Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 0:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 24 6 4899 1238 178 Max 62 25 7 4908 1263 189 Sum 4425 1791 501 352899 90161 13253 bravais-lattice index = 14 lattice parameter (alat) = 7.9712 a.u. unit-cell volume = 2139.7492 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 7.971242 celldm(2)= 1.915201 celldm(3)= 2.205822 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.915201 0.000000 ) a(3) = ( 0.000000 0.000000 2.205822 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.522138 -0.000000 ) b(3) = ( 0.000000 0.000000 0.453346 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 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 1283 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 Cl 7.00 35.45300 Cl( 1.00) Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9576004 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1029112 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9576004 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.1029112 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9576004 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.1029112 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9576004 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1029112 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1511152), wk = 0.0317460 k( 3) = ( 0.0000000 0.1740462 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1740462 0.1511152), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.1511152), wk = 0.0634921 k( 7) = ( 0.1428571 0.1740462 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1740462 0.1511152), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.1511152), wk = 0.0634921 k( 11) = ( 0.2857143 0.1740462 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1740462 0.1511152), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.1511152), wk = 0.0634921 k( 15) = ( 0.4285714 0.1740462 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1740462 0.1511152), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 352899 G-vectors FFT dimensions: ( 60, 108, 120) Smooth grid: 90161 G-vectors FFT dimensions: ( 36, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 320, 134) NL pseudopotentials 0.80 Mb ( 160, 328) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 4908) G-vector shells 0.02 Mb ( 2485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 320, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 111.99625, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -840.96285627 Ry Harris-Foulkes estimate = -841.60136807 Ry estimated scf accuracy < 0.86047489 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.2 total cpu time spent up to now is 38.3 secs total energy = -841.13984718 Ry Harris-Foulkes estimate = -841.60557298 Ry estimated scf accuracy < 0.93523130 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 48.6 secs total energy = -841.34638972 Ry Harris-Foulkes estimate = -841.35205548 Ry estimated scf accuracy < 0.01251874 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 4.6 total cpu time spent up to now is 63.1 secs total energy = -841.34935646 Ry Harris-Foulkes estimate = -841.35214037 Ry estimated scf accuracy < 0.00609457 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 2.5 total cpu time spent up to now is 73.9 secs total energy = -841.35068027 Ry Harris-Foulkes estimate = -841.35091849 Ry estimated scf accuracy < 0.00052512 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 2.6 total cpu time spent up to now is 84.7 secs total energy = -841.35080329 Ry Harris-Foulkes estimate = -841.35081771 Ry estimated scf accuracy < 0.00002975 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 95.3 secs total energy = -841.35081077 Ry Harris-Foulkes estimate = -841.35081062 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 108.3 secs total energy = -841.35081106 Ry Harris-Foulkes estimate = -841.35081106 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 2.1 total cpu time spent up to now is 119.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11281 PWs) bands (ev): -17.2950 -17.2950 -17.2950 -17.2950 -17.2948 -17.2948 -17.2946 -17.2946 -17.2737 -17.2737 -17.2732 -17.2732 -17.2718 -17.2718 -17.2717 -17.2717 -14.3244 -14.3244 -14.3235 -14.3235 -14.3215 -14.3215 -14.3209 -14.3209 -14.3084 -14.3084 -14.3071 -14.3071 -14.2988 -14.2988 -14.2982 -14.2982 -14.2944 -14.2944 -14.2938 -14.2938 -14.2825 -14.2825 -14.2806 -14.2806 -8.1023 -8.1023 -7.7524 -7.7524 -7.4936 -7.4936 -7.4023 -7.4023 -6.4773 -6.4773 -6.2088 -6.2088 -5.3316 -5.3316 -5.0643 -5.0643 -3.1259 -3.1259 -3.0306 -3.0306 -2.0091 -2.0091 -1.2736 -1.2736 2.6292 2.6292 2.6777 2.6777 3.0865 3.0865 3.2423 3.2423 3.5983 3.5983 3.7985 3.7985 3.9181 3.9181 4.1153 4.1153 4.1907 4.1907 4.3918 4.3918 4.4100 4.4100 4.5989 4.5989 4.7192 4.7192 4.8550 4.8550 4.9940 4.9940 5.0986 5.0986 5.3489 5.3489 5.5458 5.5458 5.5497 5.5497 5.6986 5.6986 5.7302 5.7302 6.2011 6.2011 6.2799 6.2799 6.4202 6.4202 7.7146 7.7146 8.3883 8.3883 8.4280 8.4280 9.3005 9.3005 9.4102 9.4102 9.8640 9.8640 10.1303 10.1303 10.1735 10.1735 10.3831 10.3831 10.6975 10.6975 11.7089 11.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1511 ( 11298 PWs) bands (ev): -17.2950 -17.2950 -17.2949 -17.2949 -17.2948 -17.2948 -17.2947 -17.2947 -17.2736 -17.2736 -17.2734 -17.2734 -17.2718 -17.2718 -17.2717 -17.2717 -14.3242 -14.3242 -14.3237 -14.3237 -14.3213 -14.3213 -14.3210 -14.3210 -14.3081 -14.3081 -14.3074 -14.3074 -14.2986 -14.2986 -14.2983 -14.2983 -14.2943 -14.2943 -14.2939 -14.2939 -14.2820 -14.2820 -14.2811 -14.2811 -8.0266 -8.0266 -7.8535 -7.8535 -7.4718 -7.4718 -7.4269 -7.4269 -6.4118 -6.4118 -6.2801 -6.2801 -5.2322 -5.2322 -5.0978 -5.0978 -3.1498 -3.1498 -3.0973 -3.0973 -1.7916 -1.7916 -1.4277 -1.4277 2.4204 2.4204 2.4896 2.4896 3.1535 3.1535 3.4013 3.4013 3.6534 3.6534 3.7321 3.7321 3.8653 3.8653 4.1590 4.1590 4.3214 4.3214 4.3437 4.3437 4.4889 4.4889 4.7074 4.7074 4.7353 4.7353 5.0016 5.0016 5.0774 5.0774 5.1810 5.1810 5.2635 5.2635 5.3391 5.3391 5.5373 5.5373 5.6409 5.6409 5.8559 5.8559 6.1199 6.1199 6.3453 6.3453 6.3933 6.3933 7.8502 7.8502 8.2028 8.2028 8.7409 8.7409 9.1357 9.1357 9.4616 9.4616 9.7504 9.7504 9.8950 9.8950 9.9990 9.9990 10.6781 10.6781 10.8319 10.8319 11.3477 11.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1740-0.0000 ( 11265 PWs) bands (ev): -17.2950 -17.2950 -17.2950 -17.2950 -17.2947 -17.2947 -17.2947 -17.2947 -17.2736 -17.2736 -17.2734 -17.2734 -17.2718 -17.2718 -17.2717 -17.2717 -14.3242 -14.3242 -14.3237 -14.3237 -14.3213 -14.3213 -14.3209 -14.3209 -14.3084 -14.3084 -14.3077 -14.3077 -14.2984 -14.2984 -14.2981 -14.2981 -14.2945 -14.2945 -14.2942 -14.2942 -14.2818 -14.2818 -14.2809 -14.2809 -7.9884 -7.9884 -7.7464 -7.7464 -7.6091 -7.6091 -7.4863 -7.4863 -6.3805 -6.3805 -6.2603 -6.2603 -5.2551 -5.2551 -5.1257 -5.1257 -3.0578 -3.0578 -3.0016 -3.0016 -1.8703 -1.8703 -1.4963 -1.4963 2.6618 2.6618 2.7159 2.7159 3.1806 3.1806 3.3777 3.3777 3.5320 3.5320 3.6942 3.6942 3.7666 3.7666 3.8446 3.8446 3.9030 3.9030 4.1943 4.1943 4.4221 4.4221 4.4743 4.4743 4.8308 4.8308 5.0256 5.0256 5.0493 5.0493 5.2708 5.2708 5.5761 5.5761 5.6305 5.6305 5.7058 5.7058 5.7926 5.7926 5.8872 5.8872 6.1389 6.1389 6.3722 6.3722 6.4161 6.4161 7.6989 7.6989 8.0325 8.0325 8.6511 8.6511 9.1476 9.1476 9.4291 9.4291 9.7294 9.7294 10.0642 10.0642 10.2208 10.2208 10.2940 10.2940 10.7524 10.7524 11.3341 11.3341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1740 0.1511 ( 11290 PWs) bands (ev): -17.2950 -17.2950 -17.2949 -17.2949 -17.2948 -17.2948 -17.2948 -17.2948 -17.2735 -17.2735 -17.2734 -17.2734 -17.2718 -17.2718 -17.2717 -17.2717 -14.3241 -14.3241 -14.3238 -14.3238 -14.3212 -14.3212 -14.3210 -14.3210 -14.3082 -14.3082 -14.3079 -14.3079 -14.2984 -14.2984 -14.2982 -14.2982 -14.2944 -14.2944 -14.2942 -14.2942 -14.2816 -14.2816 -14.2811 -14.2811 -7.9206 -7.9206 -7.7813 -7.7813 -7.6195 -7.6195 -7.5377 -7.5377 -6.3486 -6.3486 -6.2892 -6.2892 -5.1961 -5.1961 -5.1308 -5.1308 -3.0559 -3.0559 -3.0152 -3.0152 -1.7967 -1.7967 -1.6051 -1.6051 2.5577 2.5577 2.6809 2.6809 3.2848 3.2848 3.4033 3.4033 3.4723 3.4723 3.5724 3.5724 3.7827 3.7827 3.8854 3.8854 3.9761 3.9761 4.1432 4.1432 4.2928 4.2928 4.4086 4.4086 5.1125 5.1125 5.1989 5.1989 5.2377 5.2377 5.3693 5.3693 5.5080 5.5080 5.5665 5.5665 5.6768 5.6768 5.7607 5.7607 5.9390 5.9390 6.0292 6.0292 6.3929 6.3929 6.4348 6.4348 7.7386 7.7386 7.9318 7.9318 8.7553 8.7553 9.0109 9.0109 9.4718 9.4718 9.6170 9.6170 10.0316 10.0316 10.0977 10.0977 10.4637 10.4637 10.6715 10.6715 11.1594 11.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 11291 PWs) bands (ev): -17.2958 -17.2958 -17.2953 -17.2953 -17.2945 -17.2945 -17.2943 -17.2943 -17.2733 -17.2733 -17.2729 -17.2729 -17.2715 -17.2715 -17.2714 -17.2714 -14.3259 -14.3259 -14.3246 -14.3246 -14.3208 -14.3208 -14.3207 -14.3207 -14.3080 -14.3080 -14.3070 -14.3070 -14.2990 -14.2990 -14.2986 -14.2986 -14.2929 -14.2929 -14.2924 -14.2924 -14.2830 -14.2830 -14.2813 -14.2813 -8.0164 -8.0164 -7.6962 -7.6962 -7.4623 -7.4623 -7.3782 -7.3782 -6.3776 -6.3776 -6.1515 -6.1515 -5.2632 -5.2632 -5.0316 -5.0316 -3.2790 -3.2790 -3.1036 -3.1036 -2.0970 -2.0970 -1.4571 -1.4571 2.5485 2.5485 2.6003 2.6003 2.8709 2.8709 3.0436 3.0436 3.3592 3.3592 3.5517 3.5517 3.7394 3.7394 3.9671 3.9671 4.0612 4.0612 4.2119 4.2119 4.3347 4.3347 4.3980 4.3980 4.4607 4.4607 5.0358 5.0358 5.1055 5.1055 5.3286 5.3286 5.4001 5.4001 5.4970 5.4970 5.6106 5.6106 5.7527 5.7527 6.0042 6.0042 6.0627 6.0627 6.2107 6.2107 6.2946 6.2946 8.0975 8.0975 8.4918 8.4918 8.7137 8.7137 9.3599 9.3599 9.7170 9.7170 10.1066 10.1066 10.1685 10.1685 10.3437 10.3437 10.4359 10.4359 10.8822 10.8822 11.4841 11.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1511 ( 11293 PWs) bands (ev): -17.2957 -17.2957 -17.2954 -17.2954 -17.2944 -17.2944 -17.2943 -17.2943 -17.2732 -17.2732 -17.2730 -17.2730 -17.2715 -17.2715 -17.2714 -17.2714 -14.3255 -14.3255 -14.3249 -14.3249 -14.3208 -14.3208 -14.3207 -14.3207 -14.3081 -14.3081 -14.3070 -14.3070 -14.2992 -14.2992 -14.2984 -14.2984 -14.2928 -14.2928 -14.2925 -14.2925 -14.2825 -14.2825 -14.2817 -14.2817 -7.9457 -7.9457 -7.7866 -7.7866 -7.4422 -7.4422 -7.4009 -7.4009 -6.3252 -6.3252 -6.2135 -6.2135 -5.1754 -5.1754 -5.0602 -5.0602 -3.2709 -3.2709 -3.1795 -3.1795 -1.9145 -1.9145 -1.5972 -1.5972 2.4397 2.4397 2.5238 2.5238 3.0217 3.0217 3.0891 3.0891 3.3892 3.3892 3.4911 3.4911 3.6533 3.6533 3.7642 3.7642 3.8957 3.8957 4.0220 4.0220 4.2617 4.2617 4.4216 4.4216 4.9589 4.9589 5.1880 5.1880 5.3528 5.3528 5.4239 5.4239 5.5093 5.5093 5.5811 5.5811 5.6463 5.6463 5.7411 5.7411 5.9894 5.9894 6.0127 6.0127 6.1690 6.1690 6.2473 6.2473 8.0105 8.0105 8.2977 8.2977 8.8630 8.8630 9.2655 9.2655 9.5181 9.5181 9.8909 9.8909 10.2614 10.2614 10.4169 10.4169 10.5290 10.5290 10.8490 10.8490 11.3443 11.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1740-0.0000 ( 11265 PWs) bands (ev): -17.2958 -17.2958 -17.2953 -17.2953 -17.2944 -17.2944 -17.2943 -17.2943 -17.2732 -17.2732 -17.2730 -17.2730 -17.2715 -17.2715 -17.2714 -17.2714 -14.3257 -14.3257 -14.3246 -14.3246 -14.3208 -14.3208 -14.3207 -14.3207 -14.3081 -14.3081 -14.3075 -14.3075 -14.2990 -14.2990 -14.2983 -14.2983 -14.2931 -14.2931 -14.2927 -14.2927 -14.2824 -14.2824 -14.2815 -14.2815 -7.9108 -7.9108 -7.6950 -7.6950 -7.5549 -7.5549 -7.4506 -7.4506 -6.3056 -6.3056 -6.2018 -6.2018 -5.1983 -5.1983 -5.0849 -5.0849 -3.1913 -3.1913 -3.0941 -3.0941 -1.9786 -1.9786 -1.6495 -1.6495 2.5429 2.5429 2.7165 2.7165 2.9132 2.9132 3.1361 3.1361 3.2793 3.2793 3.3956 3.3956 3.4568 3.4568 3.7272 3.7272 4.0245 4.0245 4.2107 4.2107 4.4162 4.4162 4.6658 4.6658 4.7753 4.7753 4.8652 4.8652 5.1821 5.1821 5.2859 5.2859 5.3563 5.3563 5.4783 5.4783 5.7449 5.7449 5.8046 5.8046 5.9345 5.9345 5.9978 5.9978 6.3210 6.3210 6.3638 6.3638 8.0462 8.0462 8.3970 8.3970 8.8229 8.8229 9.1481 9.1481 9.6234 9.6234 9.7305 9.7305 10.0548 10.0548 10.4857 10.4857 10.6801 10.6801 11.0026 11.0026 11.2503 11.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1740 0.1511 ( 11279 PWs) bands (ev): -17.2957 -17.2957 -17.2954 -17.2954 -17.2944 -17.2944 -17.2943 -17.2943 -17.2732 -17.2732 -17.2731 -17.2731 -17.2715 -17.2715 -17.2714 -17.2714 -14.3254 -14.3254 -14.3249 -14.3249 -14.3208 -14.3208 -14.3207 -14.3207 -14.3081 -14.3081 -14.3075 -14.3075 -14.2989 -14.2989 -14.2984 -14.2984 -14.2930 -14.2930 -14.2927 -14.2927 -14.2821 -14.2821 -14.2817 -14.2817 -7.8485 -7.8485 -7.7249 -7.7249 -7.5647 -7.5647 -7.4954 -7.4954 -6.2816 -6.2816 -6.2300 -6.2300 -5.1456 -5.1456 -5.0890 -5.0890 -3.1710 -3.1710 -3.1135 -3.1135 -1.9149 -1.9149 -1.7458 -1.7458 2.5101 2.5101 2.5689 2.5689 2.9513 2.9513 3.0408 3.0408 3.2710 3.2710 3.3724 3.3724 3.6479 3.6479 3.7286 3.7286 4.0111 4.0111 4.2464 4.2464 4.4076 4.4076 4.5243 4.5243 4.8558 4.8558 5.0108 5.0108 5.1835 5.1835 5.3288 5.3288 5.4742 5.4742 5.5898 5.5898 5.7085 5.7085 5.7585 5.7585 5.9943 5.9943 6.0274 6.0274 6.2745 6.2745 6.2948 6.2948 8.0316 8.0316 8.2476 8.2476 8.9385 8.9385 9.1423 9.1423 9.6653 9.6653 9.8155 9.8155 10.1248 10.1248 10.4726 10.4726 10.6197 10.6197 10.8079 10.8079 11.1426 11.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 11257 PWs) bands (ev): -17.2964 -17.2964 -17.2956 -17.2956 -17.2948 -17.2948 -17.2943 -17.2943 -17.2723 -17.2723 -17.2720 -17.2720 -17.2708 -17.2708 -17.2707 -17.2707 -14.3285 -14.3285 -14.3267 -14.3267 -14.3237 -14.3237 -14.3229 -14.3229 -14.3060 -14.3060 -14.3052 -14.3052 -14.3001 -14.3001 -14.2993 -14.2993 -14.2887 -14.2887 -14.2880 -14.2880 -14.2831 -14.2831 -14.2819 -14.2819 -7.7907 -7.7907 -7.5586 -7.5586 -7.3957 -7.3957 -7.3373 -7.3373 -6.0912 -6.0912 -5.9845 -5.9845 -5.1772 -5.1772 -5.0217 -5.0217 -3.5137 -3.5137 -3.2278 -3.2278 -2.3748 -2.3748 -1.9888 -1.9888 2.0640 2.0640 2.3025 2.3025 2.6824 2.6824 2.8494 2.8494 3.0260 3.0260 3.1911 3.1911 3.3645 3.3645 3.4774 3.4774 4.0011 4.0011 4.2857 4.2857 4.4011 4.4011 4.5153 4.5153 4.5985 4.5985 4.6217 4.6217 4.9123 4.9123 5.1985 5.1985 5.4078 5.4078 5.4848 5.4848 5.6225 5.6225 5.7331 5.7331 5.9137 5.9137 5.9789 5.9789 6.1636 6.1636 6.2010 6.2010 8.5736 8.5736 8.8911 8.8911 9.1190 9.1190 9.3616 9.3616 9.9570 9.9570 10.2151 10.2151 10.4460 10.4460 10.7782 10.7782 10.8772 10.8772 11.2308 11.2308 11.3527 11.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1511 ( 11288 PWs) bands (ev): -17.2962 -17.2962 -17.2958 -17.2958 -17.2947 -17.2947 -17.2944 -17.2944 -17.2723 -17.2723 -17.2720 -17.2720 -17.2708 -17.2708 -17.2707 -17.2707 -14.3281 -14.3281 -14.3271 -14.3271 -14.3236 -14.3236 -14.3230 -14.3230 -14.3063 -14.3063 -14.3048 -14.3048 -14.3003 -14.3003 -14.2991 -14.2991 -14.2886 -14.2886 -14.2882 -14.2882 -14.2828 -14.2828 -14.2821 -14.2821 -7.7362 -7.7362 -7.6201 -7.6201 -7.3816 -7.3816 -7.3526 -7.3526 -6.0748 -6.0748 -6.0203 -6.0203 -5.1200 -5.1200 -5.0447 -5.0447 -3.4539 -3.4539 -3.3085 -3.3085 -2.2645 -2.2645 -2.0715 -2.0715 2.2250 2.2250 2.4253 2.4253 2.6263 2.6263 2.7594 2.7594 2.8490 2.8490 2.9915 2.9915 3.2824 3.2824 3.3642 3.3642 3.7323 3.7323 3.9413 3.9413 4.4571 4.4571 4.5720 4.5720 4.9726 4.9726 5.1197 5.1197 5.2794 5.2794 5.3851 5.3851 5.5092 5.5092 5.5312 5.5312 5.6779 5.6779 5.7370 5.7370 5.7991 5.7991 5.9160 5.9160 6.0527 6.0527 6.2203 6.2203 8.2239 8.2239 8.5955 8.5955 9.1618 9.1618 9.3567 9.3567 9.8342 9.8342 10.3236 10.3236 10.6318 10.6318 10.7759 10.7759 10.9106 10.9106 11.1308 11.1308 11.3864 11.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1740-0.0000 ( 11256 PWs) bands (ev): -17.2964 -17.2964 -17.2956 -17.2956 -17.2948 -17.2948 -17.2943 -17.2943 -17.2722 -17.2722 -17.2721 -17.2721 -17.2708 -17.2708 -17.2707 -17.2707 -14.3281 -14.3281 -14.3269 -14.3269 -14.3236 -14.3236 -14.3230 -14.3230 -14.3060 -14.3060 -14.3056 -14.3056 -14.3001 -14.3001 -14.2991 -14.2991 -14.2887 -14.2887 -14.2883 -14.2883 -14.2827 -14.2827 -14.2820 -14.2820 -7.7116 -7.7116 -7.5661 -7.5661 -7.4394 -7.4394 -7.3795 -7.3795 -6.0759 -6.0759 -6.0237 -6.0237 -5.1355 -5.1355 -5.0571 -5.0571 -3.4102 -3.4102 -3.2582 -3.2582 -2.3059 -2.3059 -2.1024 -2.1024 2.1703 2.1703 2.4216 2.4216 2.5857 2.5857 2.8184 2.8184 3.0945 3.0945 3.2820 3.2820 3.4039 3.4039 3.5424 3.5424 3.7975 3.7975 4.0317 4.0317 4.3242 4.3242 4.4494 4.4494 4.5744 4.5744 4.7563 4.7563 5.1374 5.1374 5.1904 5.1904 5.2921 5.2921 5.3793 5.3793 5.5921 5.5921 5.7385 5.7385 5.8659 5.8659 5.9569 5.9569 6.1396 6.1396 6.2494 6.2494 8.3358 8.3358 8.9950 8.9950 9.1793 9.1793 9.3037 9.3037 9.7994 9.7994 10.3764 10.3764 10.6451 10.6451 10.8467 10.8467 10.9712 10.9712 11.2356 11.2357 11.5417 11.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1740 0.1511 ( 11271 PWs) bands (ev): -17.2962 -17.2962 -17.2958 -17.2958 -17.2947 -17.2947 -17.2944 -17.2944 -17.2722 -17.2722 -17.2721 -17.2721 -17.2708 -17.2708 -17.2707 -17.2707 -14.3279 -14.3279 -14.3272 -14.3272 -14.3235 -14.3235 -14.3231 -14.3231 -14.3062 -14.3062 -14.3055 -14.3055 -14.3000 -14.3000 -14.2992 -14.2992 -14.2886 -14.2886 -14.2884 -14.2884 -14.2825 -14.2825 -14.2821 -14.2821 -7.6664 -7.6664 -7.5848 -7.5848 -7.4457 -7.4457 -7.4067 -7.4067 -6.0725 -6.0725 -6.0457 -6.0457 -5.1019 -5.1019 -5.0639 -5.0639 -3.3606 -3.3606 -3.2797 -3.2797 -2.2650 -2.2650 -2.1595 -2.1595 2.2716 2.2716 2.3789 2.3789 2.5520 2.5520 2.6905 2.6905 3.0012 3.0012 3.2401 3.2401 3.3652 3.3652 3.4486 3.4486 3.6778 3.6778 3.9465 3.9465 4.4074 4.4074 4.5582 4.5582 4.7978 4.7978 5.0107 5.0107 5.1780 5.1780 5.2705 5.2705 5.3876 5.3876 5.4729 5.4729 5.6038 5.6038 5.6814 5.6814 5.8463 5.8463 5.9592 5.9592 6.0621 6.0621 6.1704 6.1704 8.4010 8.4010 8.8801 8.8801 9.1917 9.1917 9.3274 9.3274 9.8747 9.8747 10.3573 10.3573 10.6059 10.6059 10.8706 10.8706 10.9555 10.9555 11.0363 11.0363 11.3167 11.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 11260 PWs) bands (ev): -17.2963 -17.2963 -17.2957 -17.2957 -17.2955 -17.2955 -17.2949 -17.2949 -17.2711 -17.2711 -17.2709 -17.2709 -17.2706 -17.2706 -17.2704 -17.2704 -14.3302 -14.3302 -14.3287 -14.3287 -14.3280 -14.3280 -14.3269 -14.3269 -14.3032 -14.3032 -14.3023 -14.3023 -14.3012 -14.3012 -14.3003 -14.3003 -14.2845 -14.2845 -14.2837 -14.2837 -14.2828 -14.2828 -14.2818 -14.2818 -7.5272 -7.5272 -7.4205 -7.4205 -7.3622 -7.3622 -7.3620 -7.3620 -5.7097 -5.7097 -5.6680 -5.6680 -5.3623 -5.3623 -5.2397 -5.2397 -3.3298 -3.3298 -3.1444 -3.1444 -2.7893 -2.7893 -2.7103 -2.7103 1.7901 1.7901 1.9223 1.9223 2.4116 2.4116 2.5552 2.5552 3.0854 3.0854 3.2200 3.2200 3.3586 3.3586 3.4676 3.4676 3.8471 3.8471 3.9688 3.9688 4.2124 4.2124 4.3868 4.3868 4.7765 4.7765 4.8497 4.8497 4.8980 4.8980 5.1848 5.1848 5.2534 5.2534 5.3892 5.3892 5.5738 5.5738 5.6501 5.6501 5.7770 5.7770 5.8380 5.8380 6.0025 6.0025 6.0401 6.0401 8.6378 8.6378 8.7960 8.7960 9.5462 9.5462 9.7924 9.7924 10.0256 10.0256 10.1872 10.1872 10.3082 10.3082 10.6005 10.6005 11.2027 11.2027 11.4536 11.4536 11.8646 11.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1511 ( 11242 PWs) bands (ev): -17.2961 -17.2961 -17.2957 -17.2957 -17.2954 -17.2954 -17.2951 -17.2951 -17.2712 -17.2712 -17.2709 -17.2709 -17.2706 -17.2706 -17.2703 -17.2703 -14.3299 -14.3299 -14.3289 -14.3289 -14.3279 -14.3279 -14.3271 -14.3271 -14.3035 -14.3035 -14.3021 -14.3021 -14.3014 -14.3014 -14.3001 -14.3001 -14.2844 -14.2844 -14.2840 -14.2840 -14.2823 -14.2823 -14.2819 -14.2819 -7.5006 -7.5006 -7.4477 -7.4477 -7.3608 -7.3608 -7.3597 -7.3597 -5.7154 -5.7154 -5.6981 -5.6981 -5.3216 -5.3216 -5.2642 -5.2642 -3.2777 -3.2777 -3.1857 -3.1857 -2.7504 -2.7504 -2.7089 -2.7089 1.9398 1.9398 2.0597 2.0597 2.2496 2.2496 2.3939 2.3939 2.7825 2.7825 2.9092 2.9092 3.2413 3.2413 3.4129 3.4129 3.9853 3.9853 4.1129 4.1129 4.3586 4.3586 4.7496 4.7496 4.8485 4.8485 4.9738 4.9738 5.1233 5.1233 5.1735 5.1735 5.2409 5.2409 5.3969 5.3969 5.5675 5.5675 5.6247 5.6247 5.6842 5.6842 5.7666 5.7666 5.9756 5.9756 6.1099 6.1099 8.5421 8.5421 8.9060 8.9060 9.2672 9.2672 9.5758 9.5758 9.9197 9.9197 10.2338 10.2338 10.6819 10.6819 10.8610 10.8610 11.1589 11.1589 11.2759 11.2759 11.7583 11.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1740-0.0000 ( 11271 PWs) bands (ev): -17.2963 -17.2963 -17.2956 -17.2956 -17.2955 -17.2955 -17.2949 -17.2949 -17.2711 -17.2711 -17.2709 -17.2709 -17.2706 -17.2706 -17.2704 -17.2704 -14.3299 -14.3299 -14.3287 -14.3287 -14.3281 -14.3281 -14.3271 -14.3271 -14.3032 -14.3032 -14.3025 -14.3025 -14.3012 -14.3012 -14.3003 -14.3003 -14.2843 -14.2843 -14.2839 -14.2839 -14.2825 -14.2825 -14.2820 -14.2820 -7.4905 -7.4905 -7.4299 -7.4299 -7.3748 -7.3748 -7.3672 -7.3672 -5.7152 -5.7152 -5.6955 -5.6955 -5.3340 -5.3340 -5.2725 -5.2725 -3.2742 -3.2742 -3.1768 -3.1768 -2.7772 -2.7772 -2.7344 -2.7344 1.9793 1.9793 2.1354 2.1354 2.4089 2.4089 2.5308 2.5308 3.1082 3.1082 3.2523 3.2523 3.3866 3.3866 3.5518 3.5518 3.7785 3.7785 4.0026 4.0026 4.0810 4.0810 4.3339 4.3339 4.5807 4.5807 4.6659 4.6659 4.8726 4.8726 4.9503 4.9503 5.0921 5.0921 5.2755 5.2755 5.3696 5.3696 5.5638 5.5638 5.8030 5.8030 6.0210 6.0210 6.0542 6.0542 6.1263 6.1263 8.7943 8.7943 9.1634 9.1634 9.4866 9.4866 9.6683 9.6683 10.1419 10.1419 10.5565 10.5565 10.6759 10.6759 10.7794 10.7794 11.1967 11.1967 11.3575 11.3575 11.5385 11.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1740 0.1511 ( 11259 PWs) bands (ev): -17.2961 -17.2961 -17.2957 -17.2957 -17.2954 -17.2954 -17.2951 -17.2951 -17.2711 -17.2711 -17.2710 -17.2710 -17.2705 -17.2705 -17.2704 -17.2704 -14.3297 -14.3297 -14.3291 -14.3291 -14.3278 -14.3278 -14.3272 -14.3272 -14.3033 -14.3033 -14.3025 -14.3025 -14.3011 -14.3011 -14.3004 -14.3004 -14.2843 -14.2843 -14.2841 -14.2841 -14.2822 -14.2822 -14.2820 -14.2820 -7.4709 -7.4709 -7.4382 -7.4382 -7.3782 -7.3782 -7.3712 -7.3712 -5.7219 -5.7219 -5.7131 -5.7131 -5.3177 -5.3177 -5.2881 -5.2881 -3.2323 -3.2323 -3.1822 -3.1822 -2.7592 -2.7592 -2.7347 -2.7347 2.1143 2.1143 2.2123 2.2123 2.3475 2.3475 2.4547 2.4547 2.9166 2.9166 3.0270 3.0270 3.3196 3.3196 3.4055 3.4055 3.7001 3.7001 3.7517 3.7517 4.1371 4.1371 4.3157 4.3157 4.6235 4.6235 4.8774 4.8774 5.0459 5.0459 5.2511 5.2511 5.3320 5.3320 5.4808 5.4808 5.5696 5.5696 5.6151 5.6151 5.7690 5.7690 5.9196 5.9196 6.0254 6.0254 6.1465 6.1465 8.7647 8.7647 9.0271 9.0271 9.2662 9.2662 9.4214 9.4214 10.0795 10.0795 10.3796 10.3796 10.8155 10.8155 10.8832 10.8832 11.1728 11.1728 11.2917 11.2917 11.4807 11.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3270 ev ! total energy = -841.35081107 Ry Harris-Foulkes estimate = -841.35081107 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.77328990 Ry hartree contribution = 186.73899872 Ry xc contribution = -198.07668894 Ry ewald contribution = -569.23983095 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BiSeCl.save init_run : 3.83s CPU 4.00s WALL ( 1 calls) electrons : 109.52s CPU 112.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.12s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 92.09s CPU 93.06s WALL ( 10 calls) sum_band : 15.56s CPU 16.51s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 1.75s CPU 2.64s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 336 calls) cegterg : 89.75s CPU 90.63s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.63s WALL ( 160 calls) addusdens : 1.20s CPU 2.00s WALL ( 10 calls) Called by *egterg: h_psi : 60.04s CPU 60.89s WALL ( 593 calls) s_psi : 5.04s CPU 5.03s WALL ( 593 calls) g_psi : 0.04s CPU 0.06s WALL ( 417 calls) cdiaghg : 18.41s CPU 18.50s WALL ( 561 calls) cegterg:over : 3.54s CPU 3.57s WALL ( 417 calls) cegterg:upda : 2.05s CPU 2.02s WALL ( 417 calls) cegterg:last : 0.96s CPU 0.98s WALL ( 160 calls) cdiaghg:chol : 0.81s CPU 0.76s WALL ( 561 calls) cdiaghg:inve : 0.54s CPU 0.61s WALL ( 561 calls) cdiaghg:para : 1.30s CPU 1.28s WALL ( 1122 calls) Called by h_psi: h_psi:vloc : 51.39s CPU 52.20s WALL ( 593 calls) h_psi:vnl : 8.50s CPU 8.56s WALL ( 593 calls) add_vuspsi : 4.33s CPU 4.36s WALL ( 593 calls) General routines calbec : 5.77s CPU 5.81s WALL ( 753 calls) fft : 0.48s CPU 0.47s WALL ( 304 calls) ffts : 0.02s CPU 0.04s WALL ( 80 calls) fftw : 58.87s CPU 59.76s WALL ( 263236 calls) interpolate : 0.11s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 39.12s CPU 39.63s WALL ( 263620 calls) PWSCF : 2m 1.27s CPU 2m 6.81s WALL This run was terminated on: 0: 2:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=