Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 18 5 5123 824 131 Max 64 19 6 5132 841 140 Sum 2295 677 207 184539 29913 4869 bravais-lattice index = 14 lattice parameter (alat) = 6.2361 a.u. unit-cell volume = 665.8536 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 6.236096 celldm(2)= 1.145455 celldm(3)= 2.396970 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 1.145455 0.000000 ) a(3) = ( 0.000000 0.000000 2.396970 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.873016 -0.000000 ) b(3) = ( 0.000000 0.000000 0.417193 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) Cl 7.00 35.45300 Cl( 1.00) V 13.00 50.94150 V( 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5727273 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5727273 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5727273 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5727273 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1390645), wk = 0.0158730 k( 3) = ( 0.0000000 0.1455026 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1455026 0.1390645), wk = 0.0317460 k( 5) = ( 0.0000000 0.2910053 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2910053 0.1390645), wk = 0.0317460 k( 7) = ( 0.0000000 -0.4365079 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4365079 0.1390645), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1390645), wk = 0.0317460 k( 11) = ( 0.1428571 0.1455026 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1455026 0.1390645), wk = 0.0634921 k( 13) = ( 0.1428571 0.2910053 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2910053 0.1390645), wk = 0.0634921 k( 15) = ( 0.1428571 -0.4365079 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4365079 0.1390645), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1390645), wk = 0.0317460 k( 19) = ( 0.2857143 0.1455026 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1455026 0.1390645), wk = 0.0634921 k( 21) = ( 0.2857143 0.2910053 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2910053 0.1390645), wk = 0.0634921 k( 23) = ( 0.2857143 -0.4365079 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4365079 0.1390645), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1390645), wk = 0.0317460 k( 27) = ( 0.4285714 0.1455026 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1455026 0.1390645), wk = 0.0634921 k( 29) = ( 0.4285714 0.2910053 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2910053 0.1390645), wk = 0.0634921 k( 31) = ( 0.4285714 -0.4365079 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4365079 0.1390645), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0317460 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0634921 k( 13) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0634921 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0634921 k( 21) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0634921 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0634921 k( 29) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0634921 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 Dense grid: 184539 G-vectors FFT dimensions: ( 54, 60, 125) Smooth grid: 29913 G-vectors FFT dimensions: ( 27, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 230, 62) NL pseudopotentials 0.29 Mb ( 115, 164) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5126) G-vector shells 0.02 Mb ( 2595) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 230, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99817, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.8 secs total energy = -424.69546456 Ry Harris-Foulkes estimate = -425.72085935 Ry estimated scf accuracy < 1.29416339 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 5.1 total cpu time spent up to now is 14.0 secs total energy = -422.59330289 Ry Harris-Foulkes estimate = -427.35881843 Ry estimated scf accuracy < 20.14415301 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.5 total cpu time spent up to now is 19.9 secs total energy = -425.50129110 Ry Harris-Foulkes estimate = -425.60569876 Ry estimated scf accuracy < 0.43331866 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-04, avg # of iterations = 2.6 total cpu time spent up to now is 23.4 secs total energy = -425.51389157 Ry Harris-Foulkes estimate = -425.54153006 Ry estimated scf accuracy < 0.16652338 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 1.9 total cpu time spent up to now is 26.6 secs total energy = -425.49600423 Ry Harris-Foulkes estimate = -425.52324445 Ry estimated scf accuracy < 0.09810367 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.7 total cpu time spent up to now is 30.6 secs total energy = -425.51031385 Ry Harris-Foulkes estimate = -425.51082553 Ry estimated scf accuracy < 0.00246585 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-06, avg # of iterations = 4.8 total cpu time spent up to now is 36.1 secs total energy = -425.51125259 Ry Harris-Foulkes estimate = -425.51130729 Ry estimated scf accuracy < 0.00027310 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-07, avg # of iterations = 3.6 total cpu time spent up to now is 40.2 secs total energy = -425.51128650 Ry Harris-Foulkes estimate = -425.51130172 Ry estimated scf accuracy < 0.00003410 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-08, avg # of iterations = 4.5 total cpu time spent up to now is 45.2 secs total energy = -425.51129732 Ry Harris-Foulkes estimate = -425.51130047 Ry estimated scf accuracy < 0.00001072 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 1.8 total cpu time spent up to now is 48.7 secs total energy = -425.51129787 Ry Harris-Foulkes estimate = -425.51129825 Ry estimated scf accuracy < 0.00000184 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 4.4 total cpu time spent up to now is 53.6 secs total energy = -425.51129875 Ry Harris-Foulkes estimate = -425.51129881 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 56.9 secs total energy = -425.51129872 Ry Harris-Foulkes estimate = -425.51129877 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 3.9 total cpu time spent up to now is 61.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3735 PWs) bands (ev): -57.4888 -57.4888 -57.4647 -57.4647 -31.9183 -31.9183 -31.8435 -31.8435 -31.1484 -31.1484 -31.0730 -31.0730 -31.0057 -31.0057 -30.9135 -30.9135 -12.7085 -12.7085 -11.5357 -11.5357 -8.5960 -8.5960 -8.4387 -8.4387 0.6513 0.6513 0.9834 0.9834 1.4064 1.4064 1.4672 1.4672 3.0354 3.0354 3.0759 3.0759 3.8785 3.8785 3.9601 3.9601 4.0275 4.0275 4.2768 4.2768 4.3430 4.3430 4.6992 4.6992 7.1403 7.1403 7.6404 7.6404 7.6453 7.6453 8.0520 8.0520 8.8679 8.8679 9.2092 9.2092 9.5777 9.5777 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1391 ( 3735 PWs) bands (ev): -57.4888 -57.4888 -57.4647 -57.4647 -31.9183 -31.9183 -31.8435 -31.8435 -31.1484 -31.1484 -31.0730 -31.0730 -31.0057 -31.0057 -30.9135 -30.9135 -12.7079 -12.7079 -11.5357 -11.5357 -8.6494 -8.6494 -8.3831 -8.3831 0.6513 0.6513 0.8131 0.8131 1.4085 1.4085 1.6428 1.6428 3.0450 3.0450 3.3019 3.3019 3.8322 3.8322 3.9689 3.9689 4.0419 4.0419 4.1047 4.1047 4.2960 4.2960 4.6194 4.6194 7.1404 7.1404 7.6381 7.6381 7.6715 7.6715 8.0519 8.0519 8.8187 8.8187 9.2572 9.2572 9.5408 9.5408 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1455-0.0000 ( 3734 PWs) bands (ev): -57.4870 -57.4870 -57.4661 -57.4661 -31.9176 -31.9176 -31.8529 -31.8529 -31.1496 -31.1496 -31.0883 -31.0883 -30.9933 -30.9933 -30.9177 -30.9177 -12.5654 -12.5654 -11.5281 -11.5281 -8.5551 -8.5551 -8.4191 -8.4191 0.3720 0.3720 1.2911 1.2911 1.4423 1.4423 1.4576 1.4576 2.8798 2.8798 2.9613 2.9613 3.6102 3.6102 3.7450 3.7450 3.9787 3.9787 4.0304 4.0304 4.3072 4.3072 4.5307 4.5307 7.4994 7.4994 7.6054 7.6054 7.7217 7.7217 8.1111 8.1111 8.4597 8.4597 8.6696 8.6696 9.9018 9.9018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1455 0.1391 ( 3721 PWs) bands (ev): -57.4870 -57.4870 -57.4661 -57.4661 -31.9176 -31.9176 -31.8529 -31.8529 -31.1496 -31.1496 -31.0883 -31.0883 -30.9933 -30.9933 -30.9178 -30.9178 -12.5649 -12.5649 -11.5281 -11.5281 -8.6034 -8.6034 -8.3693 -8.3693 0.3472 0.3472 1.1804 1.1804 1.4514 1.4514 1.6231 1.6231 2.8617 2.8617 3.0535 3.0535 3.4812 3.4812 3.6054 3.6054 4.0438 4.0438 4.1277 4.1277 4.3491 4.3491 4.4623 4.4623 7.4950 7.4950 7.6052 7.6052 7.7399 7.7399 8.1125 8.1125 8.3985 8.3985 8.7196 8.7196 9.8402 9.8402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2910-0.0000 ( 3736 PWs) bands (ev): -57.4821 -57.4821 -57.4700 -57.4700 -31.9127 -31.9127 -31.8755 -31.8755 -31.1489 -31.1489 -31.1160 -31.1160 -30.9707 -30.9707 -30.9299 -30.9299 -12.2081 -12.2081 -11.5830 -11.5830 -8.4637 -8.4637 -8.3853 -8.3853 0.3664 0.3664 1.3926 1.3926 1.4553 1.4553 1.6075 1.6075 2.1551 2.1551 2.4047 2.4047 3.3393 3.3393 3.3999 3.3999 3.7022 3.7022 4.1050 4.1050 4.1608 4.1608 4.3326 4.3326 7.5237 7.5237 7.5961 7.5961 8.0393 8.0393 8.2292 8.2292 8.3185 8.3185 8.5286 8.5286 9.9986 9.9986 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 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2910 0.1391 ( 3747 PWs) bands (ev): -57.4821 -57.4821 -57.4700 -57.4700 -31.9127 -31.9127 -31.8755 -31.8755 -31.1489 -31.1489 -31.1160 -31.1160 -30.9707 -30.9707 -30.9299 -30.9299 -12.2078 -12.2078 -11.5830 -11.5830 -8.4944 -8.4944 -8.3549 -8.3549 0.3662 0.3662 1.4488 1.4488 1.5774 1.5774 1.6094 1.6094 2.1751 2.1751 2.3999 2.3999 2.8276 2.8276 3.0424 3.0424 4.1312 4.1312 4.2117 4.2117 4.2771 4.2771 4.4476 4.4476 7.5215 7.5215 7.5944 7.5944 8.0302 8.0302 8.2244 8.2244 8.2566 8.2566 8.5571 8.5571 9.8954 9.8954 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 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4365 0.0000 ( 3716 PWs) bands (ev): -57.4758 -57.4758 -57.4758 -57.4758 -31.8986 -31.8986 -31.8986 -31.8986 -31.1383 -31.1383 -31.1383 -31.1383 -30.9483 -30.9483 -30.9483 -30.9483 -11.8198 -11.8198 -11.8198 -11.8198 -8.3921 -8.3921 -8.3921 -8.3921 0.9672 0.9672 0.9672 0.9672 1.4399 1.4399 1.4399 1.4399 1.9274 1.9274 1.9274 1.9274 3.2954 3.2954 3.2954 3.2954 3.8612 3.8612 3.8612 3.8612 4.2073 4.2073 4.2073 4.2073 7.4672 7.4672 7.4672 7.4672 8.2684 8.2684 8.2684 8.2684 8.5203 8.5203 8.5203 8.5203 10.1861 10.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4365 0.1391 ( 3730 PWs) bands (ev): -57.4758 -57.4758 -57.4758 -57.4758 -31.8986 -31.8986 -31.8986 -31.8986 -31.1383 -31.1383 -31.1383 -31.1383 -30.9483 -30.9483 -30.9483 -30.9483 -11.8197 -11.8197 -11.8197 -11.8197 -8.3927 -8.3927 -8.3927 -8.3927 1.0051 1.0051 1.0051 1.0051 1.5404 1.5404 1.5404 1.5404 1.9268 1.9268 1.9268 1.9268 2.7382 2.7382 2.7382 2.7382 4.1968 4.1968 4.1968 4.1968 4.3660 4.3660 4.3660 4.3660 7.4547 7.4547 7.4547 7.4547 8.2630 8.2630 8.2630 8.2630 8.4856 8.4856 8.4856 8.4856 10.1540 10.1540 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 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 ( 3740 PWs) bands (ev): -57.4867 -57.4867 -57.4650 -57.4650 -31.9189 -31.9189 -31.8518 -31.8518 -31.1522 -31.1522 -31.0871 -31.0871 -30.9985 -30.9985 -30.9172 -30.9172 -12.6263 -12.6263 -11.5713 -11.5713 -8.5325 -8.5325 -8.3773 -8.3773 0.7553 0.7553 0.9214 0.9214 1.4660 1.4660 1.6716 1.6716 2.7451 2.7451 3.4014 3.4014 3.4657 3.4657 3.5990 3.5990 4.0290 4.0290 4.0661 4.0661 4.2735 4.2735 4.3636 4.3636 7.2713 7.2713 7.8800 7.8800 7.8905 7.8905 8.0351 8.0351 8.8065 8.8065 9.1334 9.1334 9.4555 9.4555 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 0.9990 0.9990 0.9978 0.9978 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1391 ( 3731 PWs) bands (ev): -57.4867 -57.4867 -57.4650 -57.4650 -31.9189 -31.9189 -31.8518 -31.8518 -31.1522 -31.1522 -31.0871 -31.0871 -30.9985 -30.9985 -30.9172 -30.9172 -12.6259 -12.6259 -11.5713 -11.5713 -8.5729 -8.5729 -8.3356 -8.3356 0.7553 0.7553 0.8574 0.8574 1.4990 1.4990 1.6792 1.6792 2.8900 2.8900 3.2740 3.2740 3.5812 3.5812 3.6650 3.6650 3.8566 3.8566 4.1010 4.1010 4.2186 4.2186 4.3469 4.3469 7.2612 7.2612 7.8780 7.8780 7.9152 7.9152 8.0443 8.0443 8.7740 8.7740 9.1645 9.1645 9.5062 9.5062 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 0.9991 0.9991 0.9867 0.9867 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1455-0.0000 ( 3732 PWs) bands (ev): -57.4850 -57.4850 -57.4662 -57.4662 -31.9186 -31.9186 -31.8605 -31.8605 -31.1539 -31.1539 -31.0990 -31.0990 -30.9894 -30.9894 -30.9213 -30.9213 -12.4881 -12.4881 -11.5545 -11.5545 -8.4927 -8.4927 -8.3582 -8.3582 0.4810 0.4810 1.0564 1.0564 1.4901 1.4901 1.8375 1.8375 2.4358 2.4358 3.3288 3.3288 3.3995 3.3995 3.4641 3.4641 3.8346 3.8346 3.8459 3.8459 4.2407 4.2407 4.3039 4.3039 7.5454 7.5454 7.8617 7.8617 7.9624 7.9624 8.0768 8.0768 8.3782 8.3782 8.6242 8.6242 9.5995 9.5995 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 0.9997 0.9997 0.6988 0.6988 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1455 0.1391 ( 3729 PWs) bands (ev): -57.4850 -57.4850 -57.4662 -57.4662 -31.9186 -31.9186 -31.8605 -31.8605 -31.1539 -31.1539 -31.0990 -31.0990 -30.9894 -30.9894 -30.9213 -30.9213 -12.4877 -12.4877 -11.5545 -11.5545 -8.5293 -8.5293 -8.3208 -8.3208 0.4657 0.4657 1.0421 1.0421 1.5907 1.5907 1.7636 1.7636 2.4665 2.4665 3.2801 3.2801 3.3269 3.3269 3.6011 3.6011 3.7170 3.7170 4.0283 4.0283 4.0848 4.0848 4.3268 4.3268 7.5500 7.5500 7.8846 7.8846 7.9565 7.9565 8.0870 8.0870 8.3451 8.3451 8.6607 8.6607 9.6515 9.6515 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 0.9986 0.9986 0.7804 0.7804 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2910-0.0000 ( 3730 PWs) bands (ev): -57.4805 -57.4805 -57.4696 -57.4696 -31.9151 -31.9151 -31.8813 -31.8813 -31.1545 -31.1545 -31.1223 -31.1223 -30.9707 -30.9707 -30.9327 -30.9327 -12.1467 -12.1467 -11.5832 -11.5832 -8.4037 -8.4037 -8.3260 -8.3260 0.3941 0.3941 1.2193 1.2193 1.5250 1.5250 1.6443 1.6443 1.9667 1.9667 2.6637 2.6637 3.3882 3.3882 3.4399 3.4399 3.5762 3.5762 3.6321 3.6321 4.0339 4.0339 4.1880 4.1880 7.7843 7.7843 7.8003 7.8003 8.0129 8.0129 8.1967 8.1967 8.2436 8.2436 8.4851 8.4851 9.6801 9.6801 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 0.0534 0.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2910 0.1391 ( 3730 PWs) bands (ev): -57.4805 -57.4805 -57.4696 -57.4696 -31.9151 -31.9151 -31.8813 -31.8813 -31.1545 -31.1545 -31.1223 -31.1223 -30.9707 -30.9707 -30.9327 -30.9327 -12.1464 -12.1464 -11.5832 -11.5832 -8.4270 -8.4270 -8.3030 -8.3030 0.3903 0.3903 1.2487 1.2487 1.6117 1.6117 1.6840 1.6840 1.9315 1.9315 2.6107 2.6107 3.0791 3.0791 3.2776 3.2776 3.5916 3.5916 3.7412 3.7412 4.1502 4.1502 4.3732 4.3732 7.7629 7.7629 7.7801 7.7801 8.0537 8.0537 8.2036 8.2036 8.2457 8.2457 8.5249 8.5249 9.7321 9.7322 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4365 0.0000 ( 3736 PWs) bands (ev): -57.4748 -57.4748 -57.4748 -57.4748 -31.9051 -31.9051 -31.9001 -31.9001 -31.1507 -31.1507 -31.1371 -31.1371 -30.9544 -30.9544 -30.9462 -30.9462 -11.7879 -11.7879 -11.7843 -11.7843 -8.3347 -8.3347 -8.3325 -8.3325 0.8335 0.8335 0.8388 0.8388 1.4378 1.4378 1.4422 1.4422 2.0635 2.0635 2.0711 2.0711 3.3722 3.3722 3.3799 3.3799 3.6345 3.6345 3.6830 3.6830 3.9294 3.9294 3.9819 3.9819 7.6979 7.6979 7.7020 7.7020 8.2189 8.2189 8.2285 8.2285 8.4547 8.4547 8.4657 8.4657 9.8409 9.8444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4365 0.1391 ( 3720 PWs) bands (ev): -57.4748 -57.4748 -57.4748 -57.4748 -31.9051 -31.9051 -31.9001 -31.9001 -31.1507 -31.1507 -31.1371 -31.1371 -30.9544 -30.9544 -30.9462 -30.9462 -11.7878 -11.7878 -11.7842 -11.7842 -8.3352 -8.3352 -8.3329 -8.3329 0.8325 0.8325 0.8378 0.8378 1.5437 1.5437 1.5505 1.5505 2.0384 2.0384 2.0481 2.0481 3.0174 3.0174 3.0208 3.0208 3.6303 3.6303 3.6368 3.6368 4.2675 4.2675 4.2895 4.2895 7.6676 7.6676 7.6706 7.6706 8.2706 8.2706 8.2707 8.2707 8.4679 8.4679 8.4708 8.4708 9.8544 9.8551 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 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 ( 3736 PWs) bands (ev): -57.4812 -57.4812 -57.4661 -57.4661 -31.9189 -31.9189 -31.8729 -31.8729 -31.1598 -31.1598 -31.1171 -31.1171 -30.9821 -30.9821 -30.9271 -30.9271 -12.4121 -12.4121 -11.6855 -11.6855 -8.3696 -8.3696 -8.2379 -8.2379 0.9102 0.9102 1.0635 1.0635 1.4415 1.4415 2.0705 2.0705 2.4497 2.4497 2.6668 2.6668 2.9488 2.9488 3.0354 3.0354 3.7483 3.7483 3.9729 3.9729 4.2524 4.2524 4.4796 4.4796 7.5439 7.5439 7.9947 7.9947 8.1123 8.1123 8.1672 8.1672 8.6617 8.6617 8.9195 8.9195 9.3827 9.3827 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 0.1766 0.1766 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 0.1391 ( 3738 PWs) bands (ev): -57.4812 -57.4812 -57.4662 -57.4662 -31.9189 -31.9189 -31.8729 -31.8729 -31.1598 -31.1598 -31.1171 -31.1171 -30.9821 -30.9821 -30.9271 -30.9271 -12.4119 -12.4119 -11.6855 -11.6855 -8.3839 -8.3839 -8.2237 -8.2237 0.9021 0.9021 1.0636 1.0636 1.5365 1.5365 2.0554 2.0554 2.3600 2.3600 2.5857 2.5857 2.9451 2.9451 3.0408 3.0408 3.8544 3.8544 3.9753 3.9753 4.2826 4.2826 4.4568 4.4568 7.5184 7.5184 8.0151 8.0151 8.0690 8.0690 8.1985 8.1985 8.6609 8.6609 8.9184 8.9184 9.2750 9.2750 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 0.0459 0.0459 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1455-0.0000 ( 3739 PWs) bands (ev): -57.4799 -57.4799 -57.4669 -57.4669 -31.9199 -31.9199 -31.8799 -31.8799 -31.1624 -31.1624 -31.1239 -31.1239 -30.9780 -30.9780 -30.9306 -30.9306 -12.2884 -12.2884 -11.6447 -11.6447 -8.3331 -8.3331 -8.2183 -8.2183 0.6825 0.6825 1.0077 1.0077 1.5006 1.5006 2.0366 2.0366 2.3043 2.3043 2.4992 2.4992 2.6771 2.6771 3.3754 3.3754 3.7050 3.7050 4.0323 4.0323 4.0657 4.0657 4.3525 4.3525 7.7162 7.7162 8.0011 8.0011 8.1038 8.1038 8.1965 8.1965 8.2483 8.2483 8.4826 8.4826 9.4859 9.4861 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 0.1184 0.1184 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1455 0.1391 ( 3734 PWs) bands (ev): -57.4799 -57.4799 -57.4669 -57.4669 -31.9199 -31.9199 -31.8799 -31.8799 -31.1624 -31.1624 -31.1239 -31.1239 -30.9780 -30.9780 -30.9306 -30.9306 -12.2883 -12.2883 -11.6447 -11.6447 -8.3459 -8.3459 -8.2056 -8.2056 0.6840 0.6840 1.0081 1.0081 1.5827 1.5827 2.0298 2.0298 2.2168 2.2168 2.4770 2.4770 2.6327 2.6327 3.4031 3.4031 3.7949 3.7949 3.9903 3.9903 4.1118 4.1118 4.2974 4.2974 7.7135 7.7135 8.0280 8.0280 8.1081 8.1081 8.1576 8.1576 8.2788 8.2788 8.4846 8.4846 9.3859 9.3859 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 0.0183 0.0183 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2910-0.0000 ( 3742 PWs) bands (ev): -57.4767 -57.4767 -57.4692 -57.4692 -31.9199 -31.9199 -31.8961 -31.8961 -31.1655 -31.1655 -31.1390 -31.1390 -30.9679 -30.9679 -30.9397 -30.9397 -11.9937 -11.9937 -11.6041 -11.6041 -8.2519 -8.2519 -8.1847 -8.1847 0.2974 0.2974 0.9876 0.9876 1.3099 1.3099 1.8171 1.8171 2.4574 2.4574 2.5888 2.5888 2.6508 2.6508 2.9048 2.9048 3.5307 3.5307 3.7632 3.7632 4.0012 4.0012 4.1035 4.1035 7.8563 7.8563 7.8940 7.8940 8.0453 8.0453 8.2622 8.2622 8.2872 8.2872 8.4056 8.4056 9.5696 9.5697 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 0.9998 0.9998 0.9972 0.9972 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2910 0.1391 ( 3749 PWs) bands (ev): -57.4767 -57.4767 -57.4692 -57.4692 -31.9199 -31.9199 -31.8961 -31.8961 -31.1655 -31.1655 -31.1390 -31.1390 -30.9679 -30.9679 -30.9397 -30.9397 -11.9936 -11.9936 -11.6040 -11.6040 -8.2599 -8.2599 -8.1769 -8.1769 0.2971 0.2971 0.9794 0.9794 1.3302 1.3302 1.9064 1.9064 2.3506 2.3506 2.6102 2.6102 2.6411 2.6411 2.9025 2.9025 3.5106 3.5106 3.7793 3.7793 3.9316 3.9316 4.1224 4.1224 7.8446 7.8446 7.8960 7.8960 8.1321 8.1321 8.2700 8.2700 8.3334 8.3334 8.3913 8.3913 9.5187 9.5187 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 0.9999 0.9999 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4365 0.0000 ( 3736 PWs) bands (ev): -57.4727 -57.4727 -57.4727 -57.4727 -31.9153 -31.9153 -31.9090 -31.9090 -31.1649 -31.1649 -31.1484 -31.1484 -30.9584 -30.9584 -30.9487 -30.9487 -11.7156 -11.7156 -11.7110 -11.7110 -8.1904 -8.1904 -8.1874 -8.1874 0.3847 0.3847 0.3890 0.3890 1.8364 1.8364 1.8408 1.8408 2.3103 2.3103 2.3171 2.3171 2.6476 2.6476 2.6624 2.6624 3.6870 3.6870 3.7168 3.7168 3.8142 3.8142 3.8202 3.8202 7.8243 7.8243 7.8363 7.8363 8.1958 8.1958 8.2270 8.2270 8.4571 8.4571 8.4797 8.4797 9.6849 9.6850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4365 0.1391 ( 3760 PWs) bands (ev): -57.4727 -57.4727 -57.4727 -57.4727 -31.9153 -31.9153 -31.9090 -31.9090 -31.1649 -31.1649 -31.1484 -31.1484 -30.9584 -30.9584 -30.9487 -30.9487 -11.7156 -11.7156 -11.7110 -11.7110 -8.1906 -8.1906 -8.1876 -8.1876 0.3807 0.3807 0.3849 0.3849 1.8957 1.8957 1.9030 1.9030 2.2894 2.2894 2.2996 2.2996 2.6545 2.6545 2.6725 2.6725 3.4966 3.4966 3.5180 3.5180 3.9297 3.9297 3.9361 3.9361 7.8234 7.8234 7.8338 7.8338 8.2920 8.2920 8.3208 8.3208 8.4532 8.4532 8.4742 8.4742 9.6686 9.6687 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 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 ( 3724 PWs) bands (ev): -57.4746 -57.4746 -57.4693 -57.4693 -31.9130 -31.9130 -31.8968 -31.8968 -31.1602 -31.1602 -31.1454 -31.1454 -30.9616 -30.9616 -30.9422 -30.9422 -12.1397 -12.1397 -11.8816 -11.8816 -8.1982 -8.1982 -8.1428 -8.1428 1.0337 1.0337 1.2845 1.2845 1.5603 1.5603 1.7217 1.7217 1.8267 1.8267 2.2148 2.2148 3.0061 3.0061 3.1610 3.1610 3.4830 3.4830 3.6966 3.6966 4.4546 4.4546 4.5446 4.5446 7.8046 7.8046 7.9489 7.9489 8.1450 8.1450 8.1964 8.1964 8.5583 8.5583 8.6600 8.6600 9.5787 9.5787 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 0.8621 0.8621 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 0.1391 ( 3735 PWs) bands (ev): -57.4746 -57.4746 -57.4693 -57.4693 -31.9130 -31.9130 -31.8968 -31.8968 -31.1602 -31.1602 -31.1454 -31.1454 -30.9616 -30.9616 -30.9422 -30.9422 -12.1396 -12.1396 -11.8816 -11.8816 -8.1987 -8.1987 -8.1425 -8.1425 1.0127 1.0127 1.2572 1.2572 1.5604 1.5604 1.7906 1.7906 1.8784 1.8784 2.2139 2.2139 2.8618 2.8618 3.1976 3.1976 3.5392 3.5392 3.6677 3.6677 4.4691 4.4691 4.5323 4.5323 7.7847 7.7847 7.9648 7.9648 8.1238 8.1238 8.1965 8.1965 8.5689 8.5689 8.6514 8.6514 9.4343 9.4343 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 0.6595 0.6595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1455-0.0000 ( 3739 PWs) bands (ev): -57.4740 -57.4740 -57.4694 -57.4694 -31.9161 -31.9161 -31.9013 -31.9013 -31.1651 -31.1651 -31.1477 -31.1477 -30.9618 -30.9618 -30.9439 -30.9439 -12.0394 -12.0394 -11.8106 -11.8106 -8.1671 -8.1671 -8.1186 -8.1186 0.7937 0.7937 1.1396 1.1396 1.3353 1.3353 1.6665 1.6665 1.9349 1.9349 2.0215 2.0215 3.1565 3.1565 3.1935 3.1935 3.6802 3.6802 3.7555 3.7555 4.2559 4.2559 4.3818 4.3818 7.8993 7.8993 7.9597 7.9597 8.0300 8.0300 8.1453 8.1453 8.2975 8.2975 8.3377 8.3377 9.7109 9.7119 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 0.9958 0.9958 0.7381 0.7381 0.0158 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1455 0.1391 ( 3738 PWs) bands (ev): -57.4740 -57.4740 -57.4694 -57.4694 -31.9161 -31.9161 -31.9013 -31.9013 -31.1651 -31.1651 -31.1477 -31.1477 -30.9618 -30.9618 -30.9439 -30.9439 -12.0393 -12.0393 -11.8106 -11.8106 -8.1675 -8.1675 -8.1184 -8.1184 0.7901 0.7901 1.1099 1.1099 1.3497 1.3497 1.7172 1.7172 1.9483 1.9483 2.0412 2.0412 2.9588 2.9588 3.2728 3.2728 3.6897 3.6897 3.7694 3.7694 4.3047 4.3047 4.3612 4.3612 7.8919 7.8919 7.9803 7.9803 8.0305 8.0305 8.1341 8.1341 8.2880 8.2880 8.3232 8.3232 9.5450 9.5450 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 0.9976 0.9976 0.3822 0.3822 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2910-0.0000 ( 3758 PWs) bands (ev): -57.4725 -57.4725 -57.4699 -57.4699 -31.9213 -31.9213 -31.9117 -31.9117 -31.1708 -31.1708 -31.1562 -31.1562 -30.9604 -30.9604 -30.9486 -30.9486 -11.8182 -11.8182 -11.6794 -11.6794 -8.1008 -8.1008 -8.0720 -8.0720 0.2008 0.2008 0.4287 0.4287 1.6675 1.6675 1.9314 1.9314 2.0834 2.0834 2.0946 2.0946 3.0432 3.0432 3.2135 3.2135 3.2864 3.2864 3.5867 3.5867 3.9360 3.9360 4.1067 4.1067 7.7898 7.7898 7.8226 7.8226 8.1260 8.1260 8.1747 8.1747 8.4035 8.4035 8.4392 8.4392 9.7821 9.7821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2910 0.1391 ( 3750 PWs) bands (ev): -57.4725 -57.4725 -57.4699 -57.4699 -31.9213 -31.9213 -31.9117 -31.9117 -31.1708 -31.1708 -31.1562 -31.1562 -30.9605 -30.9605 -30.9486 -30.9486 -11.8182 -11.8182 -11.6794 -11.6794 -8.1009 -8.1009 -8.0720 -8.0720 0.2076 0.2076 0.4286 0.4286 1.6763 1.6763 1.9183 1.9183 2.0677 2.0677 2.1583 2.1583 2.9274 2.9274 3.1728 3.1728 3.2945 3.2945 3.6040 3.6040 4.0127 4.0127 4.1152 4.1152 7.7946 7.7946 7.8255 7.8255 8.1434 8.1434 8.1855 8.1855 8.3735 8.3735 8.4115 8.4115 9.6731 9.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4365 0.0000 ( 3782 PWs) bands (ev): -57.4710 -57.4710 -57.4710 -57.4710 -31.9219 -31.9219 -31.9191 -31.9191 -31.1706 -31.1706 -31.1634 -31.1634 -30.9573 -30.9573 -30.9532 -30.9532 -11.6591 -11.6591 -11.6571 -11.6571 -8.0583 -8.0583 -8.0569 -8.0569 0.0283 0.0283 0.0299 0.0299 2.0811 2.0811 2.0830 2.0830 2.3588 2.3588 2.3708 2.3708 2.5824 2.5824 2.6042 2.6042 3.3564 3.3564 3.3722 3.3722 3.8510 3.8510 3.8528 3.8528 7.8153 7.8153 7.8261 7.8261 8.1659 8.1659 8.1844 8.1844 8.5713 8.5713 8.5789 8.5789 9.8394 9.8421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4365 0.1391 ( 3758 PWs) bands (ev): -57.4710 -57.4710 -57.4710 -57.4710 -31.9219 -31.9219 -31.9191 -31.9191 -31.1706 -31.1706 -31.1634 -31.1634 -30.9573 -30.9573 -30.9532 -30.9532 -11.6591 -11.6591 -11.6571 -11.6571 -8.0583 -8.0583 -8.0569 -8.0569 0.0342 0.0342 0.0357 0.0357 2.0985 2.0985 2.1000 2.1000 2.3525 2.3525 2.3626 2.3626 2.5468 2.5468 2.5665 2.5665 3.3366 3.3366 3.3507 3.3507 3.8956 3.8956 3.8963 3.8963 7.8140 7.8140 7.8249 7.8249 8.1883 8.1883 8.2045 8.2045 8.5419 8.5419 8.5468 8.5468 9.8294 9.8338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9738 ev ! total energy = -425.51129875 Ry Harris-Foulkes estimate = -425.51129876 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -378.33977574 Ry hartree contribution = 207.56646419 Ry xc contribution = -77.17452301 Ry ewald contribution = -177.56306135 Ry smearing contrib. (-TS) = -0.00040284 Ry convergence has been achieved in 13 iterations Writing output data file VClO.save init_run : 1.68s CPU 1.94s WALL ( 1 calls) electrons : 53.08s CPU 57.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.13s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 42.76s CPU 44.25s WALL ( 13 calls) sum_band : 8.10s CPU 9.21s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.12s WALL ( 14 calls) newd : 2.07s CPU 3.29s WALL ( 14 calls) mix_rho : 0.07s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 864 calls) cegterg : 40.86s CPU 41.46s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.89s WALL ( 416 calls) addusdens : 1.42s CPU 2.46s WALL ( 13 calls) Called by *egterg: h_psi : 21.78s CPU 22.24s WALL ( 1883 calls) s_psi : 1.86s CPU 1.96s WALL ( 1883 calls) g_psi : 0.08s CPU 0.06s WALL ( 1435 calls) cdiaghg : 13.65s CPU 13.70s WALL ( 1851 calls) cegterg:over : 1.52s CPU 1.49s WALL ( 1435 calls) cegterg:upda : 1.26s CPU 1.28s WALL ( 1435 calls) cegterg:last : 0.42s CPU 0.42s WALL ( 416 calls) cdiaghg:chol : 0.76s CPU 0.80s WALL ( 1851 calls) cdiaghg:inve : 0.56s CPU 0.52s WALL ( 1851 calls) cdiaghg:para : 0.81s CPU 0.87s WALL ( 3702 calls) Called by h_psi: h_psi:vloc : 17.12s CPU 17.59s WALL ( 1883 calls) h_psi:vnl : 4.61s CPU 4.57s WALL ( 1883 calls) add_vuspsi : 2.36s CPU 2.37s WALL ( 1883 calls) General routines calbec : 3.09s CPU 2.92s WALL ( 2299 calls) fft : 0.31s CPU 0.32s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 17.61s CPU 18.03s WALL ( 331620 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 9.03s CPU 9.11s WALL ( 332146 calls) PWSCF : 0m58.30s CPU 1m 5.33s WALL This run was terminated on: 17: 6:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=