.4303 3.4331 3.5581 3.5590 3.8418 3.8568 4.1475 4.1871 4.2751 4.2791 4.5039 4.5417 4.8273 4.8300 6.9305 6.9378 7.1149 7.1214 8.4804 8.4870 11.7294 11.9012 12.6155 12.6511 13.1835 13.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1928 ( 6864 PWs) bands (ev): -43.9342 -43.9342 -17.0533 -17.0529 -15.9875 -15.9818 -15.8151 -15.8128 -15.8029 -15.7972 -14.4177 -14.4163 -13.9457 -13.9439 -13.0634 -13.0631 -12.1852 -12.1844 -12.1764 -12.1740 -6.1238 -6.1234 -2.3154 -2.2965 -1.9017 -1.8768 -1.6126 -1.5828 -0.3273 -0.3141 -0.0943 -0.0803 0.1473 0.1618 0.6449 0.6740 1.0790 1.0954 1.1131 1.1305 1.6752 1.7144 2.2753 2.2870 2.9996 3.0219 3.2111 3.2280 3.4516 3.4582 3.5497 3.5566 3.8001 3.8100 4.1249 4.1401 4.2088 4.2322 4.5917 4.6230 4.8041 4.8086 6.8884 6.8965 7.1296 7.1369 8.5220 8.5290 11.6963 11.8733 12.7120 12.8320 13.1686 13.2071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3855 ( 6863 PWs) bands (ev): -43.9342 -43.9342 -17.0440 -17.0436 -15.9881 -15.9818 -15.8162 -15.8148 -15.8018 -15.7952 -14.4017 -14.4006 -13.9440 -13.9412 -13.0915 -13.0902 -12.2006 -12.1978 -12.1891 -12.1888 -6.1010 -6.1006 -2.3352 -2.3230 -1.8814 -1.8641 -1.6254 -1.6049 -0.2972 -0.2889 0.0301 0.0449 0.1053 0.1209 0.6685 0.6996 1.0639 1.0754 1.1371 1.1479 1.6623 1.7054 2.2957 2.3077 2.9663 2.9976 3.2471 3.2542 3.3949 3.4028 3.5652 3.5701 3.7236 3.7273 4.1020 4.1043 4.2204 4.2538 4.6533 4.6816 4.7658 4.7714 6.8288 6.8380 7.1429 7.1504 8.5860 8.5937 11.6654 11.8311 12.7945 12.9346 13.2983 13.3843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6862 PWs) bands (ev): -43.9342 -43.9342 -16.9662 -16.9662 -15.9831 -15.9831 -15.8111 -15.8111 -15.8007 -15.8007 -14.6023 -14.6023 -13.9565 -13.9565 -13.0228 -13.0228 -12.2003 -12.2003 -12.1784 -12.1784 -5.8833 -5.8833 -2.3823 -2.3823 -1.8366 -1.8366 -1.3984 -1.3984 -0.3262 -0.3262 -0.1390 -0.1390 0.2734 0.2734 0.3294 0.3294 0.6748 0.6748 1.1432 1.1432 1.8746 1.8746 2.2804 2.2804 3.0370 3.0370 3.1437 3.1437 3.5682 3.5682 3.5848 3.5848 3.6695 3.6695 4.1957 4.1957 4.3327 4.3327 4.5654 4.5654 4.8776 4.8776 6.8361 6.8361 7.0610 7.0610 8.6629 8.6629 11.9060 11.9060 12.7104 12.7104 13.1503 13.1504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1928 ( 6866 PWs) bands (ev): -43.9342 -43.9342 -16.9584 -16.9579 -15.9893 -15.9802 -15.8161 -15.8104 -15.8075 -15.7970 -14.5919 -14.5901 -13.9571 -13.9567 -13.0353 -13.0350 -12.2038 -12.2014 -12.1955 -12.1930 -5.8741 -5.8739 -2.4044 -2.3897 -1.8208 -1.7966 -1.4216 -1.4026 -0.3310 -0.3294 -0.0777 -0.0727 0.2672 0.2750 0.3129 0.3149 0.6586 0.6639 1.1835 1.1870 1.8714 1.8760 2.2877 2.2915 2.9786 2.9802 3.2499 3.2542 3.4886 3.4947 3.5596 3.5685 3.7048 3.7167 4.1863 4.1991 4.2427 4.2574 4.6588 4.6642 4.8278 4.8305 6.7792 6.7808 7.0698 7.0726 8.6676 8.6682 11.8669 11.9258 12.7161 12.8827 13.0067 13.2062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3855 ( 6868 PWs) bands (ev): -43.9342 -43.9342 -16.9450 -16.9447 -15.9906 -15.9848 -15.8179 -15.8131 -15.8078 -15.8041 -14.5728 -14.5717 -13.9577 -13.9574 -13.0553 -13.0551 -12.2236 -12.2231 -12.2032 -12.2027 -5.8590 -5.8589 -2.4248 -2.4168 -1.7717 -1.7561 -1.4384 -1.4247 -0.3407 -0.3394 0.0495 0.0577 0.2324 0.2443 0.2906 0.2931 0.6393 0.6422 1.2607 1.2630 1.8564 1.8598 2.3031 2.3051 2.9956 2.9966 3.2849 3.2883 3.4516 3.4595 3.5475 3.5583 3.6702 3.6778 4.1640 4.1687 4.2655 4.2702 4.7123 4.7277 4.7407 4.7555 6.6912 6.6923 7.0807 7.0819 8.6801 8.6804 11.8554 11.8873 12.7498 12.8217 13.2896 13.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6864 PWs) bands (ev): -43.9342 -43.9342 -17.1019 -17.1013 -15.9872 -15.9829 -15.8149 -15.8091 -15.8038 -15.8026 -14.3525 -14.3086 -13.9777 -13.9284 -13.0584 -13.0567 -12.1731 -12.1691 -12.1539 -12.1508 -6.2575 -6.2569 -2.3241 -2.2186 -1.9689 -1.9019 -1.7094 -1.5590 -0.3655 -0.3506 -0.1221 -0.0960 0.0843 0.1160 0.7687 0.7956 1.0775 1.1232 1.2666 1.2778 1.6373 1.7109 2.2297 2.2726 2.8985 2.9212 3.2142 3.2244 3.4227 3.4318 3.7255 3.7319 3.8834 3.8887 4.0517 4.1061 4.1914 4.1955 4.5115 4.5619 4.8038 4.8316 6.9114 6.9240 7.2300 7.2430 8.3653 8.3735 11.6184 11.8282 12.5545 12.6581 13.2475 13.3314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1928 ( 6852 PWs) bands (ev): -43.9342 -43.9342 -17.0982 -17.0975 -15.9877 -15.9813 -15.8161 -15.8130 -15.8014 -15.7964 -14.3407 -14.2955 -13.9736 -13.9232 -13.0784 -13.0769 -12.1838 -12.1785 -12.1671 -12.1640 -6.2435 -6.2428 -2.3136 -2.2334 -1.9603 -1.8974 -1.7122 -1.5755 -0.2867 -0.2692 -0.1249 -0.0996 0.0900 0.1213 0.7715 0.8012 1.0575 1.1008 1.2765 1.2881 1.6474 1.7200 2.2322 2.2750 2.8781 2.9029 3.1605 3.1729 3.5036 3.5130 3.6745 3.6791 3.8915 3.9029 3.9791 4.0194 4.2106 4.2284 4.5230 4.5768 4.7876 4.8179 6.8695 6.8813 7.2172 7.2304 8.4192 8.4278 11.6615 11.8324 12.7670 12.8850 13.2433 13.4799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3855 ( 6868 PWs) bands (ev): -43.9342 -43.9342 -17.0902 -17.0894 -15.9874 -15.9799 -15.8156 -15.8152 -15.7992 -15.7915 -14.3318 -14.2846 -13.9683 -13.9164 -13.1094 -13.1078 -12.1963 -12.1913 -12.1798 -12.1772 -6.2168 -6.2161 -2.3351 -2.2586 -1.9741 -1.8872 -1.7347 -1.5822 -0.2554 -0.2249 -0.0135 -0.0040 0.0887 0.1274 0.7736 0.8094 1.0709 1.1076 1.2617 1.2662 1.6671 1.7427 2.2415 2.2840 2.8182 2.8467 3.2006 3.2083 3.4043 3.4063 3.6827 3.6877 3.8543 3.8568 3.9509 3.9808 4.2010 4.2309 4.5983 4.6482 4.7691 4.7979 6.8442 6.8566 7.2247 7.2367 8.5155 8.5251 11.6044 11.7718 12.8785 13.0444 13.3231 13.5279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6869 PWs) bands (ev): -43.9342 -43.9342 -16.9675 -16.9659 -15.9896 -15.9780 -15.8201 -15.8073 -15.8004 -15.7993 -14.6027 -14.5489 -14.0179 -13.9545 -13.0241 -13.0219 -12.2009 -12.1962 -12.1761 -12.1743 -5.8635 -5.8606 -2.4549 -2.3477 -2.0640 -1.9326 -1.3852 -1.1794 -0.2627 -0.2342 -0.1110 -0.0977 0.0851 0.1032 0.3695 0.4006 0.8378 0.8829 1.2897 1.2984 1.5025 1.5310 2.3965 2.4539 2.8919 2.9086 3.0842 3.0921 3.3827 3.3913 3.7556 3.7676 3.8807 3.8904 4.0975 4.1333 4.2585 4.2678 4.5765 4.6052 4.8989 4.9472 6.7238 6.7375 7.2166 7.2309 8.6346 8.6391 11.6736 11.9215 12.4440 12.6517 13.1417 13.4087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1928 ( 6855 PWs) bands (ev): -43.9342 -43.9342 -16.9624 -16.9608 -15.9914 -15.9775 -15.8209 -15.8105 -15.8035 -15.7955 -14.5922 -14.5368 -14.0081 -13.9435 -13.0382 -13.0360 -12.2128 -12.2076 -12.1953 -12.1934 -5.8598 -5.8568 -2.4468 -2.3658 -2.0309 -1.8845 -1.3683 -1.1602 -0.2574 -0.2318 -0.0810 -0.0701 0.0828 0.1035 0.3614 0.3952 0.8161 0.8635 1.2777 1.2837 1.5274 1.5589 2.4124 2.4650 2.9846 2.9966 3.0036 3.0118 3.4183 3.4276 3.6623 3.6734 3.9383 3.9466 4.1231 4.1705 4.2435 4.2506 4.5480 4.5842 4.8518 4.9060 6.6471 6.6605 7.1851 7.1986 8.6115 8.6165 11.7987 11.9608 12.7226 12.9883 13.1939 13.5422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3855 ( 6858 PWs) bands (ev): -43.9342 -43.9342 -16.9490 -16.9469 -15.9907 -15.9826 -15.8176 -15.8132 -15.8070 -15.8006 -14.5852 -14.5272 -14.0046 -13.9388 -13.0578 -13.0558 -12.2285 -12.2245 -12.2041 -12.2029 -5.8433 -5.8400 -2.4651 -2.3881 -2.0239 -1.8620 -1.3852 -1.1747 -0.2864 -0.2550 0.0216 0.0378 0.0778 0.1003 0.3889 0.4276 0.8214 0.8698 1.2755 1.2816 1.5470 1.5797 2.4082 2.4628 2.9071 2.9302 3.1536 3.1595 3.3933 3.4042 3.6418 3.6503 3.8845 3.8890 4.1076 4.1275 4.1912 4.2219 4.6429 4.6742 4.8039 4.8619 6.5857 6.5996 7.1839 7.1950 8.6387 8.6442 11.7740 11.9320 12.7343 13.0012 13.2726 13.6043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6882 PWs) bands (ev): -43.9342 -43.9342 -16.9179 -16.9153 -15.9938 -15.9741 -15.8270 -15.8074 -15.7985 -15.7966 -14.6775 -14.6010 -14.0675 -13.9772 -13.0125 -13.0096 -12.2089 -12.2038 -12.1805 -12.1796 -5.7034 -5.6963 -2.5369 -2.3845 -2.1757 -2.0892 -1.2086 -1.0016 -0.0936 -0.0632 -0.0305 -0.0290 -0.0240 0.0921 0.2838 0.3031 0.6957 0.6958 1.2073 1.2147 1.4967 1.4998 2.5202 2.5761 2.7106 2.7304 3.0224 3.0236 3.4539 3.4641 3.8617 3.8666 3.9124 3.9444 4.0224 4.0244 4.2397 4.2684 4.6434 4.6513 4.9497 5.0148 6.6229 6.6281 7.3041 7.3111 8.6917 8.6963 11.6043 11.8729 12.3303 12.4201 13.2090 13.5681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1928 ( 6849 PWs) bands (ev): -43.9342 -43.9342 -16.9135 -16.9110 -15.9939 -15.9746 -15.8253 -15.8100 -15.8011 -15.7954 -14.6712 -14.5940 -14.0482 -13.9579 -13.0250 -13.0220 -12.2258 -12.2206 -12.2015 -12.2007 -5.7065 -5.6994 -2.5170 -2.4034 -2.1470 -2.0179 -1.1548 -0.9410 -0.0892 -0.0702 -0.0421 -0.0363 -0.0273 0.0604 0.3211 0.3442 0.6198 0.6202 1.2417 1.2556 1.4729 1.4739 2.5248 2.5705 2.8825 2.8935 2.9424 2.9486 3.4614 3.4727 3.7433 3.7500 3.9796 4.0223 4.0819 4.0851 4.2649 4.2865 4.5547 4.5666 4.8976 4.9697 6.5266 6.5372 7.2521 7.2570 8.6344 8.6391 11.7929 11.9394 12.6225 12.8688 13.3744 13.8069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3855 ( 6864 PWs) bands (ev): -43.9342 -43.9342 -16.8981 -16.8947 -15.9905 -15.9837 -15.8179 -15.8091 -15.8079 -15.8067 -14.6728 -14.5933 -14.0392 -13.9489 -13.0406 -13.0379 -12.2406 -12.2360 -12.2112 -12.2101 -5.6939 -5.6867 -2.5231 -2.4218 -2.1448 -2.0020 -1.1825 -0.9806 -0.1027 -0.0746 -0.0332 0.0290 0.0309 0.0401 0.4042 0.4344 0.6117 0.6153 1.2662 1.2855 1.4523 1.4534 2.5080 2.5544 2.8285 2.8341 3.1321 3.1396 3.4237 3.4354 3.7722 3.7774 3.9350 3.9382 4.0133 4.0553 4.1835 4.2147 4.6664 4.6784 4.8458 4.9246 6.4571 6.4706 7.2439 7.2453 8.6481 8.6526 11.8044 11.9277 12.6389 12.9260 13.2809 13.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.1928 ( 6852 PWs) bands (ev): -43.9342 -43.9342 -17.0962 -17.0954 -15.9855 -15.9838 -15.8138 -15.8131 -15.8007 -15.7991 -14.3510 -14.3060 -13.9751 -13.9250 -13.0764 -13.0753 -12.1761 -12.1718 -12.1623 -12.1589 -6.2392 -6.2387 -2.3526 -2.2353 -1.9934 -1.9010 -1.7196 -1.5521 -0.3528 -0.3294 -0.0567 -0.0377 0.0975 0.1348 0.7591 0.7872 1.1057 1.1485 1.2395 1.2464 1.6510 1.7278 2.2377 2.2804 2.8378 2.8619 3.2459 3.2498 3.4727 3.4801 3.6894 3.6997 3.8589 3.8646 4.0144 4.0188 4.1039 4.1536 4.6050 4.6518 4.8020 4.8240 6.9041 6.9172 7.2538 7.2651 8.4382 8.4472 11.5227 11.7493 12.5687 12.8319 13.0942 13.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.3855 ( 6868 PWs) bands (ev): -43.9342 -43.9342 -17.0890 -17.0881 -15.9857 -15.9819 -15.8154 -15.8147 -15.7978 -15.7933 -14.3381 -14.2912 -13.9694 -13.9177 -13.1084 -13.1062 -12.1910 -12.1861 -12.1777 -12.1749 -6.2140 -6.2135 -2.3586 -2.2602 -1.9954 -1.8940 -1.7356 -1.5655 -0.3083 -0.2775 0.0291 0.0392 0.1218 0.1572 0.7564 0.7899 1.0996 1.1339 1.2351 1.2395 1.6669 1.7451 2.2450 2.2876 2.7979 2.8263 3.2266 3.2357 3.4075 3.4188 3.6904 3.6954 3.8355 3.8417 3.9534 3.9630 4.1616 4.2047 4.6306 4.6789 4.7855 4.8048 6.8603 6.8737 7.2495 7.2607 8.5309 8.5408 11.5272 11.7283 12.6834 12.9936 13.1618 13.4614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.1928 ( 6855 PWs) bands (ev): -43.9342 -43.9342 -16.9574 -16.9553 -15.9882 -15.9829 -15.8161 -15.8120 -15.8048 -15.7996 -14.6023 -14.5469 -14.0207 -13.9568 -13.0349 -13.0331 -12.2047 -12.2000 -12.1787 -12.1766 -5.8491 -5.8462 -2.4777 -2.3602 -2.0796 -1.9379 -1.4128 -1.2074 -0.2885 -0.2522 -0.0443 -0.0241 0.0997 0.1189 0.4021 0.4357 0.8563 0.9011 1.2976 1.3059 1.5017 1.5291 2.3789 2.4433 2.7816 2.8078 3.2666 3.2779 3.3645 3.3726 3.7374 3.7467 3.8572 3.8691 4.0481 4.0576 4.1637 4.1986 4.7009 4.7263 4.8838 4.9316 6.7083 6.7219 7.2395 7.2511 8.6756 8.6805 11.5769 11.8702 12.3204 12.5987 12.9975 13.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.3855 ( 6858 PWs) bands (ev): -43.9342 -43.9342 -16.9458 -16.9434 -15.9889 -15.9860 -15.8167 -15.8145 -15.8058 -15.8028 -14.5914 -14.5334 -14.0126 -13.9472 -13.0557 -13.0539 -12.2233 -12.2195 -12.1941 -12.1926 -5.8366 -5.8335 -2.4823 -2.3852 -2.0560 -1.8981 -1.4107 -1.2026 -0.3070 -0.2697 0.0236 0.0542 0.1095 0.1302 0.4183 0.4566 0.8478 0.8945 1.2921 1.2971 1.5253 1.5551 2.3844 2.4476 2.7869 2.8149 3.2905 3.2965 3.3780 3.3873 3.7019 3.7085 3.8319 3.8409 4.0530 4.0579 4.1588 4.2050 4.7046 4.7363 4.8355 4.8844 6.6205 6.6340 7.2189 7.2290 8.6796 8.6852 11.6491 11.8792 12.4641 12.7577 13.0855 13.4373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.1928 ( 6849 PWs) bands (ev): -43.9342 -43.9342 -16.9052 -16.9018 -15.9902 -15.9829 -15.8206 -15.8095 -15.8049 -15.8019 -14.6831 -14.6047 -14.0704 -13.9802 -13.0204 -13.0179 -12.2133 -12.2089 -12.1770 -12.1758 -5.6887 -5.6815 -2.5536 -2.3926 -2.1926 -2.1154 -1.2689 -1.0762 -0.0820 -0.0689 -0.0313 0.0312 0.0355 0.0861 0.3557 0.3797 0.7431 0.7455 1.1994 1.2072 1.4949 1.4972 2.4813 2.5633 2.5708 2.6110 3.2667 3.2680 3.4080 3.4174 3.8725 3.8747 3.8976 3.9187 3.9413 3.9465 4.1363 4.1800 4.7781 4.7858 4.9342 5.0013 6.6111 6.6158 7.3322 7.3370 8.7400 8.7443 11.4989 11.8234 12.2031 12.2362 13.0309 13.3792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.3855 ( 6864 PWs) bands (ev): -43.9342 -43.9342 -16.8928 -16.8888 -15.9893 -15.9882 -15.8168 -15.8150 -15.8069 -15.8060 -14.6802 -14.6000 -14.0530 -13.9629 -13.0377 -13.0354 -12.2329 -12.2287 -12.1959 -12.1946 -5.6829 -5.6756 -2.5413 -2.4155 -2.1785 -2.0629 -1.2535 -1.0637 -0.0952 -0.0732 -0.0318 0.0519 0.0625 0.0689 0.4317 0.4631 0.7022 0.7065 1.2376 1.2538 1.4694 1.4696 2.4811 2.5463 2.6199 2.6412 3.3486 3.3546 3.3828 3.3945 3.8374 3.8404 3.9054 3.9109 3.9675 3.9814 4.0777 4.1375 4.7781 4.7886 4.8700 4.9461 6.5065 6.5163 7.2942 7.2954 8.7130 8.7172 11.6399 11.8602 12.3405 12.4915 13.0662 13.4422 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 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 5.7066 ev ! total energy = -425.17671550 Ry Harris-Foulkes estimate = -425.17671551 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.26114202 Ry hartree contribution = 152.63153187 Ry xc contribution = -117.53044124 Ry ewald contribution = -238.01666412 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaNiIO6.save init_run : 6.28s CPU 3.30s WALL ( 1 calls) electrons : 197.33s CPU 104.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.98s CPU 2.56s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 167.02s CPU 88.45s WALL ( 13 calls) sum_band : 26.82s CPU 14.27s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.16s CPU 0.08s WALL ( 14 calls) newd : 3.13s CPU 1.83s WALL ( 14 calls) mix_rho : 0.20s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.36s WALL ( 729 calls) cegterg : 161.97s CPU 85.89s WALL ( 351 calls) Called by sum_band: sum_band:bec : 3.45s CPU 1.74s WALL ( 351 calls) addusdens : 1.58s CPU 0.99s WALL ( 13 calls) Called by *egterg: h_psi : 101.80s CPU 53.96s WALL ( 1504 calls) s_psi : 6.80s CPU 3.46s WALL ( 1504 calls) g_psi : 0.24s CPU 0.10s WALL ( 1126 calls) cdiaghg : 37.76s CPU 20.21s WALL ( 1477 calls) cegterg:over : 7.17s CPU 3.68s WALL ( 1126 calls) cegterg:upda : 5.55s CPU 2.89s WALL ( 1126 calls) cegterg:last : 1.69s CPU 0.98s WALL ( 351 calls) cdiaghg:chol : 2.01s CPU 1.14s WALL ( 1477 calls) cdiaghg:inve : 1.26s CPU 0.69s WALL ( 1477 calls) cdiaghg:para : 2.25s CPU 1.29s WALL ( 2954 calls) Called by h_psi: h_psi:vloc : 86.54s CPU 46.18s WALL ( 1504 calls) h_psi:vnl : 14.88s CPU 7.60s WALL ( 1504 calls) add_vuspsi : 8.15s CPU 4.17s WALL ( 1504 calls) General routines calbec : 9.33s CPU 4.72s WALL ( 1855 calls) fft : 0.59s CPU 0.30s WALL ( 418 calls) ffts : 0.08s CPU 0.05s WALL ( 108 calls) fftw : 98.81s CPU 52.64s WALL ( 324644 calls) interpolate : 0.19s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 50.18s CPU 26.61s WALL ( 325170 calls) PWSCF : 3m28.89s CPU 1m55.49s WALL This run was terminated on: 4: 1:54 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=