Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:55:46 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 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 45 26 7 3547 1539 235 Max 46 27 8 3558 1562 244 Sum 1639 945 273 127823 55753 8643 bravais-lattice index = 14 lattice parameter (alat) = 8.0043 a.u. unit-cell volume = 1280.3706 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 8.004287 celldm(2)= 1.000000 celldm(3)= 2.539376 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.182545 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.182545 0.983197 0.000000 ) a(3) = ( 0.000000 0.000000 2.539376 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.185665 -0.000000 ) b(2) = ( 0.000000 1.017090 -0.000000 ) b(3) = ( 0.000000 0.000000 0.393798 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2696879 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2696879 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1312659), wk = 0.0266667 k( 3) = ( 0.0000000 0.2034179 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2034179 0.1312659), wk = 0.0533333 k( 5) = ( 0.0000000 0.4068359 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4068359 0.1312659), wk = 0.0533333 k( 7) = ( 0.2000000 0.0371330 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0371330 0.1312659), wk = 0.0533333 k( 9) = ( 0.2000000 0.2405510 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2405510 0.1312659), wk = 0.0533333 k( 11) = ( 0.2000000 0.4439689 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4439689 0.1312659), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3697029 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3697029 0.1312659), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1662849 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1662849 0.1312659), wk = 0.0533333 k( 17) = ( 0.4000000 0.0742660 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0742660 0.1312659), wk = 0.0533333 k( 19) = ( 0.4000000 0.2776840 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2776840 0.1312659), wk = 0.0533333 k( 21) = ( 0.4000000 0.4811019 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4811019 0.1312659), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3325698 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3325698 0.1312659), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1291519 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1291519 0.1312659), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 127823 G-vectors FFT dimensions: ( 48, 48, 120) Smooth grid: 55753 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 410, 58) NL pseudopotentials 0.43 Mb ( 205, 136) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3552) G-vector shells 0.01 Mb ( 1799) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 410, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.99964, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 24.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 7.7 secs total energy = -150.93928653 Ry Harris-Foulkes estimate = -154.03763744 Ry estimated scf accuracy < 4.64722999 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-03, avg # of iterations = 2.5 total cpu time spent up to now is 11.6 secs total energy = -151.99558765 Ry Harris-Foulkes estimate = -152.56775553 Ry estimated scf accuracy < 0.99740738 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.3 total cpu time spent up to now is 15.6 secs total energy = -152.20039867 Ry Harris-Foulkes estimate = -152.24808781 Ry estimated scf accuracy < 0.08529257 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.1 total cpu time spent up to now is 20.2 secs total energy = -152.21858638 Ry Harris-Foulkes estimate = -152.23510002 Ry estimated scf accuracy < 0.03577611 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23.6 secs total energy = -152.22595415 Ry Harris-Foulkes estimate = -152.22625630 Ry estimated scf accuracy < 0.00057881 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 6.3 total cpu time spent up to now is 30.1 secs total energy = -152.22676895 Ry Harris-Foulkes estimate = -152.22690058 Ry estimated scf accuracy < 0.00037815 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 32.8 secs total energy = -152.22678286 Ry Harris-Foulkes estimate = -152.22680265 Ry estimated scf accuracy < 0.00004371 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36.5 secs total energy = -152.22681450 Ry Harris-Foulkes estimate = -152.22682297 Ry estimated scf accuracy < 0.00003371 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 39.2 secs total energy = -152.22681322 Ry Harris-Foulkes estimate = -152.22681577 Ry estimated scf accuracy < 0.00001141 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 42.4 secs total energy = -152.22681487 Ry Harris-Foulkes estimate = -152.22681513 Ry estimated scf accuracy < 0.00000065 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 46.0 secs total energy = -152.22681501 Ry Harris-Foulkes estimate = -152.22681502 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.2 total cpu time spent up to now is 50.0 secs total energy = -152.22681501 Ry Harris-Foulkes estimate = -152.22681502 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 52.7 secs total energy = -152.22681501 Ry Harris-Foulkes estimate = -152.22681502 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 56.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6971 PWs) bands (ev): -21.5203 -21.5203 -21.5176 -21.5176 -15.4490 -15.4490 -15.3435 -15.3435 -14.7172 -14.7172 -14.5341 -14.5341 -9.3840 -9.3840 -9.1324 -9.1324 -7.8098 -7.8098 -7.7999 -7.7999 -6.8732 -6.8732 -6.8625 -6.8625 -6.5976 -6.5976 -6.5751 -6.5751 -6.2950 -6.2950 -6.1436 -6.1436 -4.6054 -4.6054 -4.5263 -4.5263 -4.3445 -4.3445 -4.3390 -4.3390 -3.8699 -3.8699 -3.7167 -3.7167 -1.0205 -1.0205 -0.7523 -0.7523 3.0857 3.0857 3.1747 3.1747 4.2409 4.2409 5.3059 5.3059 5.5457 5.5457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1313 ( 6954 PWs) bands (ev): -21.5197 -21.5197 -21.5183 -21.5183 -15.4265 -15.4265 -15.3746 -15.3746 -14.6672 -14.6672 -14.5764 -14.5764 -9.3228 -9.3228 -9.1972 -9.1972 -7.8074 -7.8074 -7.8024 -7.8024 -6.8704 -6.8704 -6.8650 -6.8650 -6.5929 -6.5929 -6.5815 -6.5815 -6.2548 -6.2548 -6.1793 -6.1793 -4.5862 -4.5862 -4.5470 -4.5470 -4.3431 -4.3431 -4.3404 -4.3404 -3.8287 -3.8287 -3.7524 -3.7524 -0.9588 -0.9588 -0.8250 -0.8250 3.1073 3.1073 3.1518 3.1518 4.4113 4.4113 4.8401 4.8401 6.1170 6.1170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2034-0.0000 ( 6963 PWs) bands (ev): -21.5119 -21.5119 -21.5095 -21.5095 -15.4489 -15.4489 -15.3595 -15.3595 -14.6818 -14.6818 -14.5297 -14.5297 -9.3664 -9.3664 -9.1560 -9.1560 -7.9287 -7.9287 -7.8959 -7.8959 -6.9507 -6.9507 -6.9023 -6.9023 -6.4853 -6.4853 -6.4630 -6.4630 -6.3376 -6.3376 -6.1633 -6.1633 -4.6804 -4.6804 -4.4994 -4.4994 -4.3366 -4.3366 -4.3261 -4.3261 -3.9628 -3.9628 -3.8575 -3.8575 -0.9023 -0.9023 -0.7008 -0.7008 3.1729 3.1729 3.2811 3.2811 4.7030 4.7030 5.5014 5.5014 5.9233 5.9233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2034 0.1313 ( 6976 PWs) bands (ev): -21.5113 -21.5113 -21.5102 -21.5102 -15.4293 -15.4293 -15.3851 -15.3851 -14.6409 -14.6409 -14.5653 -14.5653 -9.3152 -9.3152 -9.2101 -9.2101 -7.9212 -7.9212 -7.9049 -7.9049 -6.9376 -6.9376 -6.9133 -6.9133 -6.4808 -6.4808 -6.4699 -6.4699 -6.2923 -6.2923 -6.2056 -6.2056 -4.6389 -4.6389 -4.5497 -4.5497 -4.3328 -4.3328 -4.3266 -4.3266 -3.9319 -3.9319 -3.8799 -3.8799 -0.8546 -0.8546 -0.7540 -0.7540 3.2004 3.2004 3.2544 3.2544 4.8356 4.8356 5.1772 5.1772 6.3473 6.3473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4068-0.0000 ( 6973 PWs) bands (ev): -21.4982 -21.4982 -21.4965 -21.4965 -15.4450 -15.4450 -15.3899 -15.3899 -14.6104 -14.6104 -14.5354 -14.5354 -9.3096 -9.3096 -9.2202 -9.2202 -8.0865 -8.0865 -8.0476 -8.0476 -7.0638 -7.0638 -7.0082 -7.0082 -6.3718 -6.3718 -6.2973 -6.2973 -6.2776 -6.2776 -6.2010 -6.2010 -4.7509 -4.7509 -4.4858 -4.4858 -4.3819 -4.3819 -4.3685 -4.3685 -4.0830 -4.0830 -4.0382 -4.0382 -0.7294 -0.7294 -0.6236 -0.6236 3.3691 3.3691 3.4546 3.4546 5.7075 5.7075 6.0839 6.0839 6.5689 6.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4068 0.1313 ( 6964 PWs) bands (ev): -21.4978 -21.4978 -21.4969 -21.4969 -15.4321 -15.4321 -15.4046 -15.4046 -14.5907 -14.5907 -14.5533 -14.5533 -9.2877 -9.2877 -9.2430 -9.2430 -8.0790 -8.0790 -8.0596 -8.0596 -7.0454 -7.0454 -7.0171 -7.0171 -6.3334 -6.3334 -6.2941 -6.2941 -6.2815 -6.2815 -6.2439 -6.2439 -4.6989 -4.6989 -4.5715 -4.5715 -4.3711 -4.3711 -4.3662 -4.3662 -4.0601 -4.0601 -4.0400 -4.0400 -0.7024 -0.7024 -0.6495 -0.6495 3.3909 3.3909 3.4336 3.4336 5.7690 5.7690 5.9393 5.9393 6.7430 6.7430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0371-0.0000 ( 6963 PWs) bands (ev): -21.5119 -21.5119 -21.5095 -21.5095 -15.4489 -15.4489 -15.3595 -15.3595 -14.6818 -14.6818 -14.5297 -14.5297 -9.3664 -9.3664 -9.1560 -9.1560 -7.9287 -7.9287 -7.8959 -7.8959 -6.9507 -6.9507 -6.9023 -6.9023 -6.4853 -6.4853 -6.4630 -6.4630 -6.3376 -6.3376 -6.1633 -6.1633 -4.6804 -4.6804 -4.4994 -4.4994 -4.3366 -4.3366 -4.3261 -4.3261 -3.9628 -3.9628 -3.8575 -3.8575 -0.9023 -0.9023 -0.7008 -0.7008 3.1729 3.1729 3.2811 3.2811 4.7030 4.7030 5.5014 5.5014 5.9233 5.9233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0371 0.1313 ( 6976 PWs) bands (ev): -21.5113 -21.5113 -21.5102 -21.5102 -15.4293 -15.4293 -15.3851 -15.3851 -14.6409 -14.6409 -14.5653 -14.5653 -9.3152 -9.3152 -9.2101 -9.2101 -7.9212 -7.9212 -7.9049 -7.9049 -6.9376 -6.9376 -6.9133 -6.9133 -6.4808 -6.4808 -6.4699 -6.4699 -6.2923 -6.2923 -6.2056 -6.2056 -4.6389 -4.6389 -4.5497 -4.5497 -4.3328 -4.3328 -4.3266 -4.3266 -3.9319 -3.9319 -3.8799 -3.8799 -0.8546 -0.8546 -0.7540 -0.7540 3.2004 3.2004 3.2544 3.2544 4.8356 4.8356 5.1772 5.1772 6.3473 6.3473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2406-0.0000 ( 6947 PWs) bands (ev): -21.5029 -21.5029 -21.5010 -21.5010 -15.4510 -15.4510 -15.3809 -15.3809 -14.6377 -14.6377 -14.5320 -14.5320 -9.3254 -9.3254 -9.1960 -9.1960 -8.0581 -8.0581 -7.9809 -7.9809 -7.0231 -7.0231 -6.9073 -6.9073 -6.4162 -6.4162 -6.3171 -6.3171 -6.2939 -6.2939 -6.2075 -6.2075 -4.7560 -4.7560 -4.4765 -4.4765 -4.2563 -4.2563 -4.2283 -4.2283 -4.1975 -4.1975 -4.1702 -4.1702 -0.7424 -0.7424 -0.6385 -0.6385 3.3440 3.3440 3.4322 3.4322 5.1504 5.1504 5.6946 5.6946 6.2206 6.2206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2406 0.1313 ( 6989 PWs) bands (ev): -21.5024 -21.5024 -21.5015 -21.5015 -15.4350 -15.4350 -15.4001 -15.4001 -14.6098 -14.6098 -14.5571 -14.5571 -9.2941 -9.2941 -9.2294 -9.2294 -8.0402 -8.0402 -8.0017 -8.0017 -6.9929 -6.9929 -6.9351 -6.9351 -6.3660 -6.3660 -6.3143 -6.3143 -6.2987 -6.2987 -6.2554 -6.2554 -4.7009 -4.7009 -4.5661 -4.5661 -4.2492 -4.2492 -4.2351 -4.2351 -4.1703 -4.1703 -4.1615 -4.1615 -0.7161 -0.7161 -0.6642 -0.6642 3.3655 3.3655 3.4096 3.4096 5.2488 5.2488 5.4981 5.4981 6.4887 6.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4440-0.0000 ( 6977 PWs) bands (ev): -21.4911 -21.4911 -21.4895 -21.4895 -15.4386 -15.4386 -15.3941 -15.3941 -14.5781 -14.5781 -14.5299 -14.5299 -9.2805 -9.2805 -9.2426 -9.2426 -8.2261 -8.2261 -8.1355 -8.1355 -7.1277 -7.1277 -6.9908 -6.9908 -6.4278 -6.4278 -6.2673 -6.2673 -6.2492 -6.2492 -6.2456 -6.2456 -4.7735 -4.7735 -4.4964 -4.4964 -4.3619 -4.3619 -4.3018 -4.3018 -4.0979 -4.0979 -4.0919 -4.0919 -0.7083 -0.7083 -0.6081 -0.6081 3.4407 3.4407 3.5988 3.5988 6.0985 6.0985 6.3614 6.3614 6.7450 6.7451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4440 0.1313 ( 6966 PWs) bands (ev): -21.4907 -21.4907 -21.4899 -21.4899 -15.4279 -15.4279 -15.4057 -15.4057 -14.5655 -14.5655 -14.5414 -14.5414 -9.2715 -9.2715 -9.2526 -9.2526 -8.2060 -8.2060 -8.1610 -8.1610 -7.0898 -7.0898 -7.0213 -7.0213 -6.3853 -6.3853 -6.2996 -6.2996 -6.2571 -6.2571 -6.2496 -6.2496 -4.7248 -4.7248 -4.5967 -4.5967 -4.3196 -4.3196 -4.2992 -4.2992 -4.0934 -4.0934 -4.0894 -4.0894 -0.6825 -0.6825 -0.6324 -0.6324 3.4792 3.4792 3.5582 3.5582 6.1487 6.1487 6.2748 6.2748 6.8726 6.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3697 0.0000 ( 6953 PWs) bands (ev): -21.4929 -21.4929 -21.4910 -21.4910 -15.4328 -15.4328 -15.3765 -15.3765 -14.6044 -14.6044 -14.5078 -14.5078 -9.3398 -9.3398 -9.1892 -9.1892 -8.2142 -8.2142 -8.1504 -8.1504 -7.1214 -7.1214 -7.0119 -7.0119 -6.4077 -6.4077 -6.3916 -6.3916 -6.3773 -6.3773 -6.2269 -6.2269 -4.7231 -4.7231 -4.5312 -4.5312 -4.3494 -4.3494 -4.2782 -4.2782 -3.9673 -3.9673 -3.8691 -3.8691 -0.8274 -0.8274 -0.6547 -0.6547 3.3250 3.3250 3.5437 3.5437 5.9311 5.9311 6.3041 6.3041 7.0927 7.0928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3697 0.1313 ( 6956 PWs) bands (ev): -21.4924 -21.4924 -21.4914 -21.4914 -15.4198 -15.4198 -15.3917 -15.3917 -14.5793 -14.5793 -14.5310 -14.5310 -9.3028 -9.3028 -9.2275 -9.2275 -8.2006 -8.2006 -8.1689 -8.1689 -7.0907 -7.0907 -7.0362 -7.0362 -6.4067 -6.4067 -6.4010 -6.4010 -6.3343 -6.3343 -6.2626 -6.2626 -4.6851 -4.6851 -4.5940 -4.5940 -4.3175 -4.3175 -4.2865 -4.2865 -3.9418 -3.9418 -3.8924 -3.8924 -0.7858 -0.7858 -0.6995 -0.6995 3.3778 3.3778 3.4871 3.4871 6.0147 6.0147 6.1935 6.1935 7.1729 7.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1663-0.0000 ( 6945 PWs) bands (ev): -21.5058 -21.5058 -21.5034 -21.5034 -15.4387 -15.4387 -15.3554 -15.3554 -14.6627 -14.6627 -14.5137 -14.5137 -9.3744 -9.3744 -9.1534 -9.1534 -8.0379 -8.0379 -8.0125 -8.0125 -7.0072 -7.0072 -6.9511 -6.9511 -6.5134 -6.5134 -6.5115 -6.5115 -6.3309 -6.3309 -6.1796 -6.1796 -4.6532 -4.6532 -4.5469 -4.5469 -4.3529 -4.3529 -4.3076 -4.3076 -3.8717 -3.8717 -3.7221 -3.7221 -0.9428 -0.9428 -0.7113 -0.7113 3.1383 3.1383 3.3428 3.3428 5.0606 5.0606 5.7402 5.7402 6.3584 6.3584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1663 0.1313 ( 6966 PWs) bands (ev): -21.5052 -21.5052 -21.5040 -21.5040 -15.4203 -15.4203 -15.3791 -15.3791 -14.6230 -14.6230 -14.5489 -14.5489 -9.3205 -9.3205 -9.2101 -9.2101 -8.0325 -8.0325 -8.0200 -8.0200 -6.9921 -6.9921 -6.9644 -6.9644 -6.5134 -6.5134 -6.5117 -6.5117 -6.2914 -6.2914 -6.2161 -6.2161 -4.6320 -4.6320 -4.5809 -4.5809 -4.3346 -4.3346 -4.3134 -4.3134 -3.8332 -3.8332 -3.7583 -3.7583 -0.8889 -0.8889 -0.7734 -0.7734 3.1893 3.1893 3.2914 3.2914 5.1840 5.1840 5.4871 5.4871 6.7314 6.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0743-0.0000 ( 6973 PWs) bands (ev): -21.4982 -21.4982 -21.4965 -21.4965 -15.4450 -15.4450 -15.3899 -15.3899 -14.6104 -14.6104 -14.5354 -14.5354 -9.3096 -9.3096 -9.2202 -9.2202 -8.0865 -8.0865 -8.0476 -8.0476 -7.0638 -7.0638 -7.0082 -7.0082 -6.3718 -6.3718 -6.2973 -6.2973 -6.2776 -6.2776 -6.2010 -6.2010 -4.7509 -4.7509 -4.4858 -4.4858 -4.3819 -4.3819 -4.3685 -4.3685 -4.0830 -4.0830 -4.0382 -4.0382 -0.7294 -0.7294 -0.6236 -0.6236 3.3691 3.3691 3.4546 3.4546 5.7075 5.7075 6.0839 6.0839 6.5689 6.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0743 0.1313 ( 6964 PWs) bands (ev): -21.4978 -21.4978 -21.4969 -21.4969 -15.4321 -15.4321 -15.4046 -15.4046 -14.5907 -14.5907 -14.5533 -14.5533 -9.2877 -9.2877 -9.2430 -9.2430 -8.0790 -8.0790 -8.0596 -8.0596 -7.0454 -7.0454 -7.0171 -7.0171 -6.3334 -6.3334 -6.2941 -6.2941 -6.2815 -6.2815 -6.2439 -6.2439 -4.6989 -4.6989 -4.5715 -4.5715 -4.3711 -4.3711 -4.3662 -4.3662 -4.0601 -4.0601 -4.0400 -4.0400 -0.7024 -0.7024 -0.6495 -0.6495 3.3909 3.3909 3.4336 3.4336 5.7690 5.7690 5.9393 5.9393 6.7430 6.7430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2777-0.0000 ( 6977 PWs) bands (ev): -21.4911 -21.4911 -21.4895 -21.4895 -15.4386 -15.4386 -15.3941 -15.3941 -14.5781 -14.5781 -14.5299 -14.5299 -9.2805 -9.2805 -9.2426 -9.2426 -8.2261 -8.2261 -8.1355 -8.1355 -7.1277 -7.1277 -6.9908 -6.9908 -6.4278 -6.4278 -6.2673 -6.2673 -6.2492 -6.2492 -6.2456 -6.2456 -4.7735 -4.7735 -4.4964 -4.4964 -4.3619 -4.3619 -4.3018 -4.3018 -4.0979 -4.0979 -4.0919 -4.0919 -0.7083 -0.7083 -0.6081 -0.6081 3.4407 3.4407 3.5988 3.5988 6.0985 6.0985 6.3614 6.3614 6.7451 6.7451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2777 0.1313 ( 6966 PWs) bands (ev): -21.4907 -21.4907 -21.4899 -21.4899 -15.4279 -15.4279 -15.4057 -15.4057 -14.5655 -14.5655 -14.5414 -14.5414 -9.2715 -9.2715 -9.2526 -9.2526 -8.2060 -8.2060 -8.1610 -8.1610 -7.0898 -7.0898 -7.0213 -7.0213 -6.3853 -6.3853 -6.2996 -6.2996 -6.2571 -6.2571 -6.2496 -6.2496 -4.7248 -4.7248 -4.5967 -4.5967 -4.3196 -4.3196 -4.2992 -4.2992 -4.0934 -4.0934 -4.0894 -4.0894 -0.6825 -0.6825 -0.6324 -0.6324 3.4792 3.4792 3.5582 3.5582 6.1487 6.1487 6.2748 6.2748 6.8726 6.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4811-0.0000 ( 6963 PWs) bands (ev): -21.4812 -21.4812 -21.4796 -21.4796 -15.4221 -15.4221 -15.3839 -15.3839 -14.5565 -14.5565 -14.4939 -14.4939 -9.3094 -9.3094 -9.2063 -9.2063 -8.4123 -8.4123 -8.2859 -8.2859 -7.2207 -7.2207 -7.0204 -7.0204 -6.4428 -6.4428 -6.3866 -6.3866 -6.3674 -6.3674 -6.2906 -6.2906 -4.7519 -4.7519 -4.5464 -4.5464 -4.2669 -4.2669 -4.0730 -4.0730 -4.0629 -4.0629 -4.0228 -4.0228 -0.8011 -0.8011 -0.6367 -0.6367 3.5078 3.5078 3.7632 3.7632 6.6158 6.6158 6.7829 6.7829 7.1414 7.1415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4811 0.1313 ( 6980 PWs) bands (ev): -21.4808 -21.4808 -21.4800 -21.4800 -15.4130 -15.4130 -15.3939 -15.3939 -14.5404 -14.5404 -14.5091 -14.5091 -9.2842 -9.2842 -9.2326 -9.2326 -8.3840 -8.3840 -8.3212 -8.3212 -7.1674 -7.1674 -7.0676 -7.0676 -6.4252 -6.4252 -6.3971 -6.3971 -6.3520 -6.3520 -6.3121 -6.3121 -4.7132 -4.7132 -4.6166 -4.6166 -4.1972 -4.1972 -4.1021 -4.1021 -4.0591 -4.0591 -4.0347 -4.0347 -0.7612 -0.7612 -0.6790 -0.6790 3.5683 3.5683 3.6958 3.6958 6.7731 6.7731 6.8351 6.8351 7.1019 7.1019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3326-0.0000 ( 6970 PWs) bands (ev): -21.4824 -21.4824 -21.4805 -21.4805 -15.4192 -15.4192 -15.3722 -15.3722 -14.5722 -14.5722 -14.4809 -14.4809 -9.3371 -9.3371 -9.1840 -9.1840 -8.4052 -8.4052 -8.2926 -8.2926 -7.2191 -7.2191 -7.0317 -7.0317 -6.4588 -6.4588 -6.4576 -6.4576 -6.4081 -6.4081 -6.2808 -6.2808 -4.7126 -4.7126 -4.5774 -4.5774 -4.2543 -4.2543 -4.1100 -4.1100 -3.9846 -3.9846 -3.8503 -3.8503 -0.8693 -0.8693 -0.6689 -0.6689 3.4463 3.4463 3.7246 3.7246 6.3449 6.3449 6.7988 6.7988 7.2675 7.2675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3326 0.1313 ( 6978 PWs) bands (ev): -21.4819 -21.4819 -21.4810 -21.4810 -15.4082 -15.4082 -15.3848 -15.3848 -14.5487 -14.5487 -14.5030 -14.5030 -9.2994 -9.2994 -9.2228 -9.2228 -8.3803 -8.3803 -8.3243 -8.3243 -7.1691 -7.1691 -7.0760 -7.0760 -6.4689 -6.4689 -6.4639 -6.4639 -6.3654 -6.3654 -6.3059 -6.3059 -4.6875 -4.6875 -4.6237 -4.6237 -4.2012 -4.2012 -4.1332 -4.1332 -3.9550 -3.9550 -3.8870 -3.8870 -0.8219 -0.8219 -0.7217 -0.7217 3.5120 3.5120 3.6509 3.6509 6.4877 6.4877 6.7161 6.7161 7.3876 7.3880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1292-0.0000 ( 6953 PWs) bands (ev): -21.4929 -21.4929 -21.4910 -21.4910 -15.4328 -15.4328 -15.3765 -15.3765 -14.6044 -14.6044 -14.5078 -14.5078 -9.3398 -9.3398 -9.1892 -9.1892 -8.2142 -8.2142 -8.1504 -8.1504 -7.1214 -7.1214 -7.0119 -7.0119 -6.4077 -6.4077 -6.3916 -6.3916 -6.3773 -6.3773 -6.2269 -6.2269 -4.7231 -4.7231 -4.5312 -4.5312 -4.3494 -4.3494 -4.2782 -4.2782 -3.9673 -3.9673 -3.8691 -3.8691 -0.8274 -0.8274 -0.6547 -0.6547 3.3250 3.3250 3.5437 3.5437 5.9311 5.9311 6.3041 6.3041 7.0928 7.0928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1292 0.1313 ( 6956 PWs) bands (ev): -21.4924 -21.4924 -21.4914 -21.4914 -15.4198 -15.4198 -15.3917 -15.3917 -14.5793 -14.5793 -14.5310 -14.5310 -9.3028 -9.3028 -9.2275 -9.2275 -8.2006 -8.2006 -8.1689 -8.1689 -7.0907 -7.0907 -7.0362 -7.0362 -6.4067 -6.4067 -6.4010 -6.4010 -6.3343 -6.3343 -6.2626 -6.2626 -4.6851 -4.6851 -4.5940 -4.5940 -4.3175 -4.3175 -4.2865 -4.2865 -3.9418 -3.9418 -3.8924 -3.8924 -0.7858 -0.7858 -0.6995 -0.6995 3.3778 3.3778 3.4871 3.4871 6.0147 6.0147 6.1935 6.1935 7.1729 7.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1745 ev ! total energy = -152.22681501 Ry Harris-Foulkes estimate = -152.22681501 Ry estimated scf accuracy < 2.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -139.08772856 Ry hartree contribution = 84.65432089 Ry xc contribution = -53.45967649 Ry ewald contribution = -44.33373086 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file H6C3O.save init_run : 1.62s CPU 1.97s WALL ( 1 calls) electrons : 51.08s CPU 53.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.55s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 44.42s CPU 46.60s WALL ( 14 calls) sum_band : 6.19s CPU 6.30s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.08s WALL ( 15 calls) newd : 0.24s CPU 0.26s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 754 calls) cegterg : 43.26s CPU 43.65s WALL ( 364 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.28s WALL ( 364 calls) addusdens : 0.23s CPU 0.24s WALL ( 14 calls) Called by *egterg: h_psi : 27.27s CPU 27.65s WALL ( 1479 calls) s_psi : 1.10s CPU 1.15s WALL ( 1479 calls) g_psi : 0.11s CPU 0.09s WALL ( 1089 calls) cdiaghg : 9.61s CPU 9.86s WALL ( 1453 calls) cegterg:over : 1.89s CPU 1.85s WALL ( 1089 calls) cegterg:upda : 1.69s CPU 1.65s WALL ( 1089 calls) cegterg:last : 0.58s CPU 0.55s WALL ( 367 calls) cdiaghg:chol : 0.62s CPU 0.58s WALL ( 1453 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 1453 calls) cdiaghg:para : 0.56s CPU 0.61s WALL ( 2906 calls) Called by h_psi: h_psi:vloc : 23.88s CPU 24.21s WALL ( 1479 calls) h_psi:vnl : 3.25s CPU 3.27s WALL ( 1479 calls) add_vuspsi : 1.26s CPU 1.30s WALL ( 1479 calls) General routines calbec : 2.62s CPU 2.61s WALL ( 1843 calls) fft : 0.18s CPU 0.17s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 26.08s CPU 26.55s WALL ( 272288 calls) interpolate : 0.08s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 9.48s CPU 9.56s WALL ( 272853 calls) PWSCF : 0m55.12s CPU 1m 1.53s WALL This run was terminated on: 15:56:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=